1.cdx
csChFnd80/04122411162D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116    4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1520    5.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    6.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    5.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    7.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    4.6284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    6.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 22 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1)
37

>  <Formula> (1)
C21H23N3O4S

>  <MolWeight> (1)
413.49002

>  <Cat> (1)
S1057

>  <Name> (1)
Obatoclax Mesylate (GX15-070)

>  <Synonyms> (1)
N/A

>  <Target> (1)
Autophagy,Bcl-2

>  <Form> (1)
Mesylate

>  <CAS> (1)
803712-79-0

>  <URL> (1)
http://selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
Posaconazole.cdx
csChFnd80/04122411162D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7596    3.6144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   23.9139    2.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139    4.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    4.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0426    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1264    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3216    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5319    3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    4.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    3.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.3588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    5.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    6.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 30 33  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
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 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (2)
148

>  <Formula> (2)
C37H42F2N8O4

>  <MolWeight> (2)
700.7773864

>  <Cat> (2)
S1257

>  <Name> (2)
Posaconazole (SCH 56592)

>  <Synonyms> (2)
SCH 56592,POS,Noxafil

>  <Target> (2)
P450 (e.g. CYP17)

>  <Form> (2)
free base

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

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/04122411162D

 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> (3)
189

>  <Formula> (3)
C6H9N3O3

>  <MolWeight> (3)
171.15396

>  <Cat> (3)
S1907

>  <Name> (3)
Metronidazole

>  <Synonyms> (3)
N/A

>  <Target> (3)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (3)
free base

>  <CAS> (3)
443-48-1

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

$$$$
Hesperadin .cdx
csChFnd80/04122411162D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.4024    0.0000 O   0  0  0  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    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1377    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    6.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 12 16  2  0  0  0  0
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 18 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (4)
320

>  <Formula> (4)
C29H32N4O3S

>  <MolWeight> (4)
516.65438

>  <Cat> (4)
S1529

>  <Name> (4)
Hesperadin

>  <Synonyms> (4)
N/A

>  <Target> (4)
Aurora Kinase

>  <Form> (4)
free base

>  <CAS> (4)
422513-13-1

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

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/04122411162D

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M  END
>  <Mol_ID> (5)
332

>  <Formula> (5)
C47H73NO17

>  <MolWeight> (5)
924.07902

>  <Cat> (5)
S1636

>  <Name> (5)
Amphotericin B

>  <Synonyms> (5)
NSC 527017

>  <Target> (5)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (5)
free base

>  <CAS> (5)
1397-89-3

>  <URL> (5)
http://selleckchem.com/products/Amphotericin-B(Abelcet).html

$$$$
Artemether.cdx
csChFnd80/04122411162D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11  2  1  0  0  0  0
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 11 13  1  0  0  0  0
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 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
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  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (6)
366

>  <Formula> (6)
C16H26O5

>  <MolWeight> (6)
298.37464

>  <Cat> (6)
S2264

>  <Name> (6)
Artemether

>  <Synonyms> (6)
SM-224, CGP 56696

>  <Target> (6)
ADC Cytotoxin,Anti-infection

>  <Form> (6)
free base

>  <CAS> (6)
71963-77-4

>  <URL> (6)
http://selleckchem.com/products/Artemether(SM-224).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/04122411162D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (7)
373

>  <Formula> (7)
C12H9N3O5S

>  <MolWeight> (7)
307.28196

>  <Cat> (7)
S1627

>  <Name> (7)
Nitazoxanide (NSC 697855)

>  <Synonyms> (7)
NTZ, NSC 697855

>  <Target> (7)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (7)
free base

>  <CAS> (7)
55981-09-4

>  <URL> (7)
http://selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/04122411162D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (8)
380

>  <Formula> (8)
C12H15N3O2S

>  <MolWeight> (8)
265.3314

>  <Cat> (8)
S1640

>  <Name> (8)
Albendazole (SKF-62979)

>  <Synonyms> (8)
SKF-62979

>  <Target> (8)
ADC Cytotoxin,Microtubule Associated

>  <Form> (8)
free base

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

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

$$$$
Artemisinin.cdx
csChFnd80/04122411162D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (9)
386

>  <Formula> (9)
C15H22O5

>  <MolWeight> (9)
282.33218

>  <Cat> (9)
S1282

>  <Name> (9)
Artemisinin

>  <Synonyms> (9)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (9)
ADC Cytotoxin,Anti-infection

>  <Form> (9)
free base

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

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

$$$$
Artesunate.cdx
csChFnd80/04122411162D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (10)
387

>  <Formula> (10)
C19H28O8

>  <MolWeight> (10)
384.42082

>  <Cat> (10)
S2265

>  <Name> (10)
Artesunate (WR-256283)

>  <Synonyms> (10)
WR-256283

>  <Target> (10)
ADC Cytotoxin,STAT

>  <Form> (10)
free base

>  <CAS> (10)
88495-63-0

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

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/04122411162D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (11)
411

>  <Formula> (11)
C19H24N2O2

>  <MolWeight> (11)
312.40606

>  <Cat> (11)
S1691

>  <Name> (11)
Praziquantel

>  <Synonyms> (11)
N/A

>  <Target> (11)
COVID-19,Parasite

>  <Form> (11)
free base

>  <CAS> (11)
55268-74-1

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

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/04122411162D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (12)
439

>  <Formula> (12)
C10H7N3S

>  <MolWeight> (12)
201.24768

>  <Cat> (12)
S1739

>  <Name> (12)
Thiabendazole

>  <Synonyms> (12)
N/A

>  <Target> (12)
P450 (e.g. CYP17)

>  <Form> (12)
free base

>  <CAS> (12)
148-79-8

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

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/04122411162D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (13)
448

>  <Formula> (13)
C10H10N4O2S

>  <MolWeight> (13)
250.277

>  <Cat> (13)
S1770

>  <Name> (13)
Sulfadiazine

>  <Synonyms> (13)
N/A

>  <Target> (13)
Antibiotics

>  <Form> (13)
free base

>  <CAS> (13)
68-35-9

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

$$$$
pyrimethamine.cdx
csChFnd80/04122411162D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (14)
495

>  <Formula> (14)
C12H13ClN4

>  <MolWeight> (14)
248.71142

>  <Cat> (14)
S2006

>  <Name> (14)
Pyrimethamine

>  <Synonyms> (14)
RP 4753

>  <Target> (14)
DHFR

>  <Form> (14)
free base

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

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

$$$$
Daphnetin.cdx
csChFnd80/04122411162D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (15)
652

>  <Formula> (15)
C9H6O4

>  <MolWeight> (15)
178.14154

>  <Cat> (15)
S2554

>  <Name> (15)
Daphnetin

>  <Synonyms> (15)
N/A

>  <Target> (15)
EGFR,PKA,PKC

>  <Form> (15)
free base

>  <CAS> (15)
486-35-1

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

$$$$
Ornidazole.cdx
csChFnd80/04122411162D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5660    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2790    2.8436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.4512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1742    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.6169    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9700    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (16)
658

>  <Formula> (16)
C7H10ClN3O3

>  <MolWeight> (16)
219.6256

>  <Cat> (16)
S3121

>  <Name> (16)
Ornidazole

>  <Synonyms> (16)
Ro7-0207, NSC 95075

>  <Target> (16)
Bacterial

>  <Form> (16)
free base

>  <CAS> (16)
16773-42-5

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

$$$$
ivermectin.cdx
csChFnd80/04122411162D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.4210    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (17)
662

>  <Formula> (17)
C48H74O14

>  <MolWeight> (17)
875.09276

>  <Cat> (17)
S1351

>  <Name> (17)
Ivermectin (MK-933)

>  <Synonyms> (17)
MK-933

>  <Target> (17)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (17)
Free Base

>  <CAS> (17)
70288-86-7

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

$$$$
Andrographolide.cdx
csChFnd80/04122411162D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (18)
688

>  <Formula> (18)
C20H30O5

>  <MolWeight> (18)
350.4492

>  <Cat> (18)
S2261

>  <Name> (18)
Andrographolide

>  <Synonyms> (18)
N/A

>  <Target> (18)
NF-¦ÊB

>  <Form> (18)
free base

>  <CAS> (18)
5508-58-7

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

$$$$
Asiatic acid.cdx
csChFnd80/04122411162D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.6249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    8.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  1  6  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (19)
692

>  <Formula> (19)
C30H48O5

>  <MolWeight> (19)
488.69912

>  <Cat> (19)
S2266

>  <Name> (19)
Asiatic Acid

>  <Synonyms> (19)
Dammarolic acid, Asiantic acid

>  <Target> (19)
p38 MAPK

>  <Form> (19)
free base

>  <CAS> (19)
464-92-6

>  <URL> (19)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Cinchonidine.cdx
csChFnd80/04122411162D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    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
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (20)
704

>  <Formula> (20)
C19H22N2O

>  <MolWeight> (20)
294.39078

>  <Cat> (20)
S2282

>  <Name> (20)
Cinchonidine

>  <Synonyms> (20)
N/A

>  <Target> (20)
Anti-infection,Serotonin Transporter

>  <Form> (20)
free base

>  <CAS> (20)
485-71-2

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

$$$$
Kaempferol.cdx
csChFnd80/04122411162D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (21)
728

>  <Formula> (21)
C15H10O6

>  <MolWeight> (21)
286.2363

>  <Cat> (21)
S2314

>  <Name> (21)
Kaempferol (NSC 407289)

>  <Synonyms> (21)
Robigenin

>  <Target> (21)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (21)
free base

>  <CAS> (21)
520-18-3

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

$$$$
Osthole.cdx
csChFnd80/04122411162D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (22)
745

>  <Formula> (22)
C15H16O3

>  <MolWeight> (22)
244.28574

>  <Cat> (22)
S2337

>  <Name> (22)
Osthole

>  <Synonyms> (22)
Osthol

>  <Target> (22)
Others

>  <Form> (22)
free base

>  <CAS> (22)
484-12-8

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

$$$$
Piperine.cdx
csChFnd80/04122411162D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (23)
751

>  <Formula> (23)
C17H19NO3

>  <MolWeight> (23)
285.33766

>  <Cat> (23)
S2344

>  <Name> (23)
Piperine

>  <Synonyms> (23)
1-Piperoylpiperidine

>  <Target> (23)
P450 (e.g. CYP17)

>  <Form> (23)
free base

>  <CAS> (23)
94-62-2

>  <URL> (23)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Fenbendazole.cdx
csChFnd80/04122411162D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (24)
777

>  <Formula> (24)
C15H13N3O2S

>  <MolWeight> (24)
299.34762

>  <Cat> (24)
S2468

>  <Name> (24)
Fenbendazole

>  <Synonyms> (24)
Fenbendazol,Phenbendasol

>  <Target> (24)
Parasite

>  <Form> (24)
free base

>  <CAS> (24)
43210-67-9

>  <URL> (24)
http://selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/04122411162D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6542    5.0779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9476    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    6.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2762    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    8.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    6.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (25)
803

>  <Formula> (25)
C20H29ClN2O4

>  <MolWeight> (25)
396.90826

>  <Cat> (25)
S2502

>  <Name> (25)
Quinine HCl Dihydrate

>  <Synonyms> (25)
N/A

>  <Target> (25)
Potassium Channel

>  <Form> (25)
Hydrochloride dihydrate

>  <CAS> (25)
6119-47-7

>  <URL> (25)
http://selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Sulfadoxine.cdx
csChFnd80/04122411162D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (26)
810

>  <Formula> (26)
C12H14N4O4S

>  <MolWeight> (26)
310.32896

>  <Cat> (26)
S2511

>  <Name> (26)
Sulfadoxine

>  <Synonyms> (26)
Sulphadoxine

>  <Target> (26)
Anti-infection

>  <Form> (26)
free base

>  <CAS> (26)
2447-57-6

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

$$$$
Secnidazole.cdx
csChFnd80/04122411162D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    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  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (27)
826

>  <Formula> (27)
C7H11N3O3

>  <MolWeight> (27)
185.18054

>  <Cat> (27)
S2537

>  <Name> (27)
Secnidazole

>  <Synonyms> (27)
PM 185184, RP 14539

>  <Target> (27)
Anti-infection

>  <Form> (27)
free base

>  <CAS> (27)
3366-95-8

>  <URL> (27)
http://selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/04122411162D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6011    4.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011    3.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    2.8146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    3.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2342    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    7.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    7.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4425    4.9146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6507    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8589    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6507    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0053    3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747    3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0747    4.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1379    5.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    5.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011    2.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    2.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    2.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    6.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
  7 21  2  0  0  0  0
  2 22  1  1  0  0  0
  8 23  1  1  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (28)
839

>  <Formula> (28)
C19H18ClN5O7S3

>  <MolWeight> (28)
560.02352

>  <Cat> (28)
S2543

>  <Name> (28)
Ceftiofur HCl

>  <Synonyms> (28)
U-67279A,Excenel hydrochloride

>  <Target> (28)
Antibiotics,Bacterial

>  <Form> (28)
Hydrochloride

>  <CAS> (28)
103980-44-5

>  <URL> (28)
http://selleckchem.com/products/Ceftiofur-hydrochloride.html

$$$$
Clorsulon.cdx
csChFnd80/04122411162D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (29)
948

>  <Formula> (29)
C8H8Cl3N3O4S2

>  <MolWeight> (29)
380.65582

>  <Cat> (29)
S2613

>  <Name> (29)
Clorsulon

>  <Synonyms> (29)
MK-401,L631529

>  <Target> (29)
Anti-infection

>  <Form> (29)
free base

>  <CAS> (29)
60200-06-8

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

$$$$
Albendazole oxide.cdx
csChFnd80/04122411162D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9049    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (30)
960

>  <Formula> (30)
C12H15N3O3S

>  <MolWeight> (30)
281.3308

>  <Cat> (30)
S1836

>  <Name> (30)
Albendazole Oxide

>  <Synonyms> (30)
Ricobendazole,Albendazole sulfoxide

>  <Target> (30)
Microtubule Associated

>  <Form> (30)
free base

>  <CAS> (30)
54029-12-8

>  <URL> (30)
http://selleckchem.com/products/albendazole-oxide-ricobendazole.html

$$$$
Lonidamine.cdx
csChFnd80/04122411162D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (31)
976

>  <Formula> (31)
C15H10Cl2N2O2

>  <MolWeight> (31)
321.1581

>  <Cat> (31)
S2610

>  <Name> (31)
Lonidamine (AF-1890)

>  <Synonyms> (31)
Diclondazolic Acid, DICA

>  <Target> (31)
Carbohydrate Metabolism,Others

>  <Form> (31)
free base

>  <CAS> (31)
50264-69-2

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

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/04122411162D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.4218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (32)
1093

>  <Formula> (32)
C22H19ClO3

>  <MolWeight> (32)
366.83746

>  <Cat> (32)
S3079

>  <Name> (32)
Atovaquone

>  <Synonyms> (32)
Atavaquone

>  <Target> (32)
COVID-19,Fungal,Parasite

>  <Form> (32)
free base

>  <CAS> (32)
95233-18-4

>  <URL> (32)
http://selleckchem.com/products/atovaquone-atavaquone.html

$$$$
Betulinic acid.cdx
csChFnd80/04122411162D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (33)
1106

>  <Formula> (33)
C30H48O3

>  <MolWeight> (33)
456.70032

>  <Cat> (33)
S3603

>  <Name> (33)
Betulinic acid

>  <Synonyms> (33)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (33)
NF-¦ÊB,Topoisomerase

>  <Form> (33)
free base

>  <CAS> (33)
472-15-1

>  <URL> (33)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Oxfendazole.cdx
csChFnd80/04122411162D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (34)
1159

>  <Formula> (34)
C15H13N3O3S

>  <MolWeight> (34)
315.34702

>  <Cat> (34)
S1830

>  <Name> (34)
Oxfendazole

>  <Synonyms> (34)
RS-8858,Fenbendazole sulfoxide

>  <Target> (34)
Parasite

>  <Form> (34)
free base

>  <CAS> (34)
53716-50-0

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

$$$$
Arecoline hydrobromide.cdx
csChFnd80/04122411162D

 12 11  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (35)
1236

>  <Formula> (35)
C8H14BrNO2

>  <MolWeight> (35)
236.10626

>  <Cat> (35)
S2614

>  <Name> (35)
Arecoline HBr

>  <Synonyms> (35)
NSC-31750

>  <Target> (35)
AChR

>  <Form> (35)
HBr

>  <CAS> (35)
300-08-3

>  <URL> (35)
https://www.selleckchem.com/products/arecoline-hbr.html

$$$$
ronidazole.cdx
csChFnd80/04122411162D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4119    6.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    5.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    7.3245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    8.7170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2854    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (36)
1271

>  <Formula> (36)
C6H8N4O4

>  <MolWeight> (36)
200.15212

>  <Cat> (36)
S4062

>  <Name> (36)
Ronidazole

>  <Synonyms> (36)
N/A

>  <Target> (36)
Anti-infection

>  <Form> (36)
free base

>  <CAS> (36)
7681-76-7

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

$$$$
Toltrazuril.cdx
csChFnd80/04122411162D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (37)
1277

>  <Formula> (37)
C18H14F3N3O4S

>  <MolWeight> (37)
425.3816696

>  <Cat> (37)
S4044

>  <Name> (37)
Toltrazuril

>  <Synonyms> (37)
N/A

>  <Target> (37)
Parasite

>  <Form> (37)
free base

>  <CAS> (37)
69004-03-1

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

$$$$
tinidazole.cdx
csChFnd80/04122411162D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    4.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1381    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743    5.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    3.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (38)
1299

>  <Formula> (38)
C8H13N3O4S

>  <MolWeight> (38)
247.27152

>  <Cat> (38)
S4068

>  <Name> (38)
Tinidazole

>  <Synonyms> (38)
CP12574

>  <Target> (38)
Parasite

>  <Form> (38)
free base

>  <CAS> (38)
19387-91-8

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

$$$$
Tilmicosin.cdx
csChFnd80/04122411162D

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.6764    4.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1398    6.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7743    3.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    5.1566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5375    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341    7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    3.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4577    3.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5120    6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    8.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2189    2.5432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1377    4.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0577    9.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    9.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    1.8044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5175    1.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    3.8966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4254    5.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    9.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   10.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.4966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9000    0.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4442    4.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1065    6.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    8.5476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2042    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4242    5.9655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2854    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1598    7.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4198    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    7.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054   10.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6031    8.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  8  1  0  0  0  0
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M  END
>  <Mol_ID> (39)
1314

>  <Formula> (39)
C46H80N2O13

>  <MolWeight> (39)
869.133

>  <Cat> (39)
S4122

>  <Name> (39)
Tilmicosin

>  <Synonyms> (39)
EL 870,LY-177370

>  <Target> (39)
Antibiotics

>  <Form> (39)
free base

>  <CAS> (39)
108050-54-0

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

$$$$
Dinitolmide.cdx
csChFnd80/04122411162D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  2 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (40)
1321

>  <Formula> (40)
C8H7N3O5

>  <MolWeight> (40)
225.15828

>  <Cat> (40)
S4141

>  <Name> (40)
Dinitolmide

>  <Synonyms> (40)
Zoalene

>  <Target> (40)
Parasite

>  <Form> (40)
free base

>  <CAS> (40)
148-01-6

>  <URL> (40)
http://selleckchem.com/products/dinitolmide-zoalene.html

$$$$
Cyromazine.cdx
csChFnd80/04122411162D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (41)
1340

>  <Formula> (41)
C6H10N6

>  <MolWeight> (41)
166.1838

>  <Cat> (41)
S4167

>  <Name> (41)
Cyromazine

>  <Synonyms> (41)
Cyromazin,CGA-72662

>  <Target> (41)
Parasite

>  <Form> (41)
free base

>  <CAS> (41)
66215-27-8

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

$$$$
triclabendazole.cdx
csChFnd80/04122411162D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (42)
1354

>  <Formula> (42)
C14H9Cl3N2OS

>  <MolWeight> (42)
359.65806

>  <Cat> (42)
S4114

>  <Name> (42)
Triclabendazole

>  <Synonyms> (42)
CGA-89317,tcbz

>  <Target> (42)
Microtubule Associated

>  <Form> (42)
free base

>  <CAS> (42)
68786-66-3

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

$$$$
Primaquine diphosphate.cdx
csChFnd80/04122411162D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    7.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    9.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.7198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6247    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1182    5.5563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (43)
1357

>  <Formula> (43)
C15H27N3O9P2

>  <MolWeight> (43)
455.337102

>  <Cat> (43)
S4237

>  <Name> (43)
Primaquine Diphosphate

>  <Synonyms> (43)
N/A

>  <Target> (43)
Anti-infection

>  <Form> (43)
Diphosphate

>  <CAS> (43)
63-45-6

>  <URL> (43)
http://selleckchem.com/products/primaquine-diphosphate.html

$$$$
Broxyquinoline.cdx
csChFnd80/04122411162D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (44)
1363

>  <Formula> (44)
C9H5Br2NO

>  <MolWeight> (44)
302.9501

>  <Cat> (44)
S4195

>  <Name> (44)
Broxyquinoline

>  <Synonyms> (44)
Dibromohydroxyquinoline

>  <Target> (44)
Anti-infection

>  <Form> (44)
free base

>  <CAS> (44)
521-74-4

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

$$$$
Furaltadone HCl.cdx
csChFnd80/04122411162D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5670    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    3.2355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4664    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    4.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1973    4.1319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (45)
1371

>  <Formula> (45)
C13H17ClN4O6

>  <MolWeight> (45)
360.75028

>  <Cat> (45)
S4203

>  <Name> (45)
Furaltadone HCl

>  <Synonyms> (45)
Altafur hydrochloride

>  <Target> (45)
Bacterial

>  <Form> (45)
Hydrochloride

>  <CAS> (45)
3759-92-0

>  <URL> (45)
http://selleckchem.com/products/furaltadone-hcl.html

$$$$
Valnemulin HCl.cdx
csChFnd80/04122411162D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    7.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7994    4.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3768    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (46)
1377

>  <Formula> (46)
C31H53ClN2O5S

>  <MolWeight> (46)
601.28092

>  <Cat> (46)
S4216

>  <Name> (46)
Valnemulin HCl

>  <Synonyms> (46)
N/A

>  <Target> (46)
Bacterial

>  <Form> (46)
Hydrochloride

>  <CAS> (46)
133868-46-9

>  <URL> (46)
http://selleckchem.com/products/valnemulin-hcl.html

$$$$
Diminazene aceturate.cdx
csChFnd80/04122411162D

 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 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
    0.5726    7.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    7.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    5.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    6.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    7.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    8.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457    7.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    7.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0706    7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    5.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2831    7.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4955    7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4955    9.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7079    7.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (47)
1381

>  <Formula> (47)
C22H29N9O6

>  <MolWeight> (47)
515.52236

>  <Cat> (47)
S4104

>  <Name> (47)
Diminazene Aceturate

>  <Synonyms> (47)
Diminazene diaceturate

>  <Target> (47)
ACE,Parasite

>  <Form> (47)
Aceturate

>  <CAS> (47)
908-54-3

>  <URL> (47)
http://selleckchem.com/products/diminazene-aceturate.html

$$$$
S4971 Buparvaquone.cdx
csChFnd80/04122411162D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4229    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    5.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    1.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0667    2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8417    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
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 10 14  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (48)
1404

>  <Formula> (48)
C21H26O3

>  <MolWeight> (48)
326.42934

>  <Cat> (48)
S4971

>  <Name> (48)
Buparvaquone

>  <Synonyms> (48)
Butalex

>  <Target> (48)
Anti-infection

>  <Form> (48)
free base

>  <CAS> (48)
88426-33-9

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

$$$$
Nithiamide.cdx
csChFnd80/04122411162D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (49)
1417

>  <Formula> (49)
C5H5N3O3S

>  <MolWeight> (49)
187.1765

>  <Cat> (49)
S4232

>  <Name> (49)
Nithiamide

>  <Synonyms> (49)
CL 5279

>  <Target> (49)
Anti-infection

>  <Form> (49)
free base

>  <CAS> (49)
140-40-9

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

$$$$
Phenothiazine.cdx
csChFnd80/04122411162D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (50)
1430

>  <Formula> (50)
C12H9NS

>  <MolWeight> (50)
199.27156

>  <Cat> (50)
S4251

>  <Name> (50)
Phenothiazine

>  <Synonyms> (50)
ENT 38

>  <Target> (50)
Dopamine Receptor

>  <Form> (50)
free base

>  <CAS> (50)
92-84-2

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

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/04122411162D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0459    0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.0467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    8.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878   10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (51)
1441

>  <Formula> (51)
C23H32Cl3N3O

>  <MolWeight> (51)
472.87868

>  <Cat> (51)
S4255

>  <Name> (51)
Quinacrine 2HCl

>  <Synonyms> (51)
Quinacrine dihydrochloride

>  <Target> (51)
Phospholipase (e.g. PLA)

>  <Form> (51)
Dihydrochloride

>  <CAS> (51)
69-05-6

>  <URL> (51)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
Flufenamic acid.cdx
csChFnd80/04122411162D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (52)
1466

>  <Formula> (52)
C14H10F3NO2

>  <MolWeight> (52)
281.2299096

>  <Cat> (52)
S4268

>  <Name> (52)
Flufenamic acid

>  <Synonyms> (52)
N/A

>  <Target> (52)
Immunology & Inflammation related

>  <Form> (52)
free base

>  <CAS> (52)
530-78-9

>  <URL> (52)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Doxycycline hyclate.cdx
csChFnd80/04122411162D

 74 76  0  0  0  0  0  0  0  0999 V2000
    0.0000   13.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   11.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2854    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5600    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7724    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2854    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9052   13.7011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7593   10.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8894    8.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6811    7.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 24  2  0  0  0  0
 14 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  1  0  0  0
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 29 30  1  0  0  0  0
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 13 34  1  1  0  0  0
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 44 39  1  0  0  0  0
 42 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  2  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 47  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 50 56  1  0  0  0  0
 52 57  2  0  0  0  0
 44 58  2  0  0  0  0
 48 59  1  0  0  0  0
 40 60  1  0  0  0  0
 41 61  1  1  0  0  0
 45 62  1  1  0  0  0
 49 63  1  1  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 42 66  1  1  0  0  0
 46 67  1  1  0  0  0
 47 68  1  1  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
>  <Mol_ID> (53)
1473

>  <Formula> (53)
C46H58Cl2N4O18

>  <MolWeight> (53)
1025.87472

>  <Cat> (53)
S4163

>  <Name> (53)
Doxycycline Hyclate (WC2031)

>  <Synonyms> (53)
Doxycycline hydrochloride hemiethanolate hemihydrate

>  <Target> (53)
Antineoplastic and Immunosuppressive Antibiotics,MMP

>  <Form> (53)
hyclate

>  <CAS> (53)
24390-14-5

>  <URL> (53)
http://selleckchem.com/products/doxycycline-hyclate.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/04122411162D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (54)
1492

>  <Formula> (54)
C17H21ClN2S

>  <MolWeight> (54)
320.88004

>  <Cat> (54)
S4293

>  <Name> (54)
Promethazine HCl

>  <Synonyms> (54)
N/A

>  <Target> (54)
Histamine Receptor

>  <Form> (54)
Hydrochloride

>  <CAS> (54)
58-33-3

>  <URL> (54)
http://selleckchem.com/products/promethazine-hcl.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/04122411162D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (55)
1500

>  <Formula> (55)
C17H17ClF6N2O

>  <MolWeight> (55)
414.7730992

>  <Cat> (55)
S4420

>  <Name> (55)
Mefloquine HCl

>  <Synonyms> (55)
Mefloquin hydrochloride

>  <Target> (55)
Anti-infection

>  <Form> (55)
Hydrochloride

>  <CAS> (55)
51773-92-3

>  <URL> (55)
http://selleckchem.com/products/mefloquine-hcl.html

$$$$
Nitenpyram.cdx
csChFnd80/04122411162D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (56)
1513

>  <Formula> (56)
C11H15ClN4O2

>  <MolWeight> (56)
270.7154

>  <Cat> (56)
S4422

>  <Name> (56)
Nitenpyram

>  <Synonyms> (56)
Bestguard,Capstar

>  <Target> (56)
AChR,Parasite

>  <Form> (56)
free base

>  <CAS> (56)
150824-47-8

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

$$$$
Chloroxylenol.cdx
csChFnd80/04122411162D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (57)
1542

>  <Formula> (57)
C8H9ClO

>  <MolWeight> (57)
156.60946

>  <Cat> (57)
S4518

>  <Name> (57)
Chloroxylenol

>  <Synonyms> (57)
N/A

>  <Target> (57)
Antiviral,Bacterial

>  <Form> (57)
free base

>  <CAS> (57)
88-04-0

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

$$$$
Pentamidine isethionate.cdx
csChFnd80/04122411162D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (58)
1550

>  <Formula> (58)
C23H36N4O10S2

>  <MolWeight> (58)
592.68274

>  <Cat> (58)
S4007

>  <Name> (58)
Pentamidine isethionate

>  <Synonyms> (58)
N/A

>  <Target> (58)
phosphatase

>  <Form> (58)
isethionate

>  <CAS> (58)
140-64-7

>  <URL> (58)
http://selleckchem.com/products/pentamidine-isethionate.html

$$$$
Furazolidone.cdx
csChFnd80/04122411162D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (59)
1554

>  <Formula> (59)
C8H7N3O5

>  <MolWeight> (59)
225.15828

>  <Cat> (59)
S4528

>  <Name> (59)
Furazolidone

>  <Synonyms> (59)
Furoxone

>  <Target> (59)
Bacterial

>  <Form> (59)
free base

>  <CAS> (59)
67-45-8

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

$$$$
Bithionol.cdx
csChFnd80/04122411162D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (60)
1564

>  <Formula> (60)
C12H6Cl4O2S

>  <MolWeight> (60)
356.05184

>  <Cat> (60)
S4552

>  <Name> (60)
Bithionol

>  <Synonyms> (60)
Actamer

>  <Target> (60)
cAMP

>  <Form> (60)
free base

>  <CAS> (60)
97-18-7

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

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/04122411162D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (61)
1566

>  <Formula> (61)
C16H29N3O8

>  <MolWeight> (61)
391.41676

>  <Cat> (61)
S4564

>  <Name> (61)
Diethylcarbamazine citrate

>  <Synonyms> (61)
N/A

>  <Target> (61)
Parasite

>  <Form> (61)
citrate

>  <CAS> (61)
1642-54-2

>  <URL> (61)
http://selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/04122411162D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (62)
1575

>  <Formula> (62)
C12H18O2

>  <MolWeight> (62)
194.27012

>  <Cat> (62)
S4571

>  <Name> (62)
Hexylresorcinol

>  <Synonyms> (62)
4-Hexylresorcinol

>  <Target> (62)
Tyrosinase

>  <Form> (62)
free base

>  <CAS> (62)
136-77-6

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

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/04122411162D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6213    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.5870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (63)
1578

>  <Formula> (63)
C9H5I2NO

>  <MolWeight> (63)
396.95104

>  <Cat> (63)
S4565

>  <Name> (63)
Diiodohydroxyquinoline

>  <Synonyms> (63)
Iodoquinol

>  <Target> (63)
Bacterial

>  <Form> (63)
free base

>  <CAS> (63)
83-73-8

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

$$$$
S4559 Cloxiquine.cdx
csChFnd80/04122411162D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (64)
1579

>  <Formula> (64)
C9H6ClNO

>  <MolWeight> (64)
179.60304

>  <Cat> (64)
S4559

>  <Name> (64)
Cloxiquine

>  <Synonyms> (64)
5-Chloro-8-quinolinol, Dermofungin

>  <Target> (64)
Fungal

>  <Form> (64)
free base

>  <CAS> (64)
130-16-5

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

$$$$
Urethane.cdx
csChFnd80/04122411162D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (65)
1588

>  <Formula> (65)
C3H7NO2

>  <MolWeight> (65)
89.09318

>  <Cat> (65)
S4544

>  <Name> (65)
Urethane

>  <Synonyms> (65)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (65)
Bacterial

>  <Form> (65)
free base

>  <CAS> (65)
51-79-6

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

$$$$

csChFnd80/04122411162D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (66)
1601

>  <Formula> (66)
C20H28Cl3N3O3

>  <MolWeight> (66)
464.81362

>  <Cat> (66)
S4589

>  <Name> (66)
Amodiaquine dihydrochloride dihydrate

>  <Synonyms> (66)
N/A

>  <Target> (66)
Histone Methyltransferase,HNMT,Transferase

>  <Form> (66)
dihydrochloride dihydrate

>  <CAS> (66)
6398-98-7

>  <URL> (66)
http://selleckchem.com/products/amodiaquine-dihydrochloride-dihydrate.html

$$$$
S4612 Dapson.cdx
csChFnd80/04122411162D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (67)
1610

>  <Formula> (67)
C12H12N2O2S

>  <MolWeight> (67)
248.30088

>  <Cat> (67)
S4612

>  <Name> (67)
Dapson

>  <Synonyms> (67)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis(4-aminophenyl) sulfone, DDS

>  <Target> (67)
Antibiotics

>  <Form> (67)
free base

>  <CAS> (67)
80-08-0

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

$$$$
S4610 Mebendazole.cdx
csChFnd80/04122411162D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (68)
1611

>  <Formula> (68)
C16H13N3O3

>  <MolWeight> (68)
295.29272

>  <Cat> (68)
S4610

>  <Name> (68)
Mebendazole

>  <Synonyms> (68)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (68)
Parasite

>  <Form> (68)
free base

>  <CAS> (68)
31431-39-7

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

$$$$
S4650 Atipamezole.cdx
csChFnd80/04122411162D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (69)
1622

>  <Formula> (69)
C14H16N2

>  <MolWeight> (69)
212.29024

>  <Cat> (69)
S4650

>  <Name> (69)
Atipamezole

>  <Synonyms> (69)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (69)
Adrenergic Receptor

>  <Form> (69)
Free Base

>  <CAS> (69)
104054-27-5

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

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/04122411162D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (70)
1623

>  <Formula> (70)
C14H17ClN2

>  <MolWeight> (70)
248.75118

>  <Cat> (70)
S4649

>  <Name> (70)
Atipamezole hydrochloride

>  <Synonyms> (70)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (70)
Adrenergic Receptor

>  <Form> (70)
hydrochloride

>  <CAS> (70)
104075-48-1

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

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/04122411162D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (71)
1651

>  <Formula> (71)
C9H5ClINO

>  <MolWeight> (71)
305.49957

>  <Cat> (71)
S4601

>  <Name> (71)
Clioquinol

>  <Synonyms> (71)
Iodochlorhydroxyquin, Chinoform

>  <Target> (71)
Fungal

>  <Form> (71)
free base

>  <CAS> (71)
130-26-7

>  <URL> (71)
http://selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/04122411162D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  2  6  1  0  0  0  0
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  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (72)
1748

>  <Formula> (72)
C9H9N3O2

>  <MolWeight> (72)
191.18666

>  <Cat> (72)
S3676

>  <Name> (72)
Carbendazim

>  <Synonyms> (72)
Mercarzole, Carbendazole

>  <Target> (72)
Fungal

>  <Form> (72)
free base

>  <CAS> (72)
10605-21-7

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

$$$$
S3713 Moxidectin.cdx
csChFnd80/04122411162D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.4539   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6708    9.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8474   10.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.2637   10.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6266   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5308    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6489    8.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 25 30  1  6  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 41  1  6  0  0  0
 29 35  1  0  0  0  0
 29 36  2  0  0  0  0
 31 37  1  0  0  0  0
 31 34  1  0  0  0  0
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 36 39  1  0  0  0  0
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 16 43  1  0  0  0  0
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 10 45  1  6  0  0  0
 32 46  1  6  0  0  0
 34 47  1  1  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (73)
1761

>  <Formula> (73)
C37H53NO8

>  <MolWeight> (73)
639.81862

>  <Cat> (73)
S3713

>  <Name> (73)
Moxidectin

>  <Synonyms> (73)
Milbemycin B

>  <Target> (73)
Parasite

>  <Form> (73)
free base

>  <CAS> (73)
113507-06-5

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

$$$$
S3746 Lumefantrine.cdx
csChFnd80/04122411162D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.2154    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    6.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8638    7.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (74)
1800

>  <Formula> (74)
C30H32Cl3NO

>  <MolWeight> (74)
528.94018

>  <Cat> (74)
S3746

>  <Name> (74)
Lumefantrine

>  <Synonyms> (74)
benflumetol

>  <Target> (74)
Anti-infection

>  <Form> (74)
free base

>  <CAS> (74)
82186-77-4

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

$$$$
S3707 Ethopabate.cdx
csChFnd80/04122411162D

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  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (75)
1804

>  <Formula> (75)
C12H15NO4

>  <MolWeight> (75)
237.2518

>  <Cat> (75)
S3707

>  <Name> (75)
Ethopabate

>  <Synonyms> (75)
Ethyl pabate

>  <Target> (75)
Parasite

>  <Form> (75)
free base

>  <CAS> (75)
59-06-3

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

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/04122411162D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (76)
1821

>  <Formula> (76)
C40H54N4O10S

>  <MolWeight> (76)
782.94256

>  <Cat> (76)
S3751

>  <Name> (76)
Quinidine hemisulfate hydrate

>  <Synonyms> (76)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (76)
Sodium Channel

>  <Form> (76)
hemisulfate hydrate

>  <CAS> (76)
6591-63-5

>  <URL> (76)
http://selleckchem.com/products/quinidine-sulfate.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/04122411162D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9726    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    3.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6010    2.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2352    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4479    3.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (77)
1822

>  <Formula> (77)
C12H12N4O3

>  <MolWeight> (77)
260.24868

>  <Cat> (77)
S3741

>  <Name> (77)
Benznidazole

>  <Synonyms> (77)
Radanil

>  <Target> (77)
Parasite

>  <Form> (77)
free base

>  <CAS> (77)
22994-85-0

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

$$$$
S3643 Amitraz.cdx
csChFnd80/04122411162D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (78)
1828

>  <Formula> (78)
C19H23N3

>  <MolWeight> (78)
293.40602

>  <Cat> (78)
S3643

>  <Name> (78)
Amitraz

>  <Synonyms> (78)
NSC 324552

>  <Target> (78)
Adrenergic Receptor

>  <Form> (78)
free base

>  <CAS> (78)
33089-61-1

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

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/04122411162D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (79)
1857

>  <Formula> (79)
C15H20O2

>  <MolWeight> (79)
232.3181

>  <Cat> (79)
S3829

>  <Name> (79)
Isoalantolactone

>  <Synonyms> (79)
N/A

>  <Target> (79)
Apoptosis related,Fungal

>  <CAS> (79)
470-17-7

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

$$$$
S3889 Arteether.cdx
csChFnd80/04122411162D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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  4 25  1  6  0  0  0
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  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
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 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (80)
1912

>  <Formula> (80)
C17H28O5

>  <MolWeight> (80)
312.40122

>  <Cat> (80)
S3889

>  <Name> (80)
Arteether

>  <Synonyms> (80)
N/A

>  <Target> (80)
Parasite

>  <Form> (80)
free base

>  <CAS> (80)
75887-54-6

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

$$$$
Chloroquine phosphate.cdx
csChFnd80/04122411162D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6258    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (81)
1993

>  <Formula> (81)
C18H32ClN3O8P2

>  <MolWeight> (81)
515.862502

>  <Cat> (81)
S4157

>  <Name> (81)
Chloroquine diphosphate

>  <Synonyms> (81)
N/A

>  <Target> (81)
Anti-infection,ATM/ATR,Autophagy,COVID-19,TLR

>  <Form> (81)
diphosphate

>  <CAS> (81)
50-63-5

>  <URL> (81)
http://selleckchem.com/products/chloroquine-phosphate.html

$$$$
Chlortetracycline HCl.cdx
csChFnd80/04122411162D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2888    5.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2888    4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    6.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0863    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    7.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.8848    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8709    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279    6.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    8.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    8.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.5653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6558    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    7.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435    4.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    2.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    7.9653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    7.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 21 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (82)
1994

>  <Formula> (82)
C22H24Cl2N2O8

>  <MolWeight> (82)
515.34056

>  <Cat> (82)
S4156

>  <Name> (82)
Chlortetracycline HCl (NSC 13252)

>  <Synonyms> (82)
7-Chlorotetracycline HCl, Aureomycin monohydrochloride

>  <Target> (82)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (82)
Hydrochloride

>  <CAS> (82)
64-72-2

>  <URL> (82)
http://selleckchem.com/products/chlortetracycline-hcl.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/04122411162D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3401    9.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
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 13  2  1  0  0  0  0
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 15  4  1  0  0  0  0
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 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
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  8 20  1  0  0  0  0
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  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
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M  END
>  <Mol_ID> (83)
2040

>  <Formula> (83)
C30H46O3

>  <MolWeight> (83)
454.68444

>  <Cat> (83)
S3900

>  <Name> (83)
Betulonic acid

>  <Synonyms> (83)
Liquidambaric acid

>  <Target> (83)
Others

>  <Form> (83)
free base

>  <CAS> (83)
4481-62-3

>  <URL> (83)
http://selleckchem.com/products/betulonic-acid.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/04122411162D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (84)
2057

>  <Formula> (84)
C8H7NS

>  <MolWeight> (84)
149.21288

>  <Cat> (84)
S4783

>  <Name> (84)
Benzyl isothiocyanate

>  <Synonyms> (84)
Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (84)
Antibiotics

>  <Form> (84)
free base

>  <CAS> (84)
622-78-6

>  <URL> (84)
http://selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/04122411162D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    4.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (85)
2087

>  <Formula> (85)
C11H10O2

>  <MolWeight> (85)
174.1959

>  <Cat> (85)
S3978

>  <Name> (85)
5-Phenyl-2,4-pentadienoic acid

>  <Synonyms> (85)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (85)
Anti-infection

>  <Form> (85)
free base

>  <CAS> (85)
1552-94-9

>  <URL> (85)
http://selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/04122411162D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8068    2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    3.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4735    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (86)
2107

>  <Formula> (86)
C15H18O3

>  <MolWeight> (86)
246.30162

>  <Cat> (86)
S3999

>  <Name> (86)
¦Á-santonin

>  <Synonyms> (86)
N/A

>  <Target> (86)
Parasite

>  <Form> (86)
free base

>  <CAS> (86)
481-06-1

>  <URL> (86)
http://selleckchem.com/products/alpha-santonin.html

$$$$
S4876 Robenidine Hydrochoride.cdx
csChFnd80/04122411162D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6176    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6587    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0657    5.2236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (87)
2152

>  <Formula> (87)
C15H14Cl3N5

>  <MolWeight> (87)
370.66416

>  <Cat> (87)
S4876

>  <Name> (87)
Robenidine Hydrochloride

>  <Synonyms> (87)
Dexium, Nugatex, Rasexinium, Toraxine

>  <Target> (87)
Parasite

>  <Form> (87)
hydrochloride

>  <CAS> (87)
25875-50-7

>  <URL> (87)
http://selleckchem.com/products/robenidine-hydrochoride.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/04122411162D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (88)
2158

>  <Formula> (88)
C18H16O7

>  <MolWeight> (88)
344.31544

>  <Cat> (88)
S4953

>  <Name> (88)
Usnic acid

>  <Synonyms> (88)
Usniacin

>  <Target> (88)
Akt,ERK

>  <Form> (88)
free base

>  <CAS> (88)
125-46-2

>  <URL> (88)
http://selleckchem.com/products/usnic-acid.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/04122411162D

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6629    3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2896    4.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7761    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0129    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6435    2.1512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  2  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
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (89)
2160

>  <Formula> (89)
C34H30N2O6S

>  <MolWeight> (89)
594.6768

>  <Cat> (89)
S2501

>  <Name> (89)
Pyrantel Pamoate

>  <Synonyms> (89)
Pyrantel Embonate

>  <Target> (89)
Parasite

>  <Form> (89)
salt

>  <CAS> (89)
22204-24-6

>  <URL> (89)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/04122411162D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (90)
2166

>  <Formula> (90)
C19H30O5

>  <MolWeight> (90)
338.4385

>  <Cat> (90)
S4831

>  <Name> (90)
Piperonyl butoxide

>  <Synonyms> (90)
Butacide, Ethanol butoxide, Pyrenone 606,ENT-14250

>  <Target> (90)
P450 (e.g. CYP17)

>  <CAS> (90)
51-03-6

>  <URL> (90)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4882 Resorantel.cdx
csChFnd80/04122411162D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2623    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    2.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    4.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9079    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (91)
2175

>  <Formula> (91)
C13H10BrNO3

>  <MolWeight> (91)
308.1274

>  <Cat> (91)
S4882

>  <Name> (91)
Resorantel

>  <Synonyms> (91)
N/A

>  <Target> (91)
Parasite

>  <Form> (91)
free base

>  <CAS> (91)
20788-07-2

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

$$$$
S4898 Sulfalozine sodium.cdx
csChFnd80/04122411162D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (92)
2182

>  <Formula> (92)
C10H9ClN4O2S

>  <MolWeight> (92)
284.72206

>  <Cat> (92)
S4898

>  <Name> (92)
Sulfalozine sodium

>  <Synonyms> (92)
Sulfaclozine sodium, Sulfachlopryrazine sodium

>  <Target> (92)
Parasite

>  <Form> (92)
free base

>  <CAS> (92)
102-65-8

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

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/04122411162D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6446    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    5.6026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9126    3.5029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.6970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (93)
2199

>  <Formula> (93)
C13H6Cl5NO3

>  <MolWeight> (93)
401.45664

>  <Cat> (93)
S5017

>  <Name> (93)
Oxyclozanide

>  <Synonyms> (93)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (93)
Parasite

>  <Form> (93)
free base

>  <CAS> (93)
2277-92-1

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

$$$$
S4866 Nicarbazin.cdx
csChFnd80/04122411162D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5492    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7540    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5223    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847    2.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7540    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5208    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9823    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3083    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
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 11 13  1  0  0  0  0
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 17 19  1  0  0  0  0
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 23 25  2  0  0  0  0
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 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
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M  END
>  <Mol_ID> (94)
2206

>  <Formula> (94)
C19H18N6O6

>  <MolWeight> (94)
426.38282

>  <Cat> (94)
S4866

>  <Name> (94)
Nicarbazin

>  <Synonyms> (94)
N/A

>  <Target> (94)
Parasite

>  <Form> (94)
salt

>  <CAS> (94)
330-95-0

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

$$$$
Clindamycin.cdx
csChFnd80/04122411162D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (95)
2221

>  <Formula> (95)
C18H33ClN2O5S

>  <MolWeight> (95)
424.98302

>  <Cat> (95)
S2830

>  <Name> (95)
Clindamycin

>  <Synonyms> (95)
N/A

>  <Target> (95)
Bacterial

>  <Form> (95)
Free Base

>  <CAS> (95)
18323-44-9

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

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/04122411162D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0477    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (96)
2222

>  <Formula> (96)
C18H34Cl2N2O5S

>  <MolWeight> (96)
461.44396

>  <Cat> (96)
S2457

>  <Name> (96)
Clindamycin HCl

>  <Synonyms> (96)
N/A

>  <Target> (96)
Bacterial

>  <Form> (96)
Hydrochloride

>  <CAS> (96)
21462-39-5

>  <URL> (96)
http://selleckchem.com/products/Clindamycin-hydrochloride(Dalacin).html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/04122411162D

 45 45  0  0  0  0  0  0  0  0999 V2000
   20.5777    5.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5777    4.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7902    3.7771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   25.4275    1.6771    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.6399    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3639    6.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   29.9313    7.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    8.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (97)
2223

>  <Formula> (97)
C34H64Cl2N2O6S

>  <MolWeight> (97)
699.85276

>  <Cat> (97)
S2596

>  <Name> (97)
Clindamycin palmitate HCl

>  <Synonyms> (97)
N/A

>  <Target> (97)
Bacterial

>  <Form> (97)
Hydrochloride

>  <CAS> (97)
25507-04-4

>  <URL> (97)
http://selleckchem.com/products/clindamycin-palmitate-hcl.html

$$$$
spiramycin.cdx
csChFnd80/04122411162D

 59 62  0  0  0  0  0  0  0  0999 V2000
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    3.6373   11.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1869    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21  3  1  0  0  0  0
  5 22  1  6  0  0  0
  4 23  1  6  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  6  0  0  0
 28 22  1  1  0  0  0
 29 27  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 31 40  1  1  0  0  0
 32 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  6  0  0  0
 37 45  1  1  0  0  0
 46 45  1  6  0  0  0
 36 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 35 50  1  1  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 46  1  0  0  0  0
 54 56  1  1  0  0  0
 53 57  1  6  0  0  0
 52 58  1  1  0  0  0
 52 59  1  6  0  0  0
M  END
>  <Mol_ID> (98)
2227

>  <Formula> (98)
C43H74N2O14

>  <MolWeight> (98)
843.05266

>  <Cat> (98)
S4082

>  <Name> (98)
Spiramycin

>  <Synonyms> (98)
Formacidine

>  <Target> (98)
Antibiotics

>  <Form> (98)
free base

>  <CAS> (98)
8025-81-8

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

$$$$
untitled.cdx
csChFnd80/04122411162D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (99)
2241

>  <Formula> (99)
C21H46NO4P

>  <MolWeight> (99)
407.568001

>  <Cat> (99)
S3056

>  <Name> (99)
Miltefosine

>  <Synonyms> (99)
Hexadecylphosphocholine

>  <Target> (99)
Akt

>  <Form> (99)
free base

>  <CAS> (99)
58066-85-6

>  <URL> (99)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
Hygromycin B.cdx
csChFnd80/04122411162D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (100)
2245

>  <Formula> (100)
C20H37N3O13

>  <MolWeight> (100)
527.52008

>  <Cat> (100)
S2908

>  <Name> (100)
Hygromycin B

>  <Synonyms> (100)
Hygrovetine

>  <Target> (100)
Antibiotics,Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (100)
free base

>  <CAS> (100)
31282-04-9

>  <URL> (100)
http://selleckchem.com/products/hygromycin-b.html

$$$$
G-418 sulphate.cdx
csChFnd80/04122411162D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   10.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    7.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    6.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5135    6.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1933    8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1025    6.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2015    4.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9402    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    9.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    7.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4047    9.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3997    4.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   10.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0015    1.6095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9221    2.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1167    2.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    1.0558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    1.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    1.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  9  1  1  0  0  0
  4  8  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  6  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  1  0  0  0
 21 27  1  6  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
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 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (101)
2248

>  <Formula> (101)
C20H44N4O18S2

>  <MolWeight> (101)
692.70936

>  <Cat> (101)
S3028

>  <Name> (101)
Geneticin (G418 Sulfate)

>  <Synonyms> (101)
N/A

>  <Target> (101)
Antibiotics,Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (101)
Disulfate

>  <CAS> (101)
108321-42-2

>  <URL> (101)
http://selleckchem.com/products/geneticin-g418-sulfate.html

$$$$
Oxibendazole.cdx
csChFnd80/04122411162D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (102)
2329

>  <Formula> (102)
C12H15N3O3

>  <MolWeight> (102)
249.2658

>  <Cat> (102)
S1851

>  <Name> (102)
Oxibendazole

>  <Synonyms> (102)
N/A

>  <Target> (102)
Parasite

>  <Form> (102)
Free Base

>  <CAS> (102)
20559-55-1

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

$$$$
Danofloxacin mesylate.cdx
csChFnd80/04122411162D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8692    7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    5.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.0713    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1236    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    6.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  1  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (103)
2332

>  <Formula> (103)
C20H24FN3O6S

>  <MolWeight> (103)
453.4844632

>  <Cat> (103)
S3058

>  <Name> (103)
Danofloxacin Mesylate

>  <Synonyms> (103)
CP-76136-27

>  <Target> (103)
Bacterial

>  <Form> (103)
Mesylate

>  <CAS> (103)
119478-55-6

>  <URL> (103)
http://selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Mizoribine.cdx
csChFnd80/04122411162D

 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> (104)
2342

>  <Formula> (104)
C9H13N3O6

>  <MolWeight> (104)
259.21602

>  <Cat> (104)
S1384

>  <Name> (104)
Mizoribine

>  <Synonyms> (104)
Bredinin, NSC 289637,HE 69

>  <Target> (104)
DNA/RNA Synthesis,HCV

>  <Form> (104)
free base

>  <CAS> (104)
50924-49-7

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

$$$$
Marbofloxacin.cdx
csChFnd80/04122411162D

 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
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    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
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    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> (105)
2346

>  <Formula> (105)
C17H19FN4O4

>  <MolWeight> (105)
362.3555632

>  <Cat> (105)
S1464

>  <Name> (105)
Marbofloxacin

>  <Synonyms> (105)
N/A

>  <Target> (105)
Topoisomerase

>  <Form> (105)
free base

>  <CAS> (105)
115550-35-1

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

$$$$
Flubendazole.cdx
csChFnd80/04122411162D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (106)
2407

>  <Formula> (106)
C16H12FN3O3

>  <MolWeight> (106)
313.2831832

>  <Cat> (106)
S1837

>  <Name> (106)
Flubendazole

>  <Synonyms> (106)
Flumoxanal, NSC 313680

>  <Target> (106)
Autophagy,Parasite

>  <Form> (106)
free base

>  <CAS> (106)
31430-15-6

>  <URL> (106)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/04122411162D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6407    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8531    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2738    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5527    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4895    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4201    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119    7.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (107)
2410

>  <Formula> (107)
C18H34ClN2O8PS

>  <MolWeight> (107)
504.962921

>  <Cat> (107)
S2048

>  <Name> (107)
Clindamycin Phosphate

>  <Synonyms> (107)
NSC 618653

>  <Target> (107)
Antibiotics

>  <Form> (107)
free base

>  <CAS> (107)
24729-96-2

>  <URL> (107)
http://selleckchem.com/products/clindamycin-phosphate.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/04122411162D

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.4298   11.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4313   10.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6487    9.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8643   10.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8653   11.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   12.2617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6454   13.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    9.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   12.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    8.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    9.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   14.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   10.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7697    8.8351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1532    8.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0563    9.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5758   10.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   11.2315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3893   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   12.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350    9.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    7.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    7.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158    6.4735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7015    5.0775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0677    4.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6720    6.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6490    7.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    6.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    4.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676    3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0466    6.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040    7.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    3.7048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8905    2.2950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9519    1.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2797    1.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5460    3.2131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4860    4.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8687    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9411    2.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5673    1.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9395    5.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    3.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0640    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
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  1  9  1  6  0  0  0
  3 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 13 19  1  1  0  0  0
 18 20  1  1  0  0  0
 16 21  1  1  0  0  0
 14 22  1  1  0  0  0
 15 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 35 43  1  1  0  0  0
 36 44  1  6  0  0  0
 34 45  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
M  END
>  <Mol_ID> (108)
2422

>  <Formula> (108)
C23H47N5O18S

>  <MolWeight> (108)
713.70698

>  <Cat> (108)
S4183

>  <Name> (108)
Paromomycin Sulfate

>  <Synonyms> (108)
Aminosidine sulfate

>  <Target> (108)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (108)
Sulfate

>  <CAS> (108)
1263-89-4

>  <URL> (108)
http://selleckchem.com/products/paromomycin-sulfate.html

$$$$
E-64.cdx
csChFnd80/04122411162D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8344    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    6.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1363    5.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    7.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6843    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6221    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (109)
2430

>  <Formula> (109)
C15H27N5O5

>  <MolWeight> (109)
357.40538

>  <Cat> (109)
S7379

>  <Name> (109)
E-64

>  <Synonyms> (109)
N/A

>  <Target> (109)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (109)
free base

>  <CAS> (109)
66701-25-5

>  <URL> (109)
http://selleckchem.com/products/e-64.html

$$$$
Oltipraz.cdx
csChFnd80/04122411162D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2750    0.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894    0.5187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (110)
2463

>  <Formula> (110)
C8H6N2S3

>  <MolWeight> (110)
226.34164

>  <Cat> (110)
S7864

>  <Name> (110)
Oltipraz

>  <Synonyms> (110)
N/A

>  <Target> (110)
Nrf2

>  <Form> (110)
free base

>  <CAS> (110)
64224-21-1

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

$$$$
S5121 Phytol.cdx
csChFnd80/04122411162D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    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
    7.2746    2.1000    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
    6.0622    1.4000    0.0000 C   0  0  3  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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (111)
2504

>  <Formula> (111)
C20H40O

>  <MolWeight> (111)
296.531

>  <Cat> (111)
S5121

>  <Name> (111)
Phytol

>  <Synonyms> (111)
Trans-Phytol

>  <Target> (111)
PPAR

>  <Form> (111)
free base

>  <CAS> (111)
150-86-7

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

$$$$
S5173 2'-Hydroxy-4'-methylacetophenone.cdx
csChFnd80/04122411162D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6522    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (112)
2512

>  <Formula> (112)
C9H10O2

>  <MolWeight> (112)
150.1745

>  <Cat> (112)
S5173

>  <Name> (112)
2'-Hydroxy-4'-methylacetophenone

>  <Synonyms> (112)
N/A

>  <Target> (112)
Others

>  <Form> (112)
free base

>  <CAS> (112)
6921-64-8

>  <URL> (112)
http://selleckchem.com/products/2-hydroxy-4-methylacetophenone.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/04122411162D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (113)
2518

>  <Formula> (113)
C10H14O

>  <MolWeight> (113)
150.21756

>  <Cat> (113)
S3788

>  <Name> (113)
Carvacrol

>  <Synonyms> (113)
cymophenol

>  <Target> (113)
AChR

>  <Form> (113)
free base

>  <CAS> (113)
499-75-2

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

$$$$
S3860 Allicin.cdx
csChFnd80/04122411162D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (114)
2523

>  <Formula> (114)
C6H10OS2

>  <MolWeight> (114)
162.273

>  <Cat> (114)
S3860

>  <Name> (114)
Allicin

>  <Synonyms> (114)
diallyl thiosulfinate

>  <Target> (114)
Fungal

>  <Form> (114)
free base

>  <CAS> (114)
539-86-6

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

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/04122411162D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    6.6870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4689    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    5.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    7.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1712    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    8.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  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
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (115)
2597

>  <Formula> (115)
C28H29NO4

>  <MolWeight> (115)
443.53416

>  <Cat> (115)
S4389

>  <Name> (115)
Bephenium Hydroxynaphthoate

>  <Synonyms> (115)
NSC 759245

>  <Target> (115)
AChR,Parasite

>  <Form> (115)
hydroxynaphthoa

>  <CAS> (115)
3818-50-6

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

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/04122411162D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.7222   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    8.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    6.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    6.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0824    7.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    8.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513   10.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    3.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    3.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9062    3.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0759    4.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070    3.8463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2389   11.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6638   11.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8945    5.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6242    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1993    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3496    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  6  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (116)
2780

>  <Formula> (116)
C22H31Cl2N7O5

>  <MolWeight> (116)
544.43144

>  <Cat> (116)
S7417

>  <Name> (116)
Puromycin (CL13900) 2HCl

>  <Synonyms> (116)
N/A

>  <Target> (116)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (116)
Dihydrochloride

>  <CAS> (116)
58-58-2

>  <URL> (116)
http://selleckchem.com/products/Puromycin-2HCl.html

$$$$
Clopidol.cdx
csChFnd80/04122411162D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (117)
2849

>  <Formula> (117)
C7H7Cl2NO

>  <MolWeight> (117)
192.04258

>  <Cat> (117)
S4142

>  <Name> (117)
Clopidol

>  <Synonyms> (117)
WR 61112

>  <Target> (117)
Anti-infection

>  <Form> (117)
free base

>  <CAS> (117)
2971-90-6

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

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/04122411162D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    5.9602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    7.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    4.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (118)
2863

>  <Formula> (118)
C18H28ClN3O5S

>  <MolWeight> (118)
433.95002

>  <Cat> (118)
S4430

>  <Name> (118)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (118)
HCQ

>  <Target> (118)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (118)
Sulfate

>  <CAS> (118)
747-36-4

>  <URL> (118)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
Anisomycin.cdx
csChFnd80/04122411162D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0746    2.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7069    2.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    0.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    5.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    3.6948    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
  2  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  6  0  0  0
 12 19  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (119)
2965

>  <Formula> (119)
C14H19NO4

>  <MolWeight> (119)
265.30496

>  <Cat> (119)
S7409

>  <Name> (119)
Anisomycin

>  <Synonyms> (119)
Flagecidin, Wuningmeisu C

>  <Target> (119)
Apoptosis related,Autophagy,JNK

>  <Form> (119)
free base

>  <CAS> (119)
22862-76-6

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

$$$$
Licochalcone A.cdx
csChFnd80/04122411162D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (120)
2989

>  <Formula> (120)
C21H22O4

>  <MolWeight> (120)
338.39698

>  <Cat> (120)
S7828

>  <Name> (120)
Licochalcone A

>  <Synonyms> (120)
N/A

>  <Target> (120)
Estrogen/progestogen Receptor

>  <Form> (120)
free base

>  <CAS> (120)
58749-22-7

>  <URL> (120)
http://selleckchem.com/products/licochalcone-a.html

$$$$
Fumagillin.cdx
csChFnd80/04122411162D

 34 36  0  0  0  0  0  0  0  0999 V2000
   14.5156    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2156    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6156    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3156    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6156    2.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2156    2.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5156    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4556    3.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8556    3.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1569    4.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2532    3.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0672    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2804    3.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4921    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7053    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4905    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5280    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2494    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0932    4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  8 34  1  6  0  0  0
M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (121)
3025

>  <Formula> (121)
C26H34O7

>  <MolWeight> (121)
458.54396

>  <Cat> (121)
S7784

>  <Name> (121)
Fumagillin

>  <Synonyms> (121)
Amebacilin,NSC9168

>  <Target> (121)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (121)
free base

>  <CAS> (121)
23110-15-8

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

$$$$
DEET.cdx
csChFnd80/04122411162D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4322    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    5.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (122)
3114

>  <Formula> (122)
C12H17NO

>  <MolWeight> (122)
191.26948

>  <Cat> (122)
S4521

>  <Name> (122)
DEET

>  <Synonyms> (122)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (122)
Anti-infection

>  <Form> (122)
free base

>  <CAS> (122)
134-62-3

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

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/04122411162D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (123)
3135

>  <Formula> (123)
C14H12O2

>  <MolWeight> (123)
212.24388

>  <Cat> (123)
S4599

>  <Name> (123)
Benzyl benzoate

>  <Synonyms> (123)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (123)
Parasite

>  <Form> (123)
free base

>  <CAS> (123)
120-51-4

>  <URL> (123)
http://selleckchem.com/products/benzyl-benzoate.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/04122411162D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    5.4918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (124)
3142

>  <Formula> (124)
C6H15ClF2N2O3

>  <MolWeight> (124)
236.6447064

>  <Cat> (124)
S4582

>  <Name> (124)
Eflornithine (MDL-71782) hydrochloride hydrate

>  <Synonyms> (124)
Difluoromethylornithine hydrochloride hydrate, DFMO hydrochloride hydrate, RMI-71782 hydrochloride hydrate, ¦Á-difluoromethylornithine hydrochloride hydrate

>  <Target> (124)
Decarboxylase

>  <Form> (124)
hydrochloride hydrate

>  <CAS> (124)
96020-91-6

>  <URL> (124)
http://selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4706 Eugenol.cdx
csChFnd80/04122411162D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (125)
3172

>  <Formula> (125)
C10H12O2

>  <MolWeight> (125)
164.20108

>  <Cat> (125)
S4706

>  <Name> (125)
Eugenol

>  <Synonyms> (125)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (125)
Immunology & Inflammation related

>  <Form> (125)
Free Base

>  <CAS> (125)
97-53-0

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

$$$$
RRx-001.cdx
csChFnd80/04122411162D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7290    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    1.1298    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (126)
3294

>  <Formula> (126)
C5H6BrN3O5

>  <MolWeight> (126)
268.02224

>  <Cat> (126)
S8405

>  <Name> (126)
RRx-001

>  <Synonyms> (126)
N/A

>  <Target> (126)
Apoptosis related,Dehydrogenase

>  <Form> (126)
free base

>  <CAS> (126)
925206-65-1

>  <URL> (126)
http://selleckchem.com/products/rrx-001.html

$$$$
S3614 Lupeol.cdx
csChFnd80/04122411162D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2715    4.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2715    5.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0668    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4763    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0668    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0808    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    4.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    5.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7619    7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8810    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    8.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4236    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    9.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    1.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    6.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    4.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 27  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  6  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (127)
3444

>  <Formula> (127)
C30H50O

>  <MolWeight> (127)
426.7174

>  <Cat> (127)
S3614

>  <Name> (127)
Lupeol

>  <Synonyms> (127)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (127)
Immunology & Inflammation related

>  <Form> (127)
free base

>  <CAS> (127)
545-47-1

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

$$$$
S5174 Kojic acid.cdx
csChFnd80/04122411162D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (128)
3492

>  <Formula> (128)
C6H6O4

>  <MolWeight> (128)
142.10944

>  <Cat> (128)
S5174

>  <Name> (128)
Kojic acid

>  <Synonyms> (128)
N/A

>  <Target> (128)
Fungal,Tyrosinase

>  <Form> (128)
free base

>  <CAS> (128)
501-30-4

>  <URL> (128)
http://selleckchem.com/products/kojic-acid.html

$$$$
S5117 Doramectin.cdx
csChFnd80/04122411162D

 69 76  0  0  0  0  0  0  0  0999 V2000
   14.3020    3.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3020    2.0834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5773    4.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0946    4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9291    1.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773    1.3824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5968    5.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0114    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9820    8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773    8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899    8.4217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9820    9.8139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5773    9.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6899    9.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.9182    9.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331   11.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   11.4013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9646    9.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1156    9.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9182    6.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   10.3171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9126   12.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    7.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1156    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   10.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   11.8552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.3020    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9500    4.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773   11.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   13.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571    8.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  8  1  0  0  0  0
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  6 10  1  0  0  0  0
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  7 13  1  1  0  0  0
  8 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 14  1  1  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
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 24 28  1  0  0  0  0
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 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
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 38 42  1  0  0  0  0
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 39 44  1  6  0  0  0
 40 45  1  0  0  0  0
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 45 50  1  1  0  0  0
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 54 53  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
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 57 59  1  0  0  0  0
 57 60  1  1  0  0  0
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 60 68  1  0  0  0  0
 54 69  1  1  0  0  0
M  END
>  <Mol_ID> (129)
3501

>  <Formula> (129)
C50H74O14

>  <MolWeight> (129)
899.11416

>  <Cat> (129)
S5117

>  <Name> (129)
Doramectin

>  <Synonyms> (129)
Cyclohexylavermectin B1, Dectomax

>  <Target> (129)
Others

>  <Form> (129)
free base

>  <CAS> (129)
117704-25-3

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

$$$$
S5159 Doxycycline.cdx
csChFnd80/04122411162D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
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 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
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  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (130)
3518

>  <Formula> (130)
C22H24N2O8

>  <MolWeight> (130)
444.43456

>  <Cat> (130)
S5159

>  <Name> (130)
Doxycycline

>  <Synonyms> (130)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (130)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,MMP

>  <Form> (130)
free base

>  <CAS> (130)
564-25-0

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

$$$$
S5031 Sulfaquinoxaline sodium.cdx
csChFnd80/04122411162D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 17 20  1  0  0  0  0
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 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (131)
3531

>  <Formula> (131)
C14H11N4NaO2S

>  <MolWeight> (131)
322.31751

>  <Cat> (131)
S5031

>  <Name> (131)
Sulfaquinoxaline sodium

>  <Synonyms> (131)
SQ-Na

>  <Target> (131)
Parasite

>  <Form> (131)
sodium salt

>  <CAS> (131)
967-80-6

>  <URL> (131)
http://selleckchem.com/products/sulfaquinoxaline-sodium.html

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/04122411162D

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A   44
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M  END
>  <Mol_ID> (132)
3533

>  <Formula> (132)
C30H40NO7R2

>  <MolWeight> (132)
526.6411

>  <Cat> (132)
S5055

>  <Name> (132)
Milbemycin Oxime

>  <Synonyms> (132)
N/A

>  <Target> (132)
Parasite

>  <CAS> (132)
129496-10-2

>  <URL> (132)
http://selleckchem.com/products/milbemycin-oxime.html

$$$$
S5085 Azamethiphos.cdx
csChFnd80/04122411162D

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>  <Mol_ID> (133)
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C9H10ClN2O5PS

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324.677861

>  <Cat> (133)
S5085

>  <Name> (133)
Azamethiphos

>  <Synonyms> (133)
N/A

>  <Target> (133)
Others

>  <Form> (133)
free base

>  <CAS> (133)
35575-96-3

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

$$$$
S5094 Maduramycin Ammonium.cdx
csChFnd80/04122411162D

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 42 70  1  1  0  0  0
 43 71  1  1  0  0  0
M  END
>  <Mol_ID> (134)
3544

>  <Formula> (134)
C47H83NO17

>  <MolWeight> (134)
934.15842

>  <Cat> (134)
S5094

>  <Name> (134)
Maduramycin Ammonium

>  <Synonyms> (134)
N/A

>  <Target> (134)
Parasite

>  <CAS> (134)
84878-61-5

>  <URL> (134)
http://selleckchem.com/products/maduramycin-ammonium.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/04122411162D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (135)
3546

>  <Formula> (135)
C13H16N4O2

>  <MolWeight> (135)
260.29174

>  <Cat> (135)
S5200

>  <Name> (135)
Diaveridine

>  <Synonyms> (135)
AI3-23935, CCRIS-3784

>  <Target> (135)
DHFR

>  <Form> (135)
free base

>  <CAS> (135)
5355-16-8

>  <URL> (135)
http://selleckchem.com/products/diaveridine.html

$$$$
S5092 Febantel.cdx
csChFnd80/04122411162D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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 18 23  1  0  0  0  0
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 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (136)
3570

>  <Formula> (136)
C20H22N4O6S

>  <MolWeight> (136)
446.47688

>  <Cat> (136)
S5092

>  <Name> (136)
Febantel

>  <Synonyms> (136)
Rintal, Combotel, Oratel, Bay Vh 5757, Negabot Plus

>  <Target> (136)
Parasite

>  <Form> (136)
free base

>  <CAS> (136)
58306-30-2

>  <URL> (136)
http://selleckchem.com/products/febantel.html

$$$$
S5093 Rafoxanide.cdx
csChFnd80/04122411162D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (137)
3571

>  <Formula> (137)
C19H11Cl2I2NO3

>  <MolWeight> (137)
626.01048

>  <Cat> (137)
S5093

>  <Name> (137)
Rafoxanide

>  <Synonyms> (137)
Disalan, Ranide, Flukanide, Bovanide

>  <Target> (137)
Parasite

>  <Form> (137)
free base

>  <CAS> (137)
22662-39-1

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

$$$$
S5214 Imidocarb dipropionate.cdx
csChFnd80/04122411162D

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.0655    4.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (138)
3573

>  <Formula> (138)
C25H32N6O5

>  <MolWeight> (138)
496.55878

>  <Cat> (138)
S5214

>  <Name> (138)
Imidocarb dipropionate

>  <Synonyms> (138)
N/A

>  <Target> (138)
Anti-infection

>  <Form> (138)
dipropionate

>  <CAS> (138)
55750-06-6

>  <URL> (138)
http://selleckchem.com/products/Imidocarb-dipropionate.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/04122411162D

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    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  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
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (139)
3625

>  <Formula> (139)
C12H10ClN3O

>  <MolWeight> (139)
247.6803

>  <Cat> (139)
S5306

>  <Name> (139)
Forchlorfenuron (CPPU)

>  <Synonyms> (139)
KT-30

>  <Target> (139)
Others

>  <Form> (139)
free base

>  <CAS> (139)
68157-60-8

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

$$$$
S5345 Nerolidol.cdx
csChFnd80/04122411162D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (140)
3711

>  <Formula> (140)
C15H26O

>  <MolWeight> (140)
222.36634

>  <Cat> (140)
S5345

>  <Name> (140)
Nerolidol

>  <Synonyms> (140)
Peruviol

>  <Target> (140)
Parasite

>  <Form> (140)
free base

>  <CAS> (140)
7212-44-4

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

$$$$
S5237 Dihydroartemisinic acid.cdx
csChFnd80/04122411162D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.1399    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7772    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9896    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2020    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  6  0  0  0
  6 17  1  6  0  0  0
  5 18  1  6  0  0  0
  7 19  1  6  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (141)
3769

>  <Formula> (141)
C15H24O2

>  <MolWeight> (141)
236.34986

>  <Cat> (141)
S5237

>  <Name> (141)
Dihydroartemisinic acid

>  <Synonyms> (141)
N/A

>  <Target> (141)
Others

>  <Form> (141)
free base

>  <CAS> (141)
85031-59-0

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

$$$$
S5355 Piperaquine phosphate.cdx
csChFnd80/04122411162D

 42 46  0  0  0  0  0  0  0  0999 V2000
   14.5492    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.9059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (142)
3777

>  <Formula> (142)
C29H35Cl2N6O4P

>  <MolWeight> (142)
633.505761

>  <Cat> (142)
S5355

>  <Name> (142)
Piperaquine phosphate

>  <Synonyms> (142)
N/A

>  <Target> (142)
Anti-infection

>  <Form> (142)
phosphate

>  <CAS> (142)
85547-56-4

>  <URL> (142)
http://selleckchem.com/products/piperaquine-phosphate.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/04122411162D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (143)
3813

>  <Formula> (143)
C23H36Cl3N3O3

>  <MolWeight> (143)
508.90924

>  <Cat> (143)
S5435

>  <Name> (143)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (143)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (143)
Others

>  <Form> (143)
dihydrochloride, dihydrate

>  <CAS> (143)
6151-30-0

>  <URL> (143)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/04122411162D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (144)
3826

>  <Formula> (144)
C20H20O4

>  <MolWeight> (144)
324.3704

>  <Cat> (144)
S5456

>  <Name> (144)
Isobavachalcone

>  <Synonyms> (144)
Corylifolinin

>  <Target> (144)
Bacterial

>  <Form> (144)
free base

>  <CAS> (144)
20784-50-3

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

$$$$
S5530 Geraniol.cdx
csChFnd80/04122411162D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (145)
3861

>  <Formula> (145)
C10H18O

>  <MolWeight> (145)
154.24932

>  <Cat> (145)
S5530

>  <Name> (145)
Geraniol

>  <Synonyms> (145)
N/A

>  <Target> (145)
Others

>  <Form> (145)
free base

>  <CAS> (145)
106-24-1

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

$$$$
S5541 Dimetridazole.cdx
csChFnd80/04122411162D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4276    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9568    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    3.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0372    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (146)
3863

>  <Formula> (146)
C5H7N3O2

>  <MolWeight> (146)
141.12798

>  <Cat> (146)
S5541

>  <Name> (146)
Dimetridazole

>  <Synonyms> (146)
N/A

>  <Target> (146)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (146)
free base

>  <CAS> (146)
551-92-8

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

$$$$
S5557 Aklomide.cdx
csChFnd80/04122411162D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2262    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (147)
3875

>  <Formula> (147)
C7H5ClN2O3

>  <MolWeight> (147)
200.5792

>  <Cat> (147)
S5557

>  <Name> (147)
Aklomide

>  <Synonyms> (147)
2-Chloro-4-nitrobenzamide

>  <Target> (147)
Parasite

>  <Form> (147)
free base

>  <CAS> (147)
3011-89-0

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

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/04122411162D

 67 69  0  0  0  0  0  0  0  0999 V2000
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    6.3423    6.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.5506    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    6.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450   10.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 21  1  1  1  0  0  0
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M  END
>  <Mol_ID> (148)
3883

>  <Formula> (148)
C46H83N2O17P

>  <MolWeight> (148)
967.128181

>  <Cat> (148)
S5573

>  <Name> (148)
Tilmicosin phosphate

>  <Synonyms> (148)
N/A

>  <Target> (148)
Antibiotics

>  <Form> (148)
phosphate

>  <CAS> (148)
137330-13-3

>  <URL> (148)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5575 2-Benzoxazolinone.cdx
csChFnd80/04122411162D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (149)
3885

>  <Formula> (149)
C7H5NO2

>  <MolWeight> (149)
135.1201

>  <Cat> (149)
S5575

>  <Name> (149)
2-Benzoxazolinone

>  <Synonyms> (149)
2-Hydroxybenzoxazole

>  <Target> (149)
Others

>  <Form> (149)
free base

>  <CAS> (149)
59-49-4

>  <URL> (149)
http://selleckchem.com/products/2-benzoxazolinone.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/04122411162D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (150)
3897

>  <Formula> (150)
C10H16

>  <MolWeight> (150)
136.23404

>  <Cat> (150)
S5596

>  <Name> (150)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (150)
N/A

>  <Target> (150)
GABA Receptor

>  <Form> (150)
free base

>  <CAS> (150)
7785-26-4

>  <URL> (150)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/04122411162D

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    9.1874    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8997    0.7010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (151)
3917

>  <Formula> (151)
C10H11N3O5S

>  <MolWeight> (151)
285.27644

>  <Cat> (151)
S3966

>  <Name> (151)
Nifuratel

>  <Synonyms> (151)
N/A

>  <Target> (151)
Fungal

>  <Form> (151)
free base

>  <CAS> (151)
4936-47-4

>  <URL> (151)
https://www.selleckchem.com/products/nifuratel.html

$$$$
S5247 Selamectin.cdx
csChFnd80/04122411162D

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M  END
>  <Mol_ID> (152)
3925

>  <Formula> (152)
C43H63NO11

>  <MolWeight> (152)
769.96042

>  <Cat> (152)
S5247

>  <Name> (152)
Selamectin

>  <Synonyms> (152)
UK-124114

>  <Target> (152)
Parasite

>  <Form> (152)
free base

>  <CAS> (152)
220119-17-5

>  <URL> (152)
https://www.selleckchem.com/products/selamectin.html

$$$$
S5356 Ceftiofur.cdx
csChFnd80/04122411162D

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 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 32 33  2  0  0  0  0
  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (153)
3933

>  <Formula> (153)
C19H17N5O7S3

>  <MolWeight> (153)
523.56258

>  <Cat> (153)
S5356

>  <Name> (153)
Ceftiofur

>  <Synonyms> (153)
N/A

>  <Target> (153)
Bacterial

>  <Form> (153)
free base

>  <CAS> (153)
80370-57-6

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

$$$$
S5405 Propylparaben.cdx
csChFnd80/04122411162D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6398    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (154)
3943

>  <Formula> (154)
C10H12O3

>  <MolWeight> (154)
180.20048

>  <Cat> (154)
S5405

>  <Name> (154)
Propylparaben

>  <Synonyms> (154)
Propyl 4-hydroxybenzoate, 4-Hydroxybenzoic acid propyl ester, Propyl p-hydroxybenzoate, nipasol

>  <Target> (154)
Anti-infection

>  <CAS> (154)
94-13-3

>  <URL> (154)
https://www.selleckchem.com/products/propylparaben.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/04122411162D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   11.2739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   11.2739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2 10  2  0  0  0  0
 11  2  1  0  0  0  0
  2  9  1  0  0  0  0
  5  3  1  0  0  0  0
 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  2  0  0  0  0
 12  5  1  0  0  0  0
  6 14  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
  9 13  2  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 19 12  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 20 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 18  2  0  0  0  0
 25 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
>  <Mol_ID> (155)
3962

>  <Formula> (155)
C20H24Cl3N3O

>  <MolWeight> (155)
428.78306

>  <Cat> (155)
S5500

>  <Name> (155)
Amodiaquine hydrochloride

>  <Synonyms> (155)
N/A

>  <Target> (155)
Immunology & Inflammation related

>  <Form> (155)
dihydrochloride

>  <CAS> (155)
69-44-3

>  <URL> (155)
https://www.selleckchem.com/products/amodiaquine-hydrochloride.html

$$$$
S9445 Ginkgolic Acid (C130).cdx
csChFnd80/04122411162D

 23 23  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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (156)
4067

>  <Formula> (156)
C20H32O3

>  <MolWeight> (156)
320.46628

>  <Cat> (156)
S9445

>  <Name> (156)
Ginkgolic Acid (C13:0)

>  <Target> (156)
Histone Acetyltransferase,SUMO

>  <Form> (156)
free base

>  <CAS> (156)
20261-38-5

>  <URL> (156)
https://www.selleckchem.com/products/ginkgolic-acid-s9445.html

$$$$

csChFnd80/04122411162D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (157)
4083

>  <Formula> (157)
C15H12O

>  <MolWeight> (157)
208.25518

>  <Cat> (157)
S5845

>  <Name> (157)
Chalcone

>  <Synonyms> (157)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (157)
Fungal

>  <Form> (157)
Free Base

>  <CAS> (157)
94-41-7

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

$$$$

csChFnd80/04122411162D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (158)
4090

>  <Formula> (158)
C13H13N3O4

>  <MolWeight> (158)
275.26002

>  <Cat> (158)
S5863

>  <Name> (158)
Metronidazole Benzoate

>  <Synonyms> (158)
Benzoyl metronidazole

>  <Target> (158)
Bacterial

>  <Form> (158)
Benzoate

>  <CAS> (158)
13182-89-3

>  <URL> (158)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/04122411162D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (159)
4122

>  <Formula> (159)
C11H16ClN5

>  <MolWeight> (159)
253.73124

>  <Cat> (159)
S5927

>  <Name> (159)
Proguanil

>  <Synonyms> (159)
chlorguanide, chloroguanide

>  <Target> (159)
Anti-infection,DHFR

>  <Form> (159)
Free Base

>  <CAS> (159)
500-92-5

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

$$$$

csChFnd80/04122411162D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2454    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
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 14 10  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (160)
4157

>  <Formula> (160)
C17H22N4O3S2

>  <MolWeight> (160)
394.51158

>  <Cat> (160)
S8750

>  <Name> (160)
NGI-1 (ML414)

>  <Synonyms> (160)
N/A

>  <Target> (160)
Antiviral

>  <Form> (160)
Free Base

>  <CAS> (160)
790702-57-7

>  <URL> (160)
http://www.selleckchem.com/products/ngi-1ml414.html

$$$$
S9071 Nootkatone.cdx
csChFnd80/04122411162D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6371    2.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8488    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
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  3  8  1  0  0  0  0
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  4 10  1  1  0  0  0
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  8 13  1  6  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (161)
4208

>  <Formula> (161)
C15H22O

>  <MolWeight> (161)
218.33458

>  <Cat> (161)
S9071

>  <Name> (161)
Nootkatone

>  <Target> (161)
Immunology & Inflammation related

>  <Form> (161)
free base

>  <CAS> (161)
4674-50-4

>  <URL> (161)
https://www.selleckchem.com/products/nootkatone.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/04122411162D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4309    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4309    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4309    4.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    5.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (162)
4235

>  <Formula> (162)
C14H16O3

>  <MolWeight> (162)
232.27504

>  <Cat> (162)
S9100

>  <Name> (162)
Fraxinellone

>  <Target> (162)
Immunology & Inflammation related

>  <Form> (162)
free base

>  <CAS> (162)
28808-62-0

>  <URL> (162)
https://www.selleckchem.com/products/fraxinellone.html

$$$$
S9119 Leonuride.cdx
csChFnd80/04122411162D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2126    3.5008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6433    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4306    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2774    4.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8560    4.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  7 19  1  1  0  0  0
  1 20  1  1  0  0  0
 10 21  1  1  0  0  0
 22 20  1  0  0  0  0
 10 23  1  6  0  0  0
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  2  5  1  0  0  0  0
 12 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 26  1  1  0  0  0
M  END
>  <Mol_ID> (163)
4250

>  <Formula> (163)
C15H24O9

>  <MolWeight> (163)
348.34566

>  <Cat> (163)
S9119

>  <Name> (163)
Leonuride

>  <Synonyms> (163)
Ajugol

>  <Target> (163)
Others

>  <Form> (163)
free base

>  <CAS> (163)
52949-83-4

>  <URL> (163)
https://www.selleckchem.com/products/leonuride.html

$$$$
S9132 Harpagide.cdx
csChFnd80/04122411162D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8498    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 13 18  1  0  0  0  0
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M  END
>  <Mol_ID> (164)
4260

>  <Formula> (164)
C15H24O10

>  <MolWeight> (164)
364.34506

>  <Cat> (164)
S9132

>  <Name> (164)
Harpagide

>  <Target> (164)
Immunology & Inflammation related

>  <Form> (164)
free base

>  <CAS> (164)
6926-08-5

>  <URL> (164)
https://www.selleckchem.com/products/harpagide.html

$$$$
S9135 Artemisic acid.cdx
csChFnd80/04122411162D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4260    1.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 11 16  1  0  0  0  0
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M  END
>  <Mol_ID> (165)
4263

>  <Formula> (165)
C15H22O2

>  <MolWeight> (165)
234.33398

>  <Cat> (165)
S9135

>  <Name> (165)
Artemisic acid

>  <Synonyms> (165)
Artemisinic acid

>  <Target> (165)
Bacterial

>  <Form> (165)
free base

>  <CAS> (165)
80286-58-4

>  <URL> (165)
https://www.selleckchem.com/products/artemisic-acid.html

$$$$
S9167 Columbin.cdx
csChFnd80/04122411162D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.0884    4.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (166)
4287

>  <Formula> (166)
C20H22O6

>  <MolWeight> (166)
358.38508

>  <Cat> (166)
S9167

>  <Name> (166)
Columbin

>  <Target> (166)
Immunology & Inflammation related

>  <Form> (166)
free base

>  <CAS> (166)
546-97-4

>  <URL> (166)
https://www.selleckchem.com/products/columbin.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/04122411162D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.0570    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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 10 16  1  0  0  0  0
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 14 18  2  0  0  0  0
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M  END
>  <Mol_ID> (167)
4302

>  <Formula> (167)
C21H18ClNO4

>  <MolWeight> (167)
383.82492

>  <Cat> (167)
S9185

>  <Name> (167)
Nitidine Chloride

>  <Target> (167)
Anti-infection

>  <Form> (167)
free base

>  <CAS> (167)
13063-04-2

>  <URL> (167)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9291 Isopimpinellin.cdx
csChFnd80/04122411162D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5773    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 10 16  1  0  0  0  0
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 13 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (168)
4380

>  <Formula> (168)
C13H10O5

>  <MolWeight> (168)
246.2155

>  <Cat> (168)
S9291

>  <Name> (168)
Isopimpinellin

>  <Synonyms> (168)
5,8-Dimethoxypsoralen

>  <Target> (168)
Others

>  <Form> (168)
free base

>  <CAS> (168)
482-27-9

>  <URL> (168)
https://www.selleckchem.com/products/isopimpinellin.html

$$$$
S5475 Novaluron.cdx
csChFnd80/04122411162D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.6362    5.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3336    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4317    2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0317    2.4291    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1201    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  1  2  0  0  0  0
  2  9  1  0  0  0  0
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 19  2  1  0  0  0  0
 20  2  1  0  0  0  0
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 15  4  2  0  0  0  0
 16  4  1  0  0  0  0
 12  5  1  0  0  0  0
 18  5  2  0  0  0  0
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 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
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 11 10  2  0  0  0  0
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 26 11  1  0  0  0  0
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 31 16  2  0  0  0  0
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 30 32  2  0  0  0  0
 31 30  1  0  0  0  0
M  END
>  <Mol_ID> (169)
4459

>  <Formula> (169)
C17H9ClF8N2O4

>  <MolWeight> (169)
492.7045856

>  <Cat> (169)
S5475

>  <Name> (169)
Novaluron

>  <Synonyms> (169)
Rimon

>  <Target> (169)
Anti-infection

>  <Form> (169)
free base

>  <CAS> (169)
116714-46-6

>  <URL> (169)
https://www.selleckchem.com/products/novaluron.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/04122411162D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
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  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
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  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
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 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (170)
4505

>  <Formula> (170)
C30H48O4

>  <MolWeight> (170)
472.69972

>  <Cat> (170)
S9040

>  <Name> (170)
Maslinic acid

>  <Synonyms> (170)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (170)
NF-¦ÊB

>  <Form> (170)
free base

>  <CAS> (170)
4373-41-5

>  <URL> (170)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$
S5724 Dichlorophene.cdx
csChFnd80/04122411162D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 10 17  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (171)
4516

>  <Formula> (171)
C13H10Cl2O2

>  <MolWeight> (171)
269.1233

>  <Cat> (171)
S5724

>  <Name> (171)
Dichlorophen

>  <Synonyms> (171)
Dichlorophene, Bis(5-chloro-2-hydroxyphenyl)methane

>  <Target> (171)
Fungal

>  <Form> (171)
free base

>  <CAS> (171)
97-23-4

>  <URL> (171)
https://www.selleckchem.com/products/dichlorophene.html

$$$$
S9344 DL-Methionine.cdx
csChFnd80/04122411162D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (172)
4524

>  <Formula> (172)
C5H11NO2S

>  <MolWeight> (172)
149.21134

>  <Cat> (172)
S9344

>  <Name> (172)
DL-Methionine

>  <Target> (172)
Antiviral

>  <Form> (172)
free base

>  <CAS> (172)
59-51-8

>  <URL> (172)
https://www.selleckchem.com/products/dl-methionine.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/04122411162D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.4928    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0681    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6432    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556    8.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309    6.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    5.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2844    4.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    4.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968    3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4360    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4360    1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    7.0837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (173)
4566

>  <Formula> (173)
C17H14F3N3O3S

>  <MolWeight> (173)
397.3715696

>  <Cat> (173)
S5711

>  <Name> (173)
Deracoxib

>  <Synonyms> (173)
SC-046

>  <Target> (173)
COX

>  <Form> (173)
free base

>  <CAS> (173)
169590-41-4

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

$$$$

csChFnd80/04122411162D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (174)
4602

>  <Formula> (174)
C9H7NO

>  <MolWeight> (174)
145.15798

>  <Cat> (174)
S4547

>  <Name> (174)
8-Hydroxyquinoline

>  <Synonyms> (174)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (174)
Bacterial

>  <Form> (174)
Free Base

>  <CAS> (174)
148-24-3

>  <URL> (174)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/04122411162D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (175)
4638

>  <Formula> (175)
C15H14O3

>  <MolWeight> (175)
242.26986

>  <Cat> (175)
S5684

>  <Name> (175)
Lapachol

>  <Synonyms> (175)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (175)
Antiviral

>  <Form> (175)
Free Base

>  <CAS> (175)
84-79-7

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

$$$$

csChFnd80/04122411162D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
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  8 14  2  0  0  0  0
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 13 17  2  0  0  0  0
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 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (176)
4640

>  <Formula> (176)
C15H8N2O2

>  <MolWeight> (176)
248.23622

>  <Cat> (176)
S5686

>  <Name> (176)
Tryptanthrin

>  <Synonyms> (176)
N/A

>  <Target> (176)
Immunology & Inflammation related

>  <Form> (176)
Free Base

>  <CAS> (176)
13220-57-0

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

$$$$

csChFnd80/04122411162D

 45 49  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 33  1  0  0  0  0
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 32 35  1  0  0  0  0
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 22 40  1  0  0  0  0
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 13 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
>  <Mol_ID> (177)
4655

>  <Formula> (177)
C36H32N2O7

>  <MolWeight> (177)
604.64848

>  <Cat> (177)
S5722

>  <Name> (177)
Oxantel Pamoate

>  <Synonyms> (177)
N/A

>  <Target> (177)
Parasite

>  <Form> (177)
pamoate salt

>  <CAS> (177)
68813-55-8

>  <URL> (177)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/04122411162D

 62 65  0  0  0  0  0  0  0  0999 V2000
    4.2624   12.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4187   13.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   14.5485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0648   15.1634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9083   14.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   12.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   11.6882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308   15.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   16.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   17.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626   17.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 50 51  1  0  0  0  0
 46 52  1  6  0  0  0
 18 19  2  0  0  0  0
 50 53  1  1  0  0  0
 50 54  1  6  0  0  0
 49 55  1  1  0  0  0
 27 19  1  0  0  0  0
 48 56  1  6  0  0  0
 22 57  1  6  0  0  0
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 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
  2  3  1  0  0  0  0
 25 61  1  6  0  0  0
  1 61  1  0  0  0  0
 34 62  1  6  0  0  0
M  END
>  <Mol_ID> (178)
4667

>  <Formula> (178)
C43H74N2O14

>  <MolWeight> (178)
843.05266

>  <Cat> (178)
S5744

>  <Name> (178)
Spiramycin I

>  <Synonyms> (178)
Foromacidin A

>  <Target> (178)
Antibiotics

>  <Form> (178)
Free Base

>  <CAS> (178)
24916-50-5

>  <URL> (178)
http://www.selleckchem.com/products/spiramycin-i.html

$$$$

csChFnd80/04122411162D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (179)
4669

>  <Formula> (179)
C16H22N2O6S

>  <MolWeight> (179)
370.42068

>  <Cat> (179)
S5747

>  <Name> (179)
Morantel tartrate

>  <Synonyms> (179)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (179)
AChR

>  <Form> (179)
tartrate

>  <CAS> (179)
26155-31-7

>  <URL> (179)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/04122411162D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
4673

>  <Formula> (180)
C12H12N2

>  <MolWeight> (180)
184.23708

>  <Cat> (180)
S5752

>  <Name> (180)
Abametapir

>  <Synonyms> (180)
HA-44, BRN 0123183

>  <Target> (180)
MMP

>  <Form> (180)
Free Base

>  <CAS> (180)
1762-34-1

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

$$$$

csChFnd80/04122411162D

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M  END
>  <Mol_ID> (181)
4723

>  <Formula> (181)
C75H70N6O6

>  <MolWeight> (181)
1151.3949

>  <Cat> (181)
S5816

>  <Name> (181)
Pyrvinium

>  <Synonyms> (181)
N/A

>  <Target> (181)
Parasite

>  <Form> (181)
Free Base

>  <CAS> (181)
3546-41-6

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

$$$$

csChFnd80/04122411162D

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    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9057    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7085    2.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (182)
4899

>  <Formula> (182)
C22H26N2O9

>  <MolWeight> (182)
462.44984

>  <Cat> (182)
S6068

>  <Name> (182)
Doxycycline monohydrate

>  <Synonyms> (182)
N/A

>  <Target> (182)
Antibiotics

>  <Form> (182)
monohydrate

>  <CAS> (182)
17086-28-1

>  <URL> (182)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/04122411162D

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    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
    3.6331    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
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (183)
5112

>  <Formula> (183)
C38H42N2O6

>  <MolWeight> (183)
622.74988

>  <Cat> (183)
S2403

>  <Name> (183)
Tetrandrine (NSC-77037)

>  <Synonyms> (183)
Fanchinine, d-Tetrandrine

>  <Target> (183)
Calcium Channel

>  <Form> (183)
Free Base

>  <CAS> (183)
518-34-3

>  <URL> (183)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/04122411162D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (184)
5117

>  <Formula> (184)
C13H8Cl2N2O4

>  <MolWeight> (184)
327.11962

>  <Cat> (184)
S3030

>  <Name> (184)
Niclosamide (BAY2353)

>  <Synonyms> (184)
Niclocide, NSC 178296

>  <Target> (184)
Autophagy,STAT

>  <Form> (184)
Free Base

>  <CAS> (184)
50-65-7

>  <URL> (184)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/04122411162D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (185)
5144

>  <Formula> (185)
C20H22ClN3O

>  <MolWeight> (185)
355.86118

>  <Cat> (185)
S5948

>  <Name> (185)
Amodiaquine

>  <Synonyms> (185)
N/A

>  <Target> (185)
DNA/RNA Synthesis,Parasite

>  <Form> (185)
Free Base

>  <CAS> (185)
86-42-0

>  <URL> (185)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/04122411162D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (186)
5155

>  <Formula> (186)
C9H14N4O3

>  <MolWeight> (186)
226.23246

>  <Cat> (186)
S6411

>  <Name> (186)
Nimorazole

>  <Synonyms> (186)
N/A

>  <Target> (186)
Bacterial

>  <Form> (186)
Free Base

>  <CAS> (186)
6506-37-2

>  <URL> (186)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/04122411162D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.7543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (187)
5196

>  <Formula> (187)
C10H13N3O5S

>  <MolWeight> (187)
287.29232

>  <Cat> (187)
S6459

>  <Name> (187)
Nifurtimox

>  <Synonyms> (187)
BAY-2502

>  <Target> (187)
Anti-infection

>  <Form> (187)
Free Base

>  <CAS> (187)
23256-30-6

>  <URL> (187)
http://www.selleck.cn/products/nifurtimox.html

$$$$

csChFnd80/04122411162D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6336    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0330    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3339    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8773    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0980    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3271    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3271    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9769    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (188)
5198

>  <Formula> (188)
C21H20Cl2O3

>  <MolWeight> (188)
391.2877

>  <Cat> (188)
S6461

>  <Name> (188)
Permethrin

>  <Synonyms> (188)
NRDC-143

>  <Target> (188)
Anti-infection

>  <Form> (188)
Free Base

>  <CAS> (188)
52645-53-1

>  <URL> (188)
http://www.selleck.cn/products/permethrin.html

$$$$

csChFnd80/04122411162D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2123    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2123    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6291    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0459    1.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2543    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
  9 10  1  0  0  0  0
  3 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 24 29  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (189)
5205

>  <Formula> (189)
C22H17Cl2F6N3O3

>  <MolWeight> (189)
556.2850992

>  <Cat> (189)
S6470

>  <Name> (189)
Fluralaner

>  <Synonyms> (189)
A1443, AH252723

>  <Target> (189)
Chloride Channel,GABA Receptor

>  <Form> (189)
Free Base

>  <CAS> (189)
864731-61-3

>  <URL> (189)
http://www.selleck.cn/products/fluralaner.html

$$$$

csChFnd80/04122411162D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    6.0656    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0656    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    5.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (190)
5206

>  <Formula> (190)
C20H24N2OS

>  <MolWeight> (190)
340.48236

>  <Cat> (190)
S6471

>  <Name> (190)
Lucanthone

>  <Synonyms> (190)
N/A

>  <Target> (190)
Autophagy

>  <Form> (190)
Free Base

>  <CAS> (190)
479-50-5

>  <URL> (190)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/04122411162D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6993    8.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    8.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0307    8.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0308    6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3287    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2654    3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8327    4.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7614    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1442    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0251    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    8.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4247    4.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  1  7  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 16 19  1  0  0  0  0
  9 13  1  0  0  0  0
 12 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <Mol_ID> (191)
6530

>  <Formula> (191)
C22H18ClN5O2

>  <MolWeight> (191)
419.86362

>  <Cat> (191)
S6574

>  <Name> (191)
KDU691

>  <Synonyms> (191)
N/A

>  <Target> (191)
PI4K

>  <Form> (191)
free base

>  <CAS> (191)
1513879-19-0

>  <URL> (191)
http://www.selleck.cn/products/kdu691.html

$$$$

csChFnd80/04122411162D

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.5290    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (192)
6765

>  <Formula> (192)
C13H17N3O2

>  <MolWeight> (192)
247.29298

>  <Cat> (192)
S2444

>  <Name> (192)
Parbendazole

>  <Synonyms> (192)
SKF 29044

>  <Target> (192)
Microtubule Associated

>  <Form> (192)
Free Base

>  <CAS> (192)
14255-87-9

>  <URL> (192)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/04122411162D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4985    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7852    2.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490    4.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252    3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0229    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1174    3.1076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8635    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6867    1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9402    4.2401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8635    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.0023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (193)
6769

>  <Formula> (193)
C12H13N3O3S

>  <MolWeight> (193)
279.31492

>  <Cat> (193)
S2600

>  <Name> (193)
Fexinidazole

>  <Synonyms> (193)
HOE-239, Fexinidazole Winthrop

>  <Target> (193)
DNA/RNA Synthesis

>  <Form> (193)
Free Base

>  <CAS> (193)
59729-37-2

>  <URL> (193)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/04122411162D

 30 32  0  0  0  0  0  0  0  0999 V2000
   10.8374    9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    8.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275    7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    6.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    7.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    9.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374   10.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    8.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    6.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435    4.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4569    3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158    2.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3787    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400    6.3287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 24 28  1  0  0  0  0
 24 23  1  6  0  0  0
 16 23  1  0  0  0  0
 10 18  1  0  0  0  0
  5 10  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
>  <Mol_ID> (194)
6882

>  <Formula> (194)
C20H25ClN6O3

>  <MolWeight> (194)
432.9039

>  <Cat> (194)
S0500

>  <Name> (194)
Purvalanol B

>  <Synonyms> (194)
NG 95

>  <Target> (194)
CDK

>  <Form> (194)
Free Base

>  <CAS> (194)
212844-54-7

>  <URL> (194)
http://www.selleckchem.com/products/purvalanol-b-ng-95.html

$$$$

csChFnd80/04122411162D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6411    6.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    7.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    8.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    5.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    8.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    3.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    1.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    7.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    6.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    6.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    7.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    1.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3618    0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8505    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    9.6522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    9.6522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8  3  2  0  0  0  0
  9  1  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17  2  2  0  0  0  0
 18  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 19 10  2  0  0  0  0
 16  8  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Mol_ID> (195)
6949

>  <Formula> (195)
C20H24Cl3N3O

>  <MolWeight> (195)
428.78306

>  <Cat> (195)
S0188

>  <Name> (195)
GSK369796 Dihydrochloride

>  <Synonyms> (195)
GSK369796, N-tert-butylisoquine

>  <Target> (195)
Potassium Channel

>  <Form> (195)
Dihydrochloride

>  <CAS> (195)
1010411-21-8

>  <URL> (195)
http://www.selleckchem.com/products/gsk369796.html

$$$$

csChFnd80/04122411162D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.7734    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    6.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 10 18  1  0  0  0  0
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M  END
>  <Mol_ID> (196)
6970

>  <Formula> (196)
C21H22FN3

>  <MolWeight> (196)
335.4178832

>  <Cat> (196)
S0378

>  <Name> (196)
MBP146-78

>  <Synonyms> (196)
N/A

>  <Target> (196)
PKG

>  <Form> (196)
free base

>  <CAS> (196)
188343-77-3

>  <URL> (196)
http://www.selleckchem.com/products/mbp146-78.html

$$$$

csChFnd80/04122411162D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (197)
7278

>  <Formula> (197)
C17H11Br2NO2

>  <MolWeight> (197)
421.08274

>  <Cat> (197)
S0146

>  <Name> (197)
Broxaldine

>  <Synonyms> (197)
Brobenzoxaldine, AL307

>  <Target> (197)
Anti-infection

>  <Form> (197)
Free Base

>  <CAS> (197)
3684-46-6

>  <URL> (197)
https://www.selleckchem.com/products/broxaldine.html

$$$$

csChFnd80/04122411162D

 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (198)
7319

>  <Formula> (198)
C60H90N6O14

>  <MolWeight> (198)
1119.3884

>  <Cat> (198)
S0467

>  <Name> (198)
Emodepside

>  <Synonyms> (198)
QHT06, BAY 44-4400, PF 1022-221

>  <Target> (198)
Parasite,Potassium Channel

>  <Form> (198)
Free Base

>  <CAS> (198)
155030-63-0

>  <URL> (198)
https://www.selleckchem.com/products/qht06.html

$$$$

csChFnd80/04122411162D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (199)
7385

>  <Formula> (199)
C10H18O

>  <MolWeight> (199)
154.24932

>  <Cat> (199)
S3009

>  <Name> (199)
Menthone

>  <Synonyms> (199)
N/A

>  <Target> (199)
DNA/RNA Synthesis

>  <Form> (199)
Free Base

>  <CAS> (199)
10458-14-7

>  <URL> (199)
https://www.selleckchem.com/products/menthone.html

$$$$

csChFnd80/04122411162D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4750    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0999    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5207    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    2.7978    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6833    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3083    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3083    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5207    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7332    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7332    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
>  <Mol_ID> (200)
7489

>  <Formula> (200)
C20H19NO3

>  <MolWeight> (200)
321.36976

>  <Cat> (200)
S5798

>  <Name> (200)
Pyriproxyfen

>  <Synonyms> (200)
S-31183

>  <Target> (200)
Others

>  <Form> (200)
Free Base

>  <CAS> (200)
95737-68-1

>  <URL> (200)
https://www.selleckchem.com/products/pyriproxyfen.html

$$$$

csChFnd80/04122411162D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    2.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887    2.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    2.1718    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0099    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4313    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6421    2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4308    0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    4.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    5.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (201)
7551

>  <Formula> (201)
C18H26ClN3

>  <MolWeight> (201)
319.87214

>  <Cat> (201)
S6999

>  <Name> (201)
Chloroquine (NSC-187208)

>  <Synonyms> (201)
Aralen, CHQ, CQ

>  <Target> (201)
Autophagy,COVID-19,HIV Protease,TLR

>  <Form> (201)
Free Base

>  <CAS> (201)
54-05-7

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

$$$$

csChFnd80/04122411162D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.9392    5.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    6.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    6.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3586    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1462    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    4.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6102    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3586    4.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1823    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  2  0  0  0  0
 15  9  1  6  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (202)
7638

>  <Formula> (202)
C22H24N2O8

>  <MolWeight> (202)
444.43456

>  <Cat> (202)
S4490

>  <Name> (202)
Tetracycline

>  <Synonyms> (202)
TC

>  <Target> (202)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (202)
Free Base

>  <CAS> (202)
60-54-8

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

$$$$

csChFnd80/04122411162D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.9481    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7322    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (203)
7640

>  <Formula> (203)
C17H20N2S

>  <MolWeight> (203)
284.4191

>  <Cat> (203)
S5196

>  <Name> (203)
Promethazine

>  <Synonyms> (203)
N/A

>  <Target> (203)
Histamine Receptor

>  <Form> (203)
Free Base

>  <CAS> (203)
60-87-7

>  <URL> (203)
http://www.selleckchem.com/products/promethazine.html

$$$$

csChFnd80/04122411162D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.4547    2.4464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    6.6504    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1572    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    7.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3696    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7220    4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    6.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6691    9.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    4.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8107    7.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8831    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524    3.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  2  1  6  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
  8 27  1  1  0  0  0
M  END
>  <Mol_ID> (204)
7642

>  <Formula> (204)
C20H27ClN2O3

>  <MolWeight> (204)
378.89298

>  <Cat> (204)
S4681

>  <Name> (204)
Quinidine hydrochloride monohydrate

>  <Synonyms> (204)
N/A

>  <Target> (204)
Potassium Channel

>  <Form> (204)
Hydrochloride monohydrate

>  <CAS> (204)
6151-40-2

>  <URL> (204)
http://www.selleckchem.com/products/quinidine-hydrochloride-monohydrate.html

$$$$

csChFnd80/04122411162D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    9.4903    8.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6080    5.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    1.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9367    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
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  3 31  1  0  0  0  0
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  9 14  1  0  0  0  0
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 10 28  2  0  0  0  0
 11 29  1  0  0  0  0
 11 34  1  0  0  0  0
 17 12  1  1  0  0  0
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 18 13  1  1  0  0  0
 13 25  1  0  0  0  0
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 15 27  1  0  0  0  0
 15 31  2  0  0  0  0
 16 31  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Mol_ID> (205)
7656

>  <Formula> (205)
C19H16N5NaO7S3

>  <MolWeight> (205)
545.54441

>  <Cat> (205)
S5495

>  <Name> (205)
Ceftiofur sodium

>  <Synonyms> (205)
N/A

>  <Target> (205)
Bacterial

>  <Form> (205)
Sodium

>  <CAS> (205)
104010-37-9

>  <URL> (205)
http://www.selleckchem.com/products/ceftiofur-sodium.html

$$$$

csChFnd80/04122411162D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  6 12  1  1  0  0  0
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M  END
>  <Mol_ID> (206)
7691

>  <Formula> (206)
C20H24N2O2

>  <MolWeight> (206)
324.41676

>  <Cat> (206)
S4495

>  <Name> (206)
Quinine

>  <Synonyms> (206)
N/A

>  <Target> (206)
Potassium Channel

>  <Form> (206)
Free Base

>  <CAS> (206)
130-95-0

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

$$$$

csChFnd80/04122411162D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (207)
7712

>  <Formula> (207)
C10H20N2O4

>  <MolWeight> (207)
232.2768

>  <Cat> (207)
S4443

>  <Name> (207)
Piperazine adipate

>  <Synonyms> (207)
N/A

>  <Target> (207)
Parasite

>  <Form> (207)
Free Base

>  <CAS> (207)
142-88-1

>  <URL> (207)
http://www.selleckchem.com/products/piperazine-adipate.html

$$$$

csChFnd80/04122411162D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (208)
7804

>  <Formula> (208)
C13H17NO

>  <MolWeight> (208)
203.28018

>  <Cat> (208)
S1711

>  <Name> (208)
Crotamiton

>  <Synonyms> (208)
N/A

>  <Target> (208)
Others

>  <Form> (208)
Free Base

>  <CAS> (208)
483-63-6

>  <URL> (208)
http://www.selleckchem.com/products/Crotamiton.html

$$$$

csChFnd80/04122411162D

 40 45  0  0  0  0  0  0  0  0999 V2000
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 12  6  1  0  0  0  0
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 32  9  1  0  0  0  0
  2 17  1  0  0  0  0
  5  4  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 27 16  1  0  0  0  0
  6 24  1  0  0  0  0
 16  1  1  0  0  0  0
 31 15  1  0  0  0  0
 27 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (209)
7835

>  <Formula> (209)
C30H26O10

>  <MolWeight> (209)
546.52144

>  <Cat> (209)
E0010

>  <Name> (209)
Hypocrellin A

>  <Synonyms> (209)
N/A

>  <Target> (209)
Antiviral,Bacterial,PKC

>  <Form> (209)
Free Base

>  <CAS> (209)
77029-83-5

>  <URL> (209)
http://www.selleckchem.com/products/hypocrellin-a.html

$$$$

csChFnd80/04122411162D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2123    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9784    4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    7.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    7.4818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8414    8.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    9.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    8.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 17 25  1  0  0  0  0
 25 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
  1 34  2  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (210)
7840

>  <Formula> (210)
C30H48O

>  <MolWeight> (210)
424.70152

>  <Cat> (210)
E0020

>  <Name> (210)
Lupenone

>  <Synonyms> (210)
Lup-20(29)-en-3-one, lupeone

>  <Target> (210)
Akt,Apoptosis related,Immunology & Inflammation related,PI3K

>  <Form> (210)
Free Base

>  <CAS> (210)
1617-70-5

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

$$$$

csChFnd80/04122411162D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   15.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   15.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   16.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671   16.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    6.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    8.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 25  2  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 25  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (211)
7851

>  <Formula> (211)
C27H31FN4O2

>  <MolWeight> (211)
462.5590432

>  <Cat> (211)
S0081

>  <Name> (211)
DDD107498

>  <Synonyms> (211)
M-5717, DDD-498

>  <Target> (211)
Parasite

>  <Form> (211)
Free Base

>  <CAS> (211)
1469439-69-7

>  <URL> (211)
http://www.selleckchem.com/products/ddd107498.html

$$$$

csChFnd80/04122411162D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  0  0  0  0
 13 14  1  0  0  0  0
  2 13  1  0  0  0  0
  1 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (212)
7948

>  <Formula> (212)
C10H8Br2N2O2

>  <MolWeight> (212)
347.99072

>  <Cat> (212)
S9787

>  <Name> (212)
Conoidin A

>  <Synonyms> (212)
N/A

>  <Target> (212)
Others

>  <Form> (212)
Free Base

>  <CAS> (212)
18080-67-6

>  <URL> (212)
http://www.selleckchem.com/products/conoidin-a.html

$$$$

csChFnd80/04122411162D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.5942    2.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    3.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295    3.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    4.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    1.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    3.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3973    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967    2.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.3859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (213)
8217

>  <Formula> (213)
C11H15Cl2N5

>  <MolWeight> (213)
288.1763

>  <Cat> (213)
S0320

>  <Name> (213)
Cycloguanil hydrochloride

>  <Target> (213)
Anti-infection

>  <Form> (213)
hydrochloride

>  <CAS> (213)
152-53-4

>  <URL> (213)
http://www.selleckchem.com/products/cycloguanil-hydrochloride.html

$$$$

csChFnd80/04122411162D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.2858    4.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3954    5.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2707    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    5.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9426    5.6342    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7161    6.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    6.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372    7.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2355    5.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    7.0185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0438    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    7.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244    8.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9175    6.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    8.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    9.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    3.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    9.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022   10.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8687    3.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    7.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  6  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (214)
8247

>  <Formula> (214)
C23H28N2O4

>  <MolWeight> (214)
396.47942

>  <Cat> (214)
S0846

>  <Name> (214)
Euquinine

>  <Synonyms> (214)
N/A

>  <Target> (214)
Anti-infection

>  <Form> (214)
free base

>  <CAS> (214)
83-75-0

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

$$$$

csChFnd80/04122411162D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6424    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    1.4008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    3.4997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (215)
8252

>  <Formula> (215)
C6H10O2S4

>  <MolWeight> (215)
242.4024

>  <Cat> (215)
S0889

>  <Name> (215)
Dixanthogen

>  <Synonyms> (215)
N/A

>  <Target> (215)
Anti-infection

>  <Form> (215)
free base

>  <CAS> (215)
502-55-6

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

$$$$

csChFnd80/04122411162D

 24 26  0  0  0  0  0  0  0  0999 V2000
   13.3252    3.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882    2.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    4.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    4.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5361    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5361    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0634    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7686    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8475    3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0800    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0800    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1048    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6111    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (216)
8261

>  <Formula> (216)
C22H38N2

>  <MolWeight> (216)
330.55052

>  <Cat> (216)
S1265

>  <Name> (216)
SQ109

>  <Target> (216)
Parasite

>  <Form> (216)
free base

>  <CAS> (216)
502487-67-4

>  <URL> (216)
http://www.selleckchem.com/products/sq109.html

$$$$

csChFnd80/04122411162D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (217)
8401

>  <Formula> (217)
C6H4O4

>  <MolWeight> (217)
140.09356

>  <Cat> (217)
E0749

>  <Name> (217)
Coumalic acid

>  <Target> (217)
Anti-infection

>  <Form> (217)
free base

>  <CAS> (217)
500-05-0

>  <URL> (217)
http://www.selleckchem.com/products/coumalic-acid.html

$$$$

csChFnd80/04122411162D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.6170    2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    1.8580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085    4.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208    2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    4.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    4.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    5.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    6.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5333    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <Mol_ID> (218)
8416

>  <Formula> (218)
C13H12ClNO3S

>  <MolWeight> (218)
297.75728

>  <Cat> (218)
E0788

>  <Name> (218)
PfDHODH-IN-2

>  <Target> (218)
Dehydrogenase

>  <Form> (218)
free base

>  <CAS> (218)
425629-94-3

>  <URL> (218)
http://www.selleckchem.com/products/pfdhodh-in-2.html

$$$$

csChFnd80/04122411162D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.8451    6.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3945    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8049   10.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    5.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216    4.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216    2.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8351    7.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728    8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    7.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    9.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1773    8.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    9.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (219)
8434

>  <Formula> (219)
C22H20N2O2

>  <MolWeight> (219)
344.4064

>  <Cat> (219)
E0820

>  <Name> (219)
OX02983

>  <Target> (219)
Anti-infection

>  <Form> (219)
free base

>  <URL> (219)
http://www.selleckchem.com/products/ox02983.html

$$$$

csChFnd80/04122411162D

 22 21  0  0  0  0  0  0  0  0999 V2000
   14.5491    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
  3 17  1  0  0  0  0
 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (220)
8577

>  <Formula> (220)
C19H34O3

>  <MolWeight> (220)
310.47146

>  <Cat> (220)
E2686

>  <Name> (220)
Methoprene

>  <Target> (220)
Others

>  <Form> (220)
free base

>  <CAS> (220)
40596-69-8

>  <URL> (220)
http://www.selleckchem.com/products/methoprene.html

$$$$

csChFnd80/04122411162D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5087    3.1205    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    3.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    3.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    3.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252    3.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 21 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (221)
8588

>  <Formula> (221)
C12H21N6O4P

>  <MolWeight> (221)
344.306701

>  <Cat> (221)
E2812

>  <Name> (221)
Antimalarial agent 1

>  <Target> (221)
Anti-infection

>  <Form> (221)
Phosphate

>  <CAS> (221)
84176-65-8

>  <URL> (221)
http://www.selleckchem.com/products/antimalarial-agent-1.html

$$$$
>  <Mol_ID> (222)
8651

>  <Cat> (222)
E0524

>  <Name> (222)
Spinosad

>  <Target> (222)
AChR,Anti-infection

>  <Form> (222)
free base

>  <CAS> (222)
168316-95-8

>  <URL> (222)
http://www.selleckchem.com/products/spinosad.html

$$$$

csChFnd80/04122411162D

 92 99  0  0  0  0  0  0  0  0999 V2000
    7.2745    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6999    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2497    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.7999    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.7249    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6733    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6733    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7354    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9478    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7354    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1602    5.5999    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   34.4602    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8602    4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9478    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9478    3.5000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   38.7976   10.4999    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   39.4975    9.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0976   11.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0099   11.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0099   12.5999    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   40.0099    5.5999    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   39.3099    4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7099    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2223    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4348    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0360    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0360    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0981    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3106    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0981    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5230    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3106    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5230    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1602    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3727    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1602    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5851    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3727    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3727   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5851    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7976    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5851    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7976    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  2  0  0  0  0
  2 59  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 52  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 53  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  2  0  0  0  0
 20 65  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 68  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 74  1  0  0  0  0
 28 77  1  0  0  0  0
 30 79  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 80  1  0  0  0  0
 32 83  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 87  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 89  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 44 92  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  2  0  0  0  0
 52 56  2  0  0  0  0
 53 57  2  0  0  0  0
 54 58  2  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  2  0  0  0  0
 62 64  2  0  0  0  0
 63 64  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  2  0  0  0  0
 68 70  2  0  0  0  0
 69 70  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  2  0  0  0  0
 74 76  2  0  0  0  0
 75 76  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 78 80  1  0  0  0  0
 79 81  2  0  0  0  0
 80 82  2  0  0  0  0
 81 82  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
 84 86  2  0  0  0  0
 84 87  1  0  0  0  0
 85 88  1  0  0  0  0
 86 89  1  0  0  0  0
 86 90  1  0  0  0  0
 87 91  2  0  0  0  0
 88 89  2  0  0  0  0
 90 92  2  0  0  0  0
 91 92  1  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 37 38  1  0  0  0  0
 42 43  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (223)
8889

>  <Formula> (223)
C51H34N6Na6O23S6

>  <MolWeight> (223)
1429.17068

>  <Cat> (223)
S8942

>  <Name> (223)
Suramin sodium salt

>  <Synonyms> (223)
Suramin hexasodium salt

>  <Target> (223)
DNA/RNA Synthesis,Sirtuin,Topoisomerase

>  <Form> (223)
Sodium salt

>  <CAS> (223)
129-46-4

>  <URL> (223)
http://www.selleckchem.com/products/suramin-sodium-salt.html

$$$$

csChFnd80/04122411162D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3367    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    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
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 28  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (224)
9013

>  <Formula> (224)
C24H28F3N3O3

>  <MolWeight> (224)
463.4926296

>  <Cat> (224)
E2665

>  <Name> (224)
Tafenoquine

>  <Synonyms> (224)
WR 238605

>  <Target> (224)
Anti-infection

>  <Form> (224)
Free base

>  <CAS> (224)
106635-80-7

>  <URL> (224)
http://www.selleckchem.com/products/tafenoquine.html

$$$$

csChFnd80/04122411162D

 42 45  0  0  0  0  0  0  0  0999 V2000
    4.9115    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808    2.6768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    1.5985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    3.2591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    7.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    7.7574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    8.4669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6185    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    2.3647    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9570    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0570    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7570    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1570    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0570    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8570    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2570    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6570    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2570    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2570    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    4.3374    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.2025    5.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    6.1699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    3.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8570    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8570    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    7.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8570    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 33  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (225)
9113

>  <Formula> (225)
C26H17ClF9N3O3

>  <MolWeight> (225)
625.8701088

>  <Cat> (225)
E2848

>  <Name> (225)
Afoxolaner

>  <Synonyms> (225)
NexGard

>  <Target> (225)
GABA Receptor

>  <Form> (225)
Free base

>  <CAS> (225)
1093861-60-9

>  <URL> (225)
https://www.selleckchem.com/products/afoxolaner.html

$$$$
(-)-Menthone
csChFnd80/04122411162D

 11 11  0  0  1  0  0  0  0  0999 V2000
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  7  2  0  0  0  0
  6  1  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  1  0  0  0
M  END
>  <Mol_ID> (226)
9531

>  <Formula> (226)
C10H18O

>  <MolWeight> (226)
154.24932

>  <Cat> (226)
E4118

>  <Name> (226)
(-)-Menthone

>  <Synonyms> (226)
(-)-Menthone

>  <Target> (226)
Others

>  <Form> (226)
free base

>  <CAS> (226)
14073-97-3

>  <URL> (226)
https://www.selleckchem.com/products/-menthone.html

$$$$
Hexythiazox
csChFnd80/04122411162D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.3955    4.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2322    2.6878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    2.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0753    3.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3359    0.7103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6375    2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2638    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5427    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954    3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0743    1.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7006    2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3 18  1  0  0  0  0
  5 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8  1  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (227)
9753

>  <Formula> (227)
C17H21ClN2O2S

>  <MolWeight> (227)
352.87884

>  <Cat> (227)
E4464

>  <Name> (227)
Hexythiazox

>  <Target> (227)
Others

>  <Form> (227)
Free base

>  <CAS> (227)
78587-05-0

>  <URL> (227)
https://www.selleckchem.com/products/hexythiazox.html

$$$$
