untitled.cdx
csChFnd80/01162510122D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1)
15

>  <Formula> (1)
C22H24ClFN4O3

>  <MolWeight> (1)
446.9023632

>  <Cat> (1)
S1025

>  <Name> (1)
Gefitinib (ZD1839)

>  <Synonyms> (1)
Iressa,ZD1839

>  <Target> (1)
Apoptosis related,Autophagy,EGFR

>  <Form> (1)
free base

>  <CAS> (1)
184475-35-2

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

$$$$
RAPAMYCIN.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (2)
27

>  <Formula> (2)
C51H79NO13

>  <MolWeight> (2)
914.17186

>  <Cat> (2)
S1039

>  <Name> (2)
Rapamycin (AY-22989)

>  <Synonyms> (2)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (2)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (2)
free base

>  <CAS> (2)
53123-88-9

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

$$$$
Capecitabine.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (3)
95

>  <Formula> (3)
C15H22FN3O6

>  <MolWeight> (3)
359.3500832

>  <Cat> (3)
S1156

>  <Name> (3)
Capecitabine?(RO 09-1978)

>  <Synonyms> (3)
RO 09-1978

>  <Target> (3)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (3)
free base

>  <CAS> (3)
154361-50-9

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/01162510122D

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    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  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  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (4)
121

>  <Formula> (4)
C8H12N4O4

>  <MolWeight> (4)
228.20528

>  <Cat> (4)
S1200

>  <Name> (4)
Decitabine (NSC 127716)

>  <Synonyms> (4)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (4)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (4)
free base

>  <CAS> (4)
2353-33-5

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

$$$$
Topotecan.cdx
csChFnd80/01162510122D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (5)
137

>  <Formula> (5)
C23H24ClN3O5

>  <MolWeight> (5)
457.90676

>  <Cat> (5)
S1231

>  <Name> (5)
Topotecan (NSC609699) HCl

>  <Synonyms> (5)
Nogitecan HCl, SKFS 104864A,Hycamtin, NSC 609699

>  <Target> (5)
Apoptosis related,Autophagy,Topoisomerase

>  <Form> (5)
Hydrochloride

>  <CAS> (5)
119413-54-6

>  <URL> (5)
http://selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
Nicotinamide.cdx
csChFnd80/01162510122D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (6)
186

>  <Formula> (6)
C6H6N2O

>  <MolWeight> (6)
122.12464

>  <Cat> (6)
S1899

>  <Name> (6)
Nicotinamide (NSC 13128)

>  <Synonyms> (6)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (6)
Sirtuin

>  <Form> (6)
free base

>  <CAS> (6)
98-92-0

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/01162510122D

 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> (7)
189

>  <Formula> (7)
C6H9N3O3

>  <MolWeight> (7)
171.15396

>  <Cat> (7)
S1907

>  <Name> (7)
Metronidazole

>  <Synonyms> (7)
N/A

>  <Target> (7)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (7)
free base

>  <CAS> (7)
443-48-1

>  <URL> (7)
http://selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
Mianserin hydrochloride.cdx
csChFnd80/01162510122D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3135    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    6.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    6.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (8)
239

>  <Formula> (8)
C18H21ClN2

>  <MolWeight> (8)
300.82574

>  <Cat> (8)
S1382

>  <Name> (8)
Mianserin HCl

>  <Synonyms> (8)
Bolvidon, Norval, Tolvon,ORG GB-94 HCl,Mianserin hydrochloride

>  <Target> (8)
Histamine Receptor

>  <Form> (8)
Hydrochloride

>  <CAS> (8)
21535-47-7

>  <URL> (8)
http://selleckchem.com/products/mianserin-hydrochloride.html

$$$$
Tigecycline.cdx
csChFnd80/01162510122D

 44 47  0  0  0  0  0  0  0  0999 V2000
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9246    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5746    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3579    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4913    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4327    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0037    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.9073    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
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  8  9  1  0  0  0  0
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 10  6  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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
  7 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 15 35  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  6  0  0  0
 13 41  1  6  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (9)
252

>  <Formula> (9)
C29H39N5O8

>  <MolWeight> (9)
585.64866

>  <Cat> (9)
S1403

>  <Name> (9)
Tigecycline (GAR-936)

>  <Synonyms> (9)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (9)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Bacterial

>  <Form> (9)
free base

>  <CAS> (9)
220620-09-7

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

$$$$
Reserpine.cdx
csChFnd80/01162510122D

 47 52  0  0  0  0  0  0  0  0999 V2000
    6.2036   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6285    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0534    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0534    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   10.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    8.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   12.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   12.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   11.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    9.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0534    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0534    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2658    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4783    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4783    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1114    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1114    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3196    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5320    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3196    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5320    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
 11 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  6  0  0  0
 31 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (10)
353

>  <Formula> (10)
C33H40N2O9

>  <MolWeight> (10)
608.6787

>  <Cat> (10)
S1601

>  <Name> (10)
Reserpine

>  <Synonyms> (10)
N/A

>  <Target> (10)
VMAT

>  <Form> (10)
free base

>  <CAS> (10)
50-55-5

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

$$$$
ALBENZA (albendazole).cdx
csChFnd80/01162510122D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (11)
377

>  <Formula> (11)
C12H15N3O2S

>  <MolWeight> (11)
265.3314

>  <Cat> (11)
S1640

>  <Name> (11)
Albendazole (SKF-62979)

>  <Synonyms> (11)
SKF-62979

>  <Target> (11)
ADC Cytotoxin,Microtubule Associated

>  <Form> (11)
free base

>  <CAS> (11)
54965-21-8

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

$$$$
Adenosine.cdx
csChFnd80/01162510122D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (12)
382

>  <Formula> (12)
C10H13N5O4

>  <MolWeight> (12)
267.24132

>  <Cat> (12)
S1647

>  <Name> (12)
Adenosine

>  <Synonyms> (12)
N/A

>  <Target> (12)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (12)
free base

>  <CAS> (12)
58-61-7

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

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/01162510122D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (13)
398

>  <Formula> (13)
C16H24N10O4

>  <MolWeight> (13)
420.42636

>  <Cat> (13)
S1673

>  <Name> (13)
Aminophylline

>  <Synonyms> (13)
Phyllocontin

>  <Target> (13)
PDE

>  <Form> (13)
Ethylenediamine

>  <CAS> (13)
317-34-0

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

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/01162510122D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (14)
449

>  <Formula> (14)
C8H10N2S

>  <MolWeight> (14)
166.2434

>  <Cat> (14)
S1777

>  <Name> (14)
Ethionamide

>  <Synonyms> (14)
Bayer 5312

>  <Target> (14)
Antibiotics

>  <Form> (14)
free base

>  <CAS> (14)
536-33-4

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

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/01162510122D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (15)
452

>  <Formula> (15)
C10H13N5O4

>  <MolWeight> (15)
267.24132

>  <Cat> (15)
S1784

>  <Name> (15)
Vidarabine

>  <Synonyms> (15)
N/A

>  <Target> (15)
DNA/RNA Synthesis

>  <Form> (15)
free base

>  <CAS> (15)
5536-17-4

>  <URL> (15)
http://selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
Acyclovir.cdx
csChFnd80/01162510122D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (16)
461

>  <Formula> (16)
C8H11N5O3

>  <MolWeight> (16)
225.20464

>  <Cat> (16)
S1807

>  <Name> (16)
Aciclovir (BW 248U)

>  <Synonyms> (16)
Acyclovir, Acycloguanosine, Zovirax, ACV, NSC 645011,BW 248U

>  <Target> (16)
Antiviral,Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (16)
free base

>  <CAS> (16)
59277-89-3

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

$$$$
Sinomenine.cdx
csChFnd80/01162510122D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   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
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (17)
497

>  <Formula> (17)
C19H23NO4

>  <MolWeight> (17)
329.39022

>  <Cat> (17)
S2359

>  <Name> (17)
Sinomenine

>  <Synonyms> (17)
Cucoline, Kukoline

>  <Target> (17)
Immunology & Inflammation related

>  <Form> (17)
free base

>  <CAS> (17)
115-53-7

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

$$$$
Synephrine.cdx
csChFnd80/01162510122D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (18)
498

>  <Formula> (18)
C9H13NO2

>  <MolWeight> (18)
167.20502

>  <Cat> (18)
S2362

>  <Name> (18)
Synephrine

>  <Synonyms> (18)
Oxedrine

>  <Target> (18)
Adrenergic Receptor

>  <Form> (18)
free base

>  <CAS> (18)
94-07-5

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

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/01162510122D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8776    6.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    3.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2470    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5449    2.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4817    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.4463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (19)
506

>  <Formula> (19)
C21H27ClN2O3

>  <MolWeight> (19)
390.90368

>  <Cat> (19)
S2373

>  <Name> (19)
Yohimbine HCl

>  <Synonyms> (19)
Antagonil

>  <Target> (19)
Adrenergic Receptor

>  <Form> (19)
Hydrochloride

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

>  <URL> (19)
http://selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

$$$$
5-HTP.cdx
csChFnd80/01162510122D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (20)
507

>  <Formula> (20)
C11H12N2O3

>  <MolWeight> (20)
220.22458

>  <Cat> (20)
S2374

>  <Name> (20)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (20)
NSC-92523

>  <Target> (20)
Others

>  <Form> (20)
free base

>  <CAS> (20)
56-69-9

>  <URL> (20)
http://selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/01162510122D

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

>  <Formula> (21)
C21H30BrNO4

>  <MolWeight> (21)
440.3712

>  <Cat> (21)
S2378

>  <Name> (21)
Butylscopolamine Bromide

>  <Synonyms> (21)
Scopolamine Butylbromide,(-)-Scopolamine butylbromide, Hyoscine butylbromide

>  <Target> (21)
AChR

>  <Form> (21)
Bromide

>  <CAS> (21)
149-64-4

>  <URL> (21)
http://selleckchem.com/products/butylscopolamine-bromide.html

$$$$
Hordenine.cdx
csChFnd80/01162510122D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (22)
517

>  <Formula> (22)
C10H15NO

>  <MolWeight> (22)
165.2322

>  <Cat> (22)
S2385

>  <Name> (22)
Hordenine

>  <Synonyms> (22)
N/A

>  <Target> (22)
Antibiotics,Bacterial

>  <Form> (22)
free base

>  <CAS> (22)
539-15-1

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

$$$$
Indirubin.cdx
csChFnd80/01162510122D

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

>  <Formula> (23)
C16H10N2O2

>  <MolWeight> (23)
262.2628

>  <Cat> (23)
S2386

>  <Name> (23)
Indirubin?(NSC 105327)

>  <Synonyms> (23)
NSC 105327

>  <Target> (23)
GSK-3

>  <Form> (23)
free base

>  <CAS> (23)
479-41-4

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

$$$$

csChFnd80/01162510122D

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

>  <Formula> (24)
C32H45BrN2O8

>  <MolWeight> (24)
665.6123

>  <Cat> (24)
S2387

>  <Name> (24)
Lappaconite HBr

>  <Synonyms> (24)
N/A

>  <Target> (24)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (24)
Hydrobromide

>  <CAS> (24)
97792-45-5

>  <URL> (24)
http://selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
L-carnitine.cdx
csChFnd80/01162510122D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (25)
520

>  <Formula> (25)
C7H15NO3

>  <MolWeight> (25)
161.1989

>  <Cat> (25)
S2388

>  <Name> (25)
L-carnitine

>  <Synonyms> (25)
Levocarnitine,Carnitor, vitamin BT, Karnitin,L(-)-Carnitine

>  <Target> (25)
Others

>  <Form> (25)
quaternary-N  salt

>  <CAS> (25)
541-15-1

>  <URL> (25)
http://selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/01162510122D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (26)
531

>  <Formula> (26)
C13H21ClN6O4

>  <MolWeight> (26)
360.79664

>  <Cat> (26)
S1876

>  <Name> (26)
Valaciclovir HCl

>  <Synonyms> (26)
N/A

>  <Target> (26)
CMV

>  <Form> (26)
Hydrochloride

>  <CAS> (26)
124832-27-5

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

$$$$
Synephrine hydrochloride.cdx
csChFnd80/01162510122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (27)
595

>  <Formula> (27)
C9H14ClNO2

>  <MolWeight> (27)
203.66596

>  <Cat> (27)
S2438

>  <Name> (27)
Synephrine HCl

>  <Synonyms> (27)
N/A

>  <Target> (27)
Adrenergic Receptor

>  <Form> (27)
Hydrochloride

>  <CAS> (27)
5985-28-4

>  <URL> (27)
http://selleckchem.com/products/synephrine-hcl.html

$$$$
Azomycin.cdx
csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3810    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4207    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7761    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5670    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    2.2528    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
  2  4  1  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  3  1  0  0  0  0
M  END
>  <Mol_ID> (28)
603

>  <Formula> (28)
C3H3N3O2

>  <MolWeight> (28)
113.07482

>  <Cat> (28)
S2267

>  <Name> (28)
Azomycin

>  <Synonyms> (28)
2-Nitroimidazole

>  <Target> (28)
Others

>  <Form> (28)
free base

>  <CAS> (28)
527-73-1

>  <URL> (28)
http://selleckchem.com/products/Azomycin(2-Nitroimidazole).html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/01162510122D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    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
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (29)
619

>  <Formula> (29)
C21H22ClNO4

>  <MolWeight> (29)
387.85668

>  <Cat> (29)
S2397

>  <Name> (29)
Palmatine chloride

>  <Synonyms> (29)
N/A

>  <Target> (29)
Calcium Channel

>  <Form> (29)
Chloride

>  <CAS> (29)
10605-02-4

>  <URL> (29)
http://selleckchem.com/products/Palmatine-chloride.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/01162510122D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    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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 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (30)
628

>  <Formula> (30)
C34H50N2O11S

>  <MolWeight> (30)
694.8326

>  <Cat> (30)
S2130

>  <Name> (30)
Atropine sulfate monohydrate

>  <Synonyms> (30)
N/A

>  <Target> (30)
AChR,ADC Cytotoxin

>  <Form> (30)
Sulfate monohydrate

>  <CAS> (30)
5908-99-6

>  <URL> (30)
http://selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Biotin.cdx
csChFnd80/01162510122D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.7008    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5545    3.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1851    4.2188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4851    3.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4218    1.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483    5.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    3.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9693    4.6897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132    1.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    1.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851    5.4312    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
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  7 13  1  6  0  0  0
  1 16  2  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (31)
632

>  <Formula> (31)
C10H16N2O3S

>  <MolWeight> (31)
244.31064

>  <Cat> (31)
S3130

>  <Name> (31)
Biotin (Vitamin B7)

>  <Synonyms> (31)
N/A

>  <Target> (31)
Dyes,Vitamin

>  <Form> (31)
free base

>  <CAS> (31)
58-85-5

>  <URL> (31)
http://selleckchem.com/products/biotin-vitamin-b7.html

$$$$
3-Indolebutyric acid.cdx
csChFnd80/01162510122D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (32)
679

>  <Formula> (32)
C12H13NO2

>  <MolWeight> (32)
203.23712

>  <Cat> (32)
S2253

>  <Name> (32)
3-Indolebutyric acid (IBA)

>  <Synonyms> (32)
N/A

>  <Target> (32)
Others

>  <Form> (32)
free base

>  <CAS> (32)
133-32-4

>  <URL> (32)
http://selleckchem.com/products/3-Indolebutyric-acid(IBA).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/01162510122D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    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
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    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
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (33)
694

>  <Formula> (33)
C20H18ClNO4

>  <MolWeight> (33)
371.81422

>  <Cat> (33)
S2271

>  <Name> (33)
Berberine chloride (NSC 646666)

>  <Synonyms> (33)
Natural Yellow 18 chloride

>  <Target> (33)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (33)
chloride

>  <CAS> (33)
633-65-8

>  <URL> (33)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Cinchonidine.cdx
csChFnd80/01162510122D

 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> (34)
699

>  <Formula> (34)
C19H22N2O

>  <MolWeight> (34)
294.39078

>  <Cat> (34)
S2282

>  <Name> (34)
Cinchonidine

>  <Synonyms> (34)
N/A

>  <Target> (34)
Anti-infection,Serotonin Transporter

>  <Form> (34)
free base

>  <CAS> (34)
485-71-2

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

$$$$
Cytisine.cdx
csChFnd80/01162510122D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (35)
703

>  <Formula> (35)
C11H14N2O

>  <MolWeight> (35)
190.24166

>  <Cat> (35)
S2287

>  <Name> (35)
Cytisine

>  <Synonyms> (35)
Baphitoxine,Sophorine

>  <Target> (35)
AChR

>  <Form> (35)
free base

>  <CAS> (35)
485-35-8

>  <URL> (35)
http://selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/01162510122D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (36)
708

>  <Formula> (36)
C20H16N2O5

>  <MolWeight> (36)
364.35144

>  <Cat> (36)
S2423

>  <Name> (36)
(S)-10-Hydroxycamptothecin

>  <Synonyms> (36)
10-HCPT

>  <Target> (36)
Topoisomerase

>  <Form> (36)
free base

>  <CAS> (36)
19685-09-7

>  <URL> (36)
http://selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Gramine.cdx
csChFnd80/01162510122D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (37)
713

>  <Formula> (37)
C11H14N2

>  <MolWeight> (37)
174.24226

>  <Cat> (37)
S2304

>  <Name> (37)
Gramine

>  <Synonyms> (37)
N/A

>  <Target> (37)
ADC Cytotoxin,AdipoR,Adrenergic Receptor

>  <Form> (37)
free base

>  <CAS> (37)
87-52-5

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

$$$$
Rotundine.cdx
csChFnd80/01162510122D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    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
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (38)
715

>  <Formula> (38)
C21H25NO4

>  <MolWeight> (38)
355.4275

>  <Cat> (38)
S2437

>  <Name> (38)
Rotundine

>  <Synonyms> (38)
L-tetrahydropalmatine, L-THP

>  <Target> (38)
Dopamine Receptor

>  <Form> (38)
free base

>  <CAS> (38)
483-14-7

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/01162510122D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (39)
722

>  <Formula> (39)
C9H9NO

>  <MolWeight> (39)
147.17386

>  <Cat> (39)
S2313

>  <Name> (39)
Indole-3-carbinol

>  <Synonyms> (39)
N/A

>  <Target> (39)
NF-¦ÊB

>  <Form> (39)
free base

>  <CAS> (39)
700-06-1

>  <URL> (39)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kinetin.cdx
csChFnd80/01162510122D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (40)
724

>  <Formula> (40)
C10H9N5O

>  <MolWeight> (40)
215.21136

>  <Cat> (40)
S2316

>  <Name> (40)
Kinetin

>  <Synonyms> (40)
6-Furfuryladenine

>  <Target> (40)
Others

>  <Form> (40)
free base

>  <CAS> (40)
525-79-1

>  <URL> (40)
http://selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
matrine.cdx
csChFnd80/01162510122D

 22 25  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  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (41)
729

>  <Formula> (41)
C15H24N2O

>  <MolWeight> (41)
248.36386

>  <Cat> (41)
S2322

>  <Name> (41)
(+)-Matrine

>  <Synonyms> (41)
N/A

>  <Target> (41)
Opioid Receptor

>  <Form> (41)
free base

>  <CAS> (41)
519-02-8

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

$$$$
OROTIC ACID.cdx
csChFnd80/01162510122D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (42)
739

>  <Formula> (42)
C5H4N2O4

>  <MolWeight> (42)
156.09626

>  <Cat> (42)
S2336

>  <Name> (42)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (42)
N/A

>  <Target> (42)
Others

>  <Form> (42)
free base

>  <CAS> (42)
65-86-1

>  <URL> (42)
http://selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Oxymatrine.cdx
csChFnd80/01162510122D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (43)
741

>  <Formula> (43)
C15H24N2O2

>  <MolWeight> (43)
264.36326

>  <Cat> (43)
S2338

>  <Name> (43)
Oxymatrine

>  <Synonyms> (43)
Matrine N-oxide

>  <Target> (43)
Immunology & Inflammation related

>  <Form> (43)
free base

>  <CAS> (43)
16837-52-8

>  <URL> (43)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Piperine.cdx
csChFnd80/01162510122D

 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> (44)
746

>  <Formula> (44)
C17H19NO3

>  <MolWeight> (44)
285.33766

>  <Cat> (44)
S2344

>  <Name> (44)
Piperine

>  <Synonyms> (44)
1-Piperoylpiperidine

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

>  <Form> (44)
free base

>  <CAS> (44)
94-62-2

>  <URL> (44)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Rutaecarpine.cdx
csChFnd80/01162510122D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (45)
749

>  <Formula> (45)
C18H13N3O

>  <MolWeight> (45)
287.31532

>  <Cat> (45)
S2349

>  <Name> (45)
Rutaecarpine

>  <Synonyms> (45)
Rutecarpine

>  <Target> (45)
COX

>  <Form> (45)
free base

>  <CAS> (45)
84-26-4

>  <URL> (45)
http://selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Sophocarpine.cdx
csChFnd80/01162510122D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (46)
756

>  <Formula> (46)
C15H22N2O

>  <MolWeight> (46)
246.34798

>  <Cat> (46)
S2405

>  <Name> (46)
Sophocarpine

>  <Synonyms> (46)
N/A

>  <Target> (46)
Potassium Channel

>  <Form> (46)
free base

>  <CAS> (46)
6483-15-4

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

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/01162510122D

 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
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    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> (47)
797

>  <Formula> (47)
C20H29ClN2O4

>  <MolWeight> (47)
396.90826

>  <Cat> (47)
S2502

>  <Name> (47)
Quinine HCl Dihydrate

>  <Synonyms> (47)
N/A

>  <Target> (47)
Potassium Channel

>  <Form> (47)
Hydrochloride dihydrate

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

>  <URL> (47)
http://selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/01162510122D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (48)
801

>  <Formula> (48)
C17H22BrNO4

>  <MolWeight> (48)
384.26488

>  <Cat> (48)
S2508

>  <Name> (48)
Scopolamine (LSM-4015) HBr

>  <Synonyms> (48)
LSM-4015,NSC 61806,(-)-Scopolamine hydrobromide, Hyoscine hydrobromide, Scopine hydrobromide

>  <Target> (48)
AChR

>  <Form> (48)
Hydrobromide

>  <CAS> (48)
114-49-8

>  <URL> (48)
http://selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/01162510122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (49)
813

>  <Formula> (49)
C8H12ClNO2

>  <MolWeight> (49)
189.63938

>  <Cat> (49)
S2529

>  <Name> (49)
Dopamine HCl

>  <Synonyms> (49)
ASL279, NSC 173182

>  <Target> (49)
Dopamine Receptor

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
62-31-7

>  <URL> (49)
http://selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Niacin(acid).cdx
csChFnd80/01162510122D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (50)
845

>  <Formula> (50)
C6H5NO2

>  <MolWeight> (50)
123.1094

>  <Cat> (50)
S1744

>  <Name> (50)
Nicotinic Acid

>  <Synonyms> (50)
N/A

>  <Target> (50)
Vitamin

>  <Form> (50)
free base

>  <CAS> (50)
59-67-6

>  <URL> (50)
http://selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/01162510122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (51)
951

>  <Formula> (51)
C8H12ClNO3

>  <MolWeight> (51)
205.63878

>  <Cat> (51)
S3113

>  <Name> (51)
Pyridoxine HCl

>  <Synonyms> (51)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (51)
Vitamin

>  <Form> (51)
Hydrochloride

>  <CAS> (51)
58-56-0

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

$$$$
Uridine.cdx
csChFnd80/01162510122D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (52)
962

>  <Formula> (52)
C9H12N2O6

>  <MolWeight> (52)
244.20138

>  <Cat> (52)
S2029

>  <Name> (52)
Uridine

>  <Synonyms> (52)
NSC 20256,¦Â-Uridine, Uridin

>  <Target> (52)
DNA/RNA Synthesis

>  <Form> (52)
free base

>  <CAS> (52)
58-96-8

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

$$$$
L-Thyroxine.cdx
csChFnd80/01162510122D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6097    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1412    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  1  0  0  0
M  END
>  <Mol_ID> (53)
971

>  <Formula> (53)
C15H11I4NO4

>  <MolWeight> (53)
776.87002

>  <Cat> (53)
S2599

>  <Name> (53)
L-Thyroxine

>  <Synonyms> (53)
NSC 36397,Levothyroxine

>  <Target> (53)
THR

>  <Form> (53)
free base

>  <CAS> (53)
51-48-9

>  <URL> (53)
http://selleckchem.com/products/l-thyroxine.html

$$$$
Scopine.cdx
csChFnd80/01162510122D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1048    5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    4.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (54)
989

>  <Formula> (54)
C8H13NO2

>  <MolWeight> (54)
155.19432

>  <Cat> (54)
S2545

>  <Name> (54)
Scopine

>  <Synonyms> (54)
6,7-Epoxytropine

>  <Target> (54)
Adrenergic Receptor

>  <Form> (54)
free base

>  <CAS> (54)
498-45-3

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

$$$$
Cytidine.cdx
csChFnd80/01162510122D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (55)
994

>  <Formula> (55)
C9H13N3O5

>  <MolWeight> (55)
243.21662

>  <Cat> (55)
S2053

>  <Name> (55)
Cytidine

>  <Synonyms> (55)
N/A

>  <Target> (55)
Nucleoside Analog/Antimetabolite

>  <Form> (55)
free base

>  <CAS> (55)
65-46-3

>  <URL> (55)
http://selleckchem.com/products/cytidine.html

$$$$
Acarbose.cdx
csChFnd80/01162510122D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  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 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  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
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (56)
1008

>  <Formula> (56)
C25H43NO18

>  <MolWeight> (56)
645.60482

>  <Cat> (56)
S1271

>  <Name> (56)
Acarbose

>  <Synonyms> (56)
BAY g 5421,Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (56)
Carbohydrate Metabolism

>  <Form> (56)
free base

>  <CAS> (56)
56180-94-0

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

$$$$
Catharanthine.cdx
csChFnd80/01162510122D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    4.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8990    5.4460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6490    6.8235    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.4161    7.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.7963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7251    3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2726    5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    7.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865    6.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396    7.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  6  0  0  0
 16 19  1  6  0  0  0
 11 21  1  1  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 10 20  1  1  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (57)
1043

>  <Formula> (57)
C21H24N2O2

>  <MolWeight> (57)
336.42746

>  <Cat> (57)
S3202

>  <Name> (57)
Catharanthine

>  <Synonyms> (57)
N/A

>  <Target> (57)
AChR

>  <Form> (57)
free base

>  <CAS> (57)
2468-21-5

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

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/01162510122D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
  8  9  1  1  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (58)
1062

>  <Formula> (58)
C9H12ClN3O4

>  <MolWeight> (58)
261.66228

>  <Cat> (58)
S1973

>  <Name> (58)
Cyclocytidine HCl

>  <Synonyms> (58)
NSC 145668 HCl

>  <Target> (58)
DNA/RNA Synthesis

>  <Form> (58)
Hydrochloride

>  <CAS> (58)
10212-25-6

>  <URL> (58)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/01162510122D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2972    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0848    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    5.2500    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  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (59)
1073

>  <Formula> (59)
C22H32Cl4N10

>  <MolWeight> (59)
578.36848

>  <Cat> (59)
S3067

>  <Name> (59)
Chlorhexidine?2HCl

>  <Synonyms> (59)
NSC-185

>  <Target> (59)
Anti-infection

>  <Form> (59)
HCl

>  <CAS> (59)
3697-42-5

>  <URL> (59)
http://selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Inosine.cdx
csChFnd80/01162510122D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (60)
1077

>  <Formula> (60)
C10H12N4O5

>  <MolWeight> (60)
268.22608

>  <Cat> (60)
S2442

>  <Name> (60)
Inosine

>  <Synonyms> (60)
NSC 20262, INO 495

>  <Target> (60)
Others

>  <Form> (60)
free base

>  <CAS> (60)
58-63-9

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

$$$$
Guanosine.cdx
csChFnd80/01162510122D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    2.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3397    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0358    6.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    7.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    2.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2954    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2119    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
  5  2  1  1  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  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (61)
1094

>  <Formula> (61)
C10H13N5O5

>  <MolWeight> (61)
283.24072

>  <Cat> (61)
S2439

>  <Name> (61)
Guanosine

>  <Synonyms> (61)
N/A

>  <Target> (61)
Nucleoside Analog/Antimetabolite

>  <Form> (61)
free base

>  <CAS> (61)
118-00-3

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

$$$$
Melatonin.cdx
csChFnd80/01162510122D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    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  6  1  0  0  0  0
  3 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (62)
1144

>  <Formula> (62)
C13H16N2O2

>  <MolWeight> (62)
232.27834

>  <Cat> (62)
S1204

>  <Name> (62)
Melatonin (NSC 113928)

>  <Synonyms> (62)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (62)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (62)
free base

>  <CAS> (62)
73-31-4

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

$$$$
Tiopronin.cdx
csChFnd80/01162510122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (63)
1172

>  <Formula> (63)
C5H9NO3S

>  <MolWeight> (63)
163.19486

>  <Cat> (63)
S2062

>  <Name> (63)
Tiopronin

>  <Synonyms> (63)
N/A

>  <Target> (63)
ROS

>  <Form> (63)
free base

>  <CAS> (63)
1953-02-2

>  <URL> (63)
http://selleckchem.com/products/tiopronin-thiola.html

$$$$
N6-methyladenosine.cdx
csChFnd80/01162510122D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (64)
1222

>  <Formula> (64)
C11H15N5O4

>  <MolWeight> (64)
281.2679

>  <Cat> (64)
S3190

>  <Name> (64)
N6-methyladenosine (m6A)

>  <Synonyms> (64)
NSC-29409, 6-Methyladenosine, N-Methyladenosine

>  <Target> (64)
DNA/RNA Synthesis

>  <Form> (64)
free base

>  <CAS> (64)
1867-73-8

>  <URL> (64)
http://selleckchem.com/products/n6-methyladenosine.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/01162510122D

 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
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  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (65)
1229

>  <Formula> (65)
C8H14BrNO2

>  <MolWeight> (65)
236.10626

>  <Cat> (65)
S2614

>  <Name> (65)
Arecoline HBr

>  <Synonyms> (65)
NSC-31750

>  <Target> (65)
AChR

>  <Form> (65)
HBr

>  <CAS> (65)
300-08-3

>  <URL> (65)
https://www.selleckchem.com/products/arecoline-hbr.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/01162510122D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8095    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7011    3.5889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7399    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    2.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 15 21  1  0  0  0  0
  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (66)
1246

>  <Formula> (66)
C17H23NO3

>  <MolWeight> (66)
289.36942

>  <Cat> (66)
S4014

>  <Name> (66)
Hyoscyamine

>  <Synonyms> (66)
Daturine

>  <Target> (66)
AChR

>  <Form> (66)
free base

>  <CAS> (66)
101-31-5

>  <URL> (66)
http://selleckchem.com/products/hyoscyamine-daturine.html

$$$$
procaine hydrochloride.cdx
csChFnd80/01162510122D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  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
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (67)
1249

>  <Formula> (67)
C13H21ClN2O2

>  <MolWeight> (67)
272.77104

>  <Cat> (67)
S4023

>  <Name> (67)
Procaine HCl

>  <Synonyms> (67)
Novocaine HCl

>  <Target> (67)
AChR,NMDAR,Sodium Channel

>  <Form> (67)
HCl

>  <CAS> (67)
51-05-8

>  <URL> (67)
http://selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
SN-38.cdx
csChFnd80/01162510122D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    5.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    6.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4234    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2093    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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  6 11  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
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 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
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 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (68)
1257

>  <Formula> (68)
C22H20N2O5

>  <MolWeight> (68)
392.4046

>  <Cat> (68)
S4908

>  <Name> (68)
SN-38

>  <Synonyms> (68)
NK012

>  <Target> (68)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (68)
free base

>  <CAS> (68)
86639-52-3

>  <URL> (68)
http://selleckchem.com/products/sn-38.html

$$$$
Uracil.cdx
csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (69)
1348

>  <Formula> (69)
C4H4N2O2

>  <MolWeight> (69)
112.08676

>  <Cat> (69)
S4177

>  <Name> (69)
Uracil

>  <Synonyms> (69)
N/A

>  <Target> (69)
Others

>  <Form> (69)
free base

>  <CAS> (69)
66-22-8

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

$$$$
Cepharanthine.cdx
csChFnd80/01162510122D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  2  0  0  0  0
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 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (70)
1356

>  <Formula> (70)
C37H38N2O6

>  <MolWeight> (70)
606.70742

>  <Cat> (70)
S4238

>  <Name> (70)
Cepharanthine

>  <Synonyms> (70)
NSC-623442

>  <Target> (70)
TNF-alpha

>  <Form> (70)
free base

>  <CAS> (70)
481-49-2

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

$$$$
Pilocarpine HCl.cdx
csChFnd80/01162510122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (71)
1412

>  <Formula> (71)
C11H17ClN2O2

>  <MolWeight> (71)
244.71788

>  <Cat> (71)
S4231

>  <Name> (71)
Pilocarpine HCl

>  <Synonyms> (71)
NSC 5746 HCl

>  <Target> (71)
AChR

>  <Form> (71)
Hydrochloride

>  <CAS> (71)
54-71-7

>  <URL> (71)
http://selleckchem.com/products/pilocarpine-hcl.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/01162510122D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    6.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    7.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4902    9.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    8.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2749    9.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4520   10.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0597   10.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0214   12.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1985   13.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062   13.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   11.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778   10.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   11.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6271   11.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755    9.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   10.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069   12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749    9.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3725   12.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0055    7.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5256    6.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   11.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   10.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463   12.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    9.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    7.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 14 21  1  6  0  0  0
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 23 24  1  0  0  0  0
 12 25  1  1  0  0  0
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 26 28  2  0  0  0  0
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 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  1  0  0  0
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 35 36  1  0  0  0  0
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 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
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M  END
>  <Mol_ID> (72)
1466

>  <Formula> (72)
C53H66N4O20

>  <MolWeight> (72)
1079.10594

>  <Cat> (72)
S4269

>  <Name> (72)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (72)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (72)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (72)
ditartrate

>  <CAS> (72)
125317-39-7

>  <URL> (72)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/01162510122D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3623    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0752    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (73)
1470

>  <Formula> (73)
C46H58N4O14S

>  <MolWeight> (73)
923.03612

>  <Cat> (73)
S1241

>  <Name> (73)
Vincristine (NSC-67574) sulfate

>  <Synonyms> (73)
Leurocristine, Oncovin, NSC-67574, 22-Oxovincaleukoblastine

>  <Target> (73)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (73)
free base

>  <CAS> (73)
2068-78-2

>  <URL> (73)
http://selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Doripenem Hydrate.cdx
csChFnd80/01162510122D

 30 31  0  0  0  0  0  0  0  0999 V2000
   10.3271    5.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0832    3.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9090    4.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    6.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0090    3.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4816    1.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    1.7083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4062    3.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2425    2.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5791    7.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5159    1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  5  1  0  0  0  0
  2  9  2  0  0  0  0
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 10 12  1  6  0  0  0
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 16 15  1  1  0  0  0
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  6 30  1  6  0  0  0
M  END
>  <Mol_ID> (74)
1496

>  <Formula> (74)
C15H26N4O7S2

>  <MolWeight> (74)
438.51954

>  <Cat> (74)
S1374

>  <Name> (74)
Doripenem Hydrate

>  <Synonyms> (74)
S-4661

>  <Target> (74)
Antibiotics

>  <Form> (74)
Hydrate

>  <CAS> (74)
364622-82-2

>  <URL> (74)
http://selleckchem.com/products/Doripenem-Hydrate.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/01162510122D

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.4165   14.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   12.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   12.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0907   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9576    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7451    7.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    7.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (75)
1499

>  <Formula> (75)
C44H69NO12

>  <MolWeight> (75)
804.01816

>  <Cat> (75)
S5003

>  <Name> (75)
Tacrolimus (FK506)

>  <Synonyms> (75)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (75)
Autophagy,FKBP,phosphatase

>  <Form> (75)
free base

>  <CAS> (75)
104987-11-3

>  <URL> (75)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
S4503.cdx
csChFnd80/01162510122D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
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 22 30  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
>  <Mol_ID> (76)
1521

>  <Formula> (76)
C18H32CaN2O10

>  <MolWeight> (76)
476.53208

>  <Cat> (76)
S4503

>  <Name> (76)
Calcium D-Panthotenate

>  <Synonyms> (76)
D-Pantothenic Acid Calcium

>  <Target> (76)
Vitamin

>  <Form> (76)
free base

>  <CAS> (76)
137-08-6

>  <URL> (76)
http://selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/01162510122D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  2 10  1  6  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
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 43 49  1  0  0  0  0
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 50 51  1  0  0  0  0
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 49 31  1  6  0  0  0
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 53 56  1  6  0  0  0
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 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (77)
1529

>  <Formula> (77)
C46H60N4O13S

>  <MolWeight> (77)
909.0526

>  <Cat> (77)
S4505

>  <Name> (77)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (77)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (77)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (77)
sulfate

>  <CAS> (77)
143-67-9

>  <URL> (77)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/01162510122D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    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> (78)
1630

>  <Formula> (78)
C20H26N2O2

>  <MolWeight> (78)
326.43264

>  <Cat> (78)
S4658

>  <Name> (78)
Hydroquinidine

>  <Synonyms> (78)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (78)
Others

>  <Form> (78)
free base

>  <CAS> (78)
1435-55-8

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

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/01162510122D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (79)
1658

>  <Formula> (79)
C10H7NO3

>  <MolWeight> (79)
189.16748

>  <Cat> (79)
S4719

>  <Name> (79)
Kynurenic acid

>  <Synonyms> (79)
Quinurenic acid, Kynurenate

>  <Target> (79)
NMDAR

>  <Form> (79)
free base

>  <CAS> (79)
492-27-3

>  <URL> (79)
http://selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/01162510122D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
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 12 14  2  0  0  0  0
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 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (80)
1659

>  <Formula> (80)
C17H14N2

>  <MolWeight> (80)
246.30646

>  <Cat> (80)
S4728

>  <Name> (80)
3,3'-Diindolylmethane

>  <Synonyms> (80)
DIM

>  <Target> (80)
Androgen Receptor

>  <Form> (80)
free base

>  <CAS> (80)
1968-05-4

>  <URL> (80)
http://selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4717 Isatin.cdx
csChFnd80/01162510122D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (81)
1660

>  <Formula> (81)
C8H5NO2

>  <MolWeight> (81)
147.1308

>  <Cat> (81)
S4717

>  <Name> (81)
Isatin

>  <Synonyms> (81)
2,3-Indolinedione

>  <Target> (81)
MAO

>  <Form> (81)
free base

>  <CAS> (81)
91-56-5

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

$$$$
S4715 Benzamide.cdx
csChFnd80/01162510122D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (82)
1661

>  <Formula> (82)
C7H7NO

>  <MolWeight> (82)
121.13658

>  <Cat> (82)
S4715

>  <Name> (82)
Benzamide

>  <Target> (82)
PARP

>  <Form> (82)
free base

>  <CAS> (82)
55-21-0

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

$$$$
S4747 Jervine.cdx
csChFnd80/01162510122D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7131    6.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    8.2481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 19 23  1  1  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (83)
1680

>  <Formula> (83)
C27H39NO3

>  <MolWeight> (83)
425.60346

>  <Cat> (83)
S4747

>  <Name> (83)
Jervine

>  <Synonyms> (83)
11-Ketocyclopamine

>  <Target> (83)
Hedgehog/Smoothened

>  <Form> (83)
free base

>  <CAS> (83)
469-59-0

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

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/01162510122D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (84)
1701

>  <Formula> (84)
C37H42Cl2N2O6

>  <MolWeight> (84)
681.64518

>  <Cat> (84)
S3609

>  <Name> (84)
Berbamine dihydrochloride

>  <Synonyms> (84)
BA, BBM

>  <Target> (84)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (84)
dihydrochloride

>  <CAS> (84)
6078-17-7

>  <URL> (84)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (85)
1704

>  <Formula> (85)
C37H40N2O6

>  <MolWeight> (85)
608.7233

>  <Cat> (85)
S3606

>  <Name> (85)
Fangchinoline

>  <Synonyms> (85)
N/A

>  <Target> (85)
Reverse Transcriptase

>  <Form> (85)
free base

>  <CAS> (85)
33889-68-8

>  <URL> (85)
http://selleckchem.com/products/r-s-fangchinoline.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (86)
1719

>  <Formula> (86)
C37H40N2O6

>  <MolWeight> (86)
608.7233

>  <Cat> (86)
S3611

>  <Name> (86)
(+)-Fangchinoline

>  <Synonyms> (86)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (86)
Others

>  <Form> (86)
free base

>  <CAS> (86)
436-77-1

>  <URL> (86)
http://selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (87)
1724

>  <Formula> (87)
C10H13N5O3

>  <MolWeight> (87)
251.24192

>  <Cat> (87)
S3610

>  <Name> (87)
Cordycepin

>  <Synonyms> (87)
3'-Deoxyadenosine

>  <Target> (87)
MMP

>  <Form> (87)
free base

>  <CAS> (87)
73-03-0

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

$$$$
S3625 Tyramine.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (88)
1727

>  <Formula> (88)
C8H11NO

>  <MolWeight> (88)
137.17904

>  <Cat> (88)
S3625

>  <Name> (88)
Tyramine

>  <Synonyms> (88)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (88)
TAAR

>  <Form> (88)
free base

>  <CAS> (88)
51-67-2

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

$$$$
S3627 Tryptamine.cdx
csChFnd80/01162510122D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (89)
1729

>  <Formula> (89)
C10H12N2

>  <MolWeight> (89)
160.21568

>  <Cat> (89)
S3627

>  <Name> (89)
Tryptamine

>  <Synonyms> (89)
N/A

>  <Target> (89)
TAAR

>  <Form> (89)
free base

>  <CAS> (89)
61-54-1

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

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/01162510122D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (90)
1747

>  <Formula> (90)
C5H4N4O2

>  <MolWeight> (90)
152.11086

>  <Cat> (90)
S3693

>  <Name> (90)
2,6-Dihydroxypurine

>  <Synonyms> (90)
Xanthine, Isoxanthine

>  <Target> (90)
Others

>  <Form> (90)
free base

>  <CAS> (90)
69-89-6

>  <URL> (90)
http://selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
Colchicine.cdx
csChFnd80/01162510122D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (91)
1810

>  <Formula> (91)
C22H25NO6

>  <MolWeight> (91)
399.437

>  <Cat> (91)
S2284

>  <Name> (91)
Colchicine (NSC 757)

>  <Synonyms> (91)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (91)
Microtubule Associated

>  <Form> (91)
free base

>  <CAS> (91)
64-86-8

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

$$$$
Cinchonine.cdx
csChFnd80/01162510122D

 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  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
 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  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (92)
1811

>  <Formula> (92)
C19H22N2O

>  <MolWeight> (92)
294.39078

>  <Cat> (92)
S2283

>  <Name> (92)
Cinchonine(LA40221)

>  <Synonyms> (92)
N/A

>  <Target> (92)
5-alpha Reductase

>  <Form> (92)
free base

>  <CAS> (92)
118-10-5

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

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/01162510122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (93)
1829

>  <Formula> (93)
C8H12N2

>  <MolWeight> (93)
136.19428

>  <Cat> (93)
S3956

>  <Name> (93)
Tetramethylpyrazine

>  <Synonyms> (93)
ligustrazine

>  <Target> (93)
Immunology & Inflammation related

>  <Form> (93)
free base

>  <CAS> (93)
1124-11-4

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

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/01162510122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (94)
1830

>  <Formula> (94)
C16H18ClNO3

>  <MolWeight> (94)
307.77202

>  <Cat> (94)
S3960

>  <Name> (94)
Higenamine hydrochloride

>  <Synonyms> (94)
Norcoclaurine HCl, (+-)-Demethylcoclaurine hydrochloride

>  <Target> (94)
Adrenergic Receptor

>  <Form> (94)
hydrochloride

>  <CAS> (94)
11041-94-4

>  <URL> (94)
http://selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/01162510122D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (95)
1831

>  <Formula> (95)
C6H13NO4

>  <MolWeight> (95)
163.17172

>  <Cat> (95)
S3839

>  <Name> (95)
1-Deoxynojirimycin

>  <Synonyms> (95)
duvoglustat, moranolin

>  <Target> (95)
Carbohydrate Metabolism

>  <Form> (95)
free base

>  <CAS> (95)
19130-96-2

>  <URL> (95)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/01162510122D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (96)
1834

>  <Formula> (96)
C13H13ClN2O

>  <MolWeight> (96)
248.70812

>  <Cat> (96)
S3817

>  <Name> (96)
Harmine hydrochloride

>  <Synonyms> (96)
Telepathine hydrochloride

>  <Target> (96)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (96)
hydrochloride

>  <CAS> (96)
343-27-1

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

$$$$
S3968 Histamine.cdx
csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (97)
1855

>  <Formula> (97)
C5H9N3

>  <MolWeight> (97)
111.14506

>  <Cat> (97)
S3968

>  <Name> (97)
Histamine

>  <Synonyms> (97)
N/A

>  <Target> (97)
Histamine Receptor

>  <Form> (97)
free base

>  <CAS> (97)
51-45-6

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

$$$$
S3769 Palmatine.cdx
csChFnd80/01162510122D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (98)
1857

>  <Formula> (98)
C21H22NO4+

>  <MolWeight> (98)
352.40368

>  <Cat> (98)
S3769

>  <Name> (98)
Palmatine

>  <Synonyms> (98)
Berbericinine, Burasaine

>  <Target> (98)
AChR

>  <Form> (98)
free base

>  <CAS> (98)
3486-67-7

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

$$$$
S3771 Stachydrine.cdx
csChFnd80/01162510122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (99)
1858

>  <Formula> (99)
C7H13NO2

>  <MolWeight> (99)
143.18362

>  <Cat> (99)
S3771

>  <Name> (99)
Stachydrine

>  <Synonyms> (99)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (99)
NF-¦ÊB

>  <Form> (99)
inner salt

>  <CAS> (99)
471-87-4

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

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/01162510122D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (100)
1861

>  <Formula> (100)
C8H13ClN2

>  <MolWeight> (100)
172.65522

>  <Cat> (100)
S3775

>  <Name> (100)
Ligustrazine hydrochloride

>  <Synonyms> (100)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (100)
Immunology & Inflammation related

>  <Form> (100)
hydrochloride

>  <CAS> (100)
76494-51-4

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

$$$$
Lappaconitine.cdx
csChFnd80/01162510122D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    6.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    8.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7408    9.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   10.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   10.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    9.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8237    9.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9026   10.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6153   10.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    7.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    7.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7046    8.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030    6.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046   10.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669   11.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    8.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584   12.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   13.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  6 12  1  6  0  0  0
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 10 16  1  0  0  0  0
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 18 11  1  0  0  0  0
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 15  8  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  1  0  0  0
 16 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
  4 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (101)
1862

>  <Formula> (101)
C32H44N2O8

>  <MolWeight> (101)
584.70036

>  <Cat> (101)
S2318

>  <Name> (101)
Lappaconitine

>  <Synonyms> (101)
N/A

>  <Target> (101)
Sodium Channel

>  <Form> (101)
free base

>  <CAS> (101)
32854-75-4

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

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/01162510122D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    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
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (102)
1865

>  <Formula> (102)
C19H24ClNO4

>  <MolWeight> (102)
365.85116

>  <Cat> (102)
S3758

>  <Name> (102)
Sinomenine hydrochloride

>  <Synonyms> (102)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (102)
Autophagy,Immunology & Inflammation related

>  <Form> (102)
hydrochloride

>  <CAS> (102)
6080-33-7

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

$$$$
S3911 Veratramine.cdx
csChFnd80/01162510122D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1191    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    0.7210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6820    5.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    6.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8389    6.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8020    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4396    5.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5178    7.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177    7.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5607    6.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9605    6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.9008    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 31  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (103)
1874

>  <Formula> (103)
C27H39NO2

>  <MolWeight> (103)
409.60406

>  <Cat> (103)
S3911

>  <Name> (103)
Veratramine

>  <Synonyms> (103)
NSC 17821, NSC 23880

>  <Target> (103)
Sodium Channel

>  <Form> (103)
free base

>  <CAS> (103)
60-70-8

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

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/01162510122D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (104)
1875

>  <Formula> (104)
C18H21NO4

>  <MolWeight> (104)
315.36364

>  <Cat> (104)
S3912

>  <Name> (104)
Cephalotaxine

>  <Synonyms> (104)
N/A

>  <Target> (104)
Others

>  <Form> (104)
free base

>  <CAS> (104)
24316-19-6

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

$$$$
S3755 Betaine.cdx
csChFnd80/01162510122D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    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
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   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
  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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (105)
1882

>  <Formula> (105)
C5H11NO2

>  <MolWeight> (105)
117.14634

>  <Cat> (105)
S3755

>  <Name> (105)
Betaine

>  <Synonyms> (105)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (105)
Others

>  <Form> (105)
inner salt

>  <CAS> (105)
107-43-7

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

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/01162510122D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (106)
1883

>  <Formula> (106)
C10H12N4O4

>  <MolWeight> (106)
252.22668

>  <Cat> (106)
S3757

>  <Name> (106)
2'-Deoxyinosine

>  <Synonyms> (106)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (106)
Others

>  <Form> (106)
free base

>  <CAS> (106)
890-38-0

>  <URL> (106)
http://selleckchem.com/products/2-deoxyinosine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/01162510122D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (107)
1890

>  <Formula> (107)
C3H6N2O2

>  <MolWeight> (107)
102.09194

>  <Cat> (107)
S3945

>  <Name> (107)
L-Cycloserine

>  <Synonyms> (107)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (107)
Transferase

>  <Form> (107)
free base

>  <CAS> (107)
339-72-0

>  <URL> (107)
http://selleckchem.com/products/l-cycloserine.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/01162510122D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.2707    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 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (108)
1893

>  <Formula> (108)
C16H23NO6

>  <MolWeight> (108)
325.35692

>  <Cat> (108)
S3812

>  <Name> (108)
Monocrotaline

>  <Synonyms> (108)
Crotaline

>  <Target> (108)
Others

>  <Form> (108)
free base

>  <CAS> (108)
315-22-0

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

$$$$
S3883 Protopine.cdx
csChFnd80/01162510122D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (109)
1906

>  <Formula> (109)
C20H19NO5

>  <MolWeight> (109)
353.36856

>  <Cat> (109)
S3883

>  <Name> (109)
Protopine

>  <Synonyms> (109)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (109)
ADC Cytotoxin,Calcium Channel

>  <Form> (109)
free base

>  <CAS> (109)
130-86-9

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

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/01162510122D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (110)
1907

>  <Formula> (110)
C20H20NO4+

>  <MolWeight> (110)
338.3771

>  <Cat> (110)
S3884

>  <Name> (110)
Jatrorrhizine

>  <Synonyms> (110)
Neprotin, Yatrorizine

>  <Target> (110)
AChR

>  <Form> (110)
free base

>  <CAS> (110)
3621-38-3

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

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/01162510122D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (111)
1908

>  <Formula> (111)
C16H18ClNO4

>  <MolWeight> (111)
323.77142

>  <Cat> (111)
S3800

>  <Name> (111)
Lycorine hydrochloride

>  <Synonyms> (111)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (111)
ADC Cytotoxin,HCV Protease

>  <Form> (111)
hydrochloride

>  <CAS> (111)
2188-68-3

>  <URL> (111)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/01162510122D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  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
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (112)
1909

>  <Formula> (112)
C7H8ClNO2

>  <MolWeight> (112)
173.59692

>  <Cat> (112)
S3802

>  <Name> (112)
Trigonelline Hydrochloride

>  <Synonyms> (112)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Gynesine Hydrochloride

>  <Target> (112)
Bacterial

>  <Form> (112)
chloride

>  <CAS> (112)
6138-41-6

>  <URL> (112)
http://selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/01162510122D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6388    5.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4277    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.2893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    8.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    9.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   10.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   11.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   11.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644   12.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8832   13.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901   10.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   12.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   14.5872    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    3.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    7.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  1  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (113)
1939

>  <Formula> (113)
C24H26BrN3O3

>  <MolWeight> (113)
484.38554

>  <Cat> (113)
S4797

>  <Name> (113)
Nicergoline

>  <Synonyms> (113)
N/A

>  <Target> (113)
Adrenergic Receptor

>  <Form> (113)
free base

>  <CAS> (113)
27848-84-6

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

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/01162510122D

 49 55  0  0  0  0  0  0  0  0999 V2000
    3.8321    5.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5325    3.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0774    6.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0808    5.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    6.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2385    3.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4044    2.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7620    2.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9388    5.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    5.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3034    7.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    7.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    4.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    3.9594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    6.2660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    7.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4996    8.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    7.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085    6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    6.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    8.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    7.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    8.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    7.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    4.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 46  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 47  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  6  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  1  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  1  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  1  0  0  0
 23 31  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  1  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (114)
1969

>  <Formula> (114)
C35H49NO9

>  <MolWeight> (114)
627.76486

>  <Cat> (114)
S3907

>  <Name> (114)
Bulleyaconi cine A

>  <Synonyms> (114)
Bulleyaconitine A

>  <Target> (114)
Sodium Channel

>  <Form> (114)
free base

>  <CAS> (114)
107668-79-1

>  <URL> (114)
http://selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/01162510122D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    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  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (115)
1981

>  <Formula> (115)
C17H21NO3

>  <MolWeight> (115)
287.35354

>  <Cat> (115)
S3866

>  <Name> (115)
Galanthamine

>  <Synonyms> (115)
Galantamine, Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (115)
AChR

>  <Form> (115)
free base

>  <CAS> (115)
357-70-0

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

$$$$
S3868 Harmine.cdx
csChFnd80/01162510122D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (116)
1982

>  <Formula> (116)
C13H12N2O

>  <MolWeight> (116)
212.24718

>  <Cat> (116)
S3868

>  <Name> (116)
Harmine

>  <Synonyms> (116)
Telepathine

>  <Target> (116)
MAO,PPAR

>  <Form> (116)
free base

>  <CAS> (116)
442-51-3

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

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/01162510122D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3062    4.2163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5187    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    2.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    6.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455    0.5972    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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (117)
1988

>  <Formula> (117)
C21H26ClNO4

>  <MolWeight> (117)
391.88844

>  <Cat> (117)
S3854

>  <Name> (117)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (117)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (117)
ADC Cytotoxin,Dopamine Receptor

>  <Form> (117)
hydrochloride

>  <CAS> (117)
6024-85-7

>  <URL> (117)
http://selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3856 Allantoin.cdx
csChFnd80/01162510122D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (118)
1990

>  <Formula> (118)
C4H6N4O3

>  <MolWeight> (118)
158.11544

>  <Cat> (118)
S3856

>  <Name> (118)
Allantoin

>  <Synonyms> (118)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (118)
Others

>  <Form> (118)
free base

>  <CAS> (118)
97-59-6

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

$$$$
S3895 Sophoridine.cdx
csChFnd80/01162510122D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (119)
1995

>  <Formula> (119)
C15H24N2O

>  <MolWeight> (119)
248.36386

>  <Cat> (119)
S3895

>  <Name> (119)
Sophoridine

>  <Synonyms> (119)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (119)
Apoptosis related

>  <Form> (119)
free base

>  <CAS> (119)
6882-68-4

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

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/01162510122D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (120)
1998

>  <Formula> (120)
C20H16N2O5

>  <MolWeight> (120)
364.35144

>  <Cat> (120)
S3898

>  <Name> (120)
Hydroxy Camptothecine

>  <Synonyms> (120)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (120)
Topoisomerase

>  <Form> (120)
free base

>  <CAS> (120)
64439-81-2

>  <URL> (120)
http://selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3903 Lycorine.cdx
csChFnd80/01162510122D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (121)
2002

>  <Formula> (121)
C16H17NO4

>  <MolWeight> (121)
287.31048

>  <Cat> (121)
S3903

>  <Name> (121)
Lycorine

>  <Synonyms> (121)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (121)
AChR

>  <Form> (121)
free base

>  <CAS> (121)
476-28-8

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

$$$$
S3876 Indigo.cdx
csChFnd80/01162510122D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  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  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (122)
2005

>  <Formula> (122)
C16H10N2O2

>  <MolWeight> (122)
262.2628

>  <Cat> (122)
S3876

>  <Name> (122)
Indigo

>  <Synonyms> (122)
Indigotin

>  <Target> (122)
Dyes

>  <Form> (122)
free base

>  <CAS> (122)
482-89-3

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

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/01162510122D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    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
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (123)
2007

>  <Formula> (123)
C19H15N3O

>  <MolWeight> (123)
301.3419

>  <Cat> (123)
S3816

>  <Name> (123)
Dehydroevodiamine

>  <Synonyms> (123)
DHED

>  <Target> (123)
COX,NF-¦ÊB,PGES,ROS

>  <Form> (123)
inner salt

>  <CAS> (123)
67909-49-3

>  <URL> (123)
http://selleckchem.com/products/dehydroevodiamine.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/01162510122D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (124)
2012

>  <Formula> (124)
C11H11NO2

>  <MolWeight> (124)
189.21054

>  <Cat> (124)
S4809

>  <Name> (124)
3-Indolepropionic acid

>  <Synonyms> (124)
indole-3-propionic acid, Indolepropionic acid

>  <Target> (124)
Others

>  <Form> (124)
free base

>  <CAS> (124)
830-96-6

>  <URL> (124)
http://selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/01162510122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (125)
2019

>  <Formula> (125)
C6H6N2O2

>  <MolWeight> (125)
138.12404

>  <Cat> (125)
S4785

>  <Name> (125)
Nicotinamide N-oxide

>  <Synonyms> (125)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (125)
CXCR

>  <Form> (125)
free base

>  <CAS> (125)
1986-81-8

>  <URL> (125)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/01162510122D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  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
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (126)
2021

>  <Formula> (126)
C11H12N2O3

>  <MolWeight> (126)
220.22458

>  <Cat> (126)
S4769

>  <Name> (126)
L-5-Hydroxytryptophan

>  <Synonyms> (126)
L-oxitriptan

>  <Target> (126)
Others

>  <Form> (126)
free base

>  <CAS> (126)
4350-09-8

>  <URL> (126)
http://selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4799 Indole-3-acetic acid.cdx
csChFnd80/01162510122D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4447    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    5.4393    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  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (127)
2028

>  <Formula> (127)
C10H9NO2

>  <MolWeight> (127)
175.18396

>  <Cat> (127)
S4799

>  <Name> (127)
Indole-3-acetic acid

>  <Synonyms> (127)
indolylacetic acid, 1H-Indole-3-acetic acid, indoleacetic acid, heteroauxin, IAA

>  <Target> (127)
Others

>  <Form> (127)
free base

>  <CAS> (127)
87-51-4

>  <URL> (127)
http://selleckchem.com/products/indole-3-acetic-acid.html

$$$$
S4803 Thymidine.cdx
csChFnd80/01162510122D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (128)
2030

>  <Formula> (128)
C10H14N2O5

>  <MolWeight> (128)
242.22856

>  <Cat> (128)
S4803

>  <Name> (128)
Thymidine (NSC 21548)

>  <Synonyms> (128)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine, DThyd

>  <Target> (128)
DNA/RNA Synthesis

>  <Form> (128)
free base

>  <CAS> (128)
50-89-5

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

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/01162510122D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (129)
2056

>  <Formula> (129)
C11H12N2O2

>  <MolWeight> (129)
204.22518

>  <Cat> (129)
S3987

>  <Name> (129)
L-Tryptophan

>  <Synonyms> (129)
N/A

>  <Target> (129)
Others

>  <Form> (129)
free base

>  <CAS> (129)
73-22-3

>  <URL> (129)
http://selleckchem.com/products/l-tryptophan.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/01162510122D

 40 43  0  0  0  0  0  0  0  0999 V2000
   10.4026    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1617    2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    7.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    9.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    5.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    5.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    4.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    3.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    6.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    6.1443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9020    7.3567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    3.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919    6.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875    6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    9.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8469    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    1.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7891    4.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1064    3.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1757    4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3543    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    5.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 29  1  0  0  0  0
 25  3  1  0  0  0  0
  4 26  1  0  0  0  0
  5 35  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 22  8  1  0  0  0  0
  8 28  2  0  0  0  0
 11 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  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
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (130)
2078

>  <Formula> (130)
C31H42N6O3

>  <MolWeight> (130)
546.70358

>  <Cat> (130)
S4980

>  <Name> (130)
Anamorelin

>  <Synonyms> (130)
ONO-7643, RC-1291, ST-1291

>  <Target> (130)
GHSR

>  <Form> (130)
free base

>  <CAS> (130)
249921-19-5

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

$$$$
S4932 Proxyphylline.cdx
csChFnd80/01162510122D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    5.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (131)
2101

>  <Formula> (131)
C10H14N4O3

>  <MolWeight> (131)
238.24316

>  <Cat> (131)
S4932

>  <Name> (131)
Proxyphylline

>  <Synonyms> (131)
Monophylline, Spasmolysin

>  <Target> (131)
Adenosine Receptor

>  <Form> (131)
free base

>  <CAS> (131)
603-00-9

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

$$$$
S4858 Tryptophol.cdx
csChFnd80/01162510122D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    5.4889    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  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (132)
2107

>  <Formula> (132)
C10H11NO

>  <MolWeight> (132)
161.20044

>  <Cat> (132)
S4858

>  <Name> (132)
Tryptophol

>  <Synonyms> (132)
Indole-3-ethanol

>  <Target> (132)
Others

>  <CAS> (132)
526-55-6

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

$$$$
S4859 TriacetonaMine.cdx
csChFnd80/01162510122D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5912    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (133)
2108

>  <Formula> (133)
C9H17NO

>  <MolWeight> (133)
155.23738

>  <Cat> (133)
S4859

>  <Name> (133)
TriacetonaMine

>  <Synonyms> (133)
2,2,6,6-Tetramethyl-4-piperidinone; Tempidon; Tmpone; Odoratine; Vincubine

>  <Target> (133)
ADC Cytotoxin

>  <Form> (133)
free base

>  <CAS> (133)
826-36-8

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

$$$$
S4969 Tropine.cdx
csChFnd80/01162510122D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6508    2.7667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    4.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  6  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  8  1  0  0  0  0
  5 12  1  1  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (134)
2119

>  <Formula> (134)
C8H15NO

>  <MolWeight> (134)
141.2108

>  <Cat> (134)
S4969

>  <Name> (134)
Tropine

>  <Synonyms> (134)
Pseudotropine, 3alpha-Tropanol

>  <Target> (134)
Others

>  <Form> (134)
free base

>  <CAS> (134)
120-29-6

>  <URL> (134)
http://selleckchem.com/products/tropine.html

$$$$
S4860 Indole-3-carboxylic acid.cdx
csChFnd80/01162510122D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    4.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    4.9031    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  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (135)
2130

>  <Formula> (135)
C9H7NO2

>  <MolWeight> (135)
161.15738

>  <Cat> (135)
S4860

>  <Name> (135)
Indole-3-carboxylic acid

>  <Synonyms> (135)
3-Indoleformic acid, 3-Carboxyindole, ¦Â-Indolylcarboxylic acid, 3-indolecarboxylate, 3-indoleformate

>  <Target> (135)
Others

>  <CAS> (135)
771-50-6

>  <URL> (135)
http://selleckchem.com/products/indole-carboxylic-acid.html

$$$$
S4861 Oxindole.cdx
csChFnd80/01162510122D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (136)
2131

>  <Formula> (136)
C8H7NO

>  <MolWeight> (136)
133.14728

>  <Cat> (136)
S4861

>  <Name> (136)
Oxindole

>  <Synonyms> (136)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (136)
Bacterial,HIV

>  <Form> (136)
free base

>  <CAS> (136)
59-48-3

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

$$$$
S4893 Cytosine.cdx
csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (137)
2139

>  <Formula> (137)
C4H5N3O

>  <MolWeight> (137)
111.102

>  <Cat> (137)
S4893

>  <Name> (137)
Cytosine

>  <Synonyms> (137)
4-Amino-2-hydroxypyrimidine, Cytosinimine

>  <Target> (137)
Others

>  <Form> (137)
free base

>  <CAS> (137)
71-30-7

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

$$$$
S4959 Skatole.cdx
csChFnd80/01162510122D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (138)
2150

>  <Formula> (138)
C9H9N

>  <MolWeight> (138)
131.17446

>  <Cat> (138)
S4959

>  <Name> (138)
Skatole

>  <Synonyms> (138)
3-methylindole, Scatole

>  <Target> (138)
Bacterial

>  <CAS> (138)
83-34-1

>  <URL> (138)
http://selleckchem.com/products/skatole.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/01162510122D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    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
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    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
  2  8  1  0  0  0  0
  8  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (139)
2165

>  <Formula> (139)
C18H27NO3

>  <MolWeight> (139)
305.41188

>  <Cat> (139)
S1990

>  <Name> (139)
Capsaicin(Vanilloid)

>  <Synonyms> (139)
Qutenza, Vanilloid

>  <Target> (139)
TRP Channel

>  <CAS> (139)
404-86-4

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

$$$$
S3970 Vindoline.cdx
csChFnd80/01162510122D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.9216    5.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1570    6.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9216    4.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6935    5.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    7.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    5.7798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1403    7.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1239    3.7227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8131    3.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    6.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9216    8.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    4.4122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5341    6.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7216    5.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319    8.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724    2.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    5.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4550    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5341    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9238    5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977    1.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086    2.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6796    3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    3.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8983    3.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6796    5.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570    5.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9216    3.0443    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 34  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 35  1  1  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  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  1  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  2  0  0  0  0
 13 22  1  1  0  0  0
 14 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 20 27  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (140)
2179

>  <Formula> (140)
C25H32N2O6

>  <MolWeight> (140)
456.53138

>  <Cat> (140)
S3970

>  <Name> (140)
Vindoline

>  <Synonyms> (140)
N/A

>  <Target> (140)
Microtubule Associated

>  <Form> (140)
free base

>  <CAS> (140)
2182-14-1

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

$$$$
(+)-Bicuculline.cdx
csChFnd80/01162510122D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.4665    3.5168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0842    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    4.5450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7820    2.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    4.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    4.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    8.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    6.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    7.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    8.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    7.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    9.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    9.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    4.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    3.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (141)
2204

>  <Formula> (141)
C20H17NO6

>  <MolWeight> (141)
367.35208

>  <Cat> (141)
S7071

>  <Name> (141)
(+)-Bicuculline

>  <Synonyms> (141)
d-Bicuculline

>  <Target> (141)
ADC Cytotoxin,GABA Receptor

>  <Form> (141)
free base

>  <CAS> (141)
485-49-4

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

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/01162510122D

 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
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   30.4513   10.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (142)
2521

>  <Formula> (142)
C22H31Cl2N7O5

>  <MolWeight> (142)
544.43144

>  <Cat> (142)
S7417

>  <Name> (142)
Puromycin (CL13900) 2HCl

>  <Synonyms> (142)
N/A

>  <Target> (142)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (142)
Dihydrochloride

>  <CAS> (142)
58-58-2

>  <URL> (142)
http://selleckchem.com/products/Puromycin-2HCl.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (143)
2545

>  <Formula> (143)
C15H22N2O3

>  <MolWeight> (143)
278.34678

>  <Cat> (143)
S7595

>  <Name> (143)
Santacruzamate A (CAY10683)

>  <Synonyms> (143)
N/A

>  <Target> (143)
HDAC

>  <Form> (143)
free base

>  <CAS> (143)
1477949-42-0

>  <URL> (143)
http://selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
Piperlongumine.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (144)
2610

>  <Formula> (144)
C17H19NO5

>  <MolWeight> (144)
317.33646

>  <Cat> (144)
S7551

>  <Name> (144)
Piperlongumine

>  <Synonyms> (144)
PPLGM, Piplartine

>  <Target> (144)
CRM1,ROS

>  <Form> (144)
free base

>  <CAS> (144)
20069-09-4

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

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/01162510122D

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>  <Mol_ID> (145)
2653

>  <Formula> (145)
C43H59NO17

>  <MolWeight> (145)
861.92506

>  <Cat> (145)
S7787

>  <Name> (145)
Docetaxel Trihydrate

>  <Synonyms> (145)
RP56976 (NSC 628503) Trihydrate

>  <Target> (145)
Microtubule Associated

>  <Form> (145)
Trihydrate

>  <CAS> (145)
148408-66-6

>  <URL> (145)
http://selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Anisomycin.cdx
csChFnd80/01162510122D

 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
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (146)
2682

>  <Formula> (146)
C14H19NO4

>  <MolWeight> (146)
265.30496

>  <Cat> (146)
S7409

>  <Name> (146)
Anisomycin

>  <Synonyms> (146)
Flagecidin, Wuningmeisu C

>  <Target> (146)
Apoptosis related,Autophagy,JNK

>  <Form> (146)
free base

>  <CAS> (146)
22862-76-6

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

$$$$
S5144 Neferine.cdx
csChFnd80/01162510122D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   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
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    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  6  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  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (147)
2858

>  <Formula> (147)
C38H44N2O6

>  <MolWeight> (147)
624.76576

>  <Cat> (147)
S5144

>  <Name> (147)
Neferine

>  <Synonyms> (147)
(R)-1,2-Dimethoxyaporphine

>  <Target> (147)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (147)
free base

>  <CAS> (147)
2292-16-2

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

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/01162510122D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1327    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    6.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
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 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
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  2 17  1  0  0  0  0
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 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
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 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (148)
2878

>  <Formula> (148)
C22H20N2O4

>  <MolWeight> (148)
376.4052

>  <Cat> (148)
S5111

>  <Name> (148)
7-Ethylcamptothecin

>  <Synonyms> (148)
N/A

>  <Target> (148)
Topoisomerase

>  <Form> (148)
free base

>  <CAS> (148)
78287-27-1

>  <URL> (148)
http://selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5114 Hydroquinine.cdx
csChFnd80/01162510122D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2904    5.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    9.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    9.6464    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
    8.1987    3.9982    0.0000 H   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
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
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  9 14  1  0  0  0  0
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 10 15  1  0  0  0  0
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 14 24  1  0  0  0  0
 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (149)
2880

>  <Formula> (149)
C20H26N2O2

>  <MolWeight> (149)
326.43264

>  <Cat> (149)
S5114

>  <Name> (149)
Hydroquinine

>  <Synonyms> (149)
Dihydroquinine

>  <Target> (149)
Others

>  <Form> (149)
free base

>  <CAS> (149)
522-66-7

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

$$$$
S5165 Solvent Red 23.cdx
csChFnd80/01162510122D

 27 30  0  0  0  0  0  0  0  0999 V2000
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (150)
2886

>  <Formula> (150)
C22H16N4O

>  <MolWeight> (150)
352.38864

>  <Cat> (150)
S5165

>  <Name> (150)
Solvent Red 23

>  <Synonyms> (150)
Cerasin Red, Sudan III, Sudan Red III, Fettscharlach

>  <Target> (150)
Others

>  <Form> (150)
free base

>  <CAS> (150)
85-86-9

>  <URL> (150)
http://selleckchem.com/products/solvent-red-23.html

$$$$
S4841 Laurocapram.cdx
csChFnd80/01162510122D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0060    2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4931    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1304    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3428    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5552    2.1730    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (151)
2953

>  <Formula> (151)
C18H35NO

>  <MolWeight> (151)
281.4766

>  <Cat> (151)
S4841

>  <Name> (151)
Laurocapram

>  <Synonyms> (151)
N-Dodecylcaprolactam, Azone, N-0252, N-Lauryl caprolactam, Tranzone

>  <Target> (151)
Others

>  <Form> (151)
free base

>  <CAS> (151)
59227-89-3

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

$$$$
S5337 Rauwolscine hydrochloride.cdx
csChFnd80/01162510122D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.3195    6.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1714    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    5.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    8.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    5.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    3.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1075    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506    4.3745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0748    2.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6969    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185    3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371    1.5753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9552    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    4.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    5.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    3.9396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  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  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  6  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (152)
3038

>  <Formula> (152)
C21H27ClN2O3

>  <MolWeight> (152)
390.90368

>  <Cat> (152)
S5337

>  <Name> (152)
Rauwolscine hydrochloride

>  <Synonyms> (152)
Isoyohimbine hydrochloride, ¦Á-Yohimbine hydrochloride, corynanthidine hydrochloride

>  <Target> (152)
Adrenergic Receptor

>  <Form> (152)
hydrochloride

>  <CAS> (152)
6211-32-1

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

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/01162510122D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  1 16  2  0  0  0  0
  2 17  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
  7 21  2  0  0  0  0
  8 18  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (153)
3077

>  <Formula> (153)
C20H21NO4

>  <MolWeight> (153)
339.38504

>  <Cat> (153)
S5153

>  <Name> (153)
Tetrahydroberberine

>  <Synonyms> (153)
Canadine

>  <Target> (153)
5-HT Receptor,ADC Cytotoxin,Dopamine Receptor

>  <Form> (153)
free base

>  <CAS> (153)
522-97-4

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

$$$$
S5154 Tetrahydropiperine.cdx
csChFnd80/01162510122D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (154)
3085

>  <Formula> (154)
C17H23NO3

>  <MolWeight> (154)
289.36942

>  <Cat> (154)
S5154

>  <Name> (154)
Tetrahydropiperine

>  <Synonyms> (154)
Cosmoperine

>  <Target> (154)
Others

>  <Form> (154)
free base

>  <CAS> (154)
23434-88-0

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

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/01162510122D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (155)
3132

>  <Formula> (155)
C20H19NO8S

>  <MolWeight> (155)
433.43176

>  <Cat> (155)
S5440

>  <Name> (155)
Berberine Sulfate

>  <Synonyms> (155)
Umbellatine Sulfate

>  <Target> (155)
Bacterial

>  <Form> (155)
sulfate

>  <CAS> (155)
633-66-9

>  <URL> (155)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/01162510122D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (156)
3137

>  <Formula> (156)
C20H14ClNO4

>  <MolWeight> (156)
367.78246

>  <Cat> (156)
S5452

>  <Name> (156)
Sanguinarine chloride

>  <Synonyms> (156)
N/A

>  <Target> (156)
phosphatase,ROS

>  <Form> (156)
chloride

>  <CAS> (156)
5578-73-4

>  <URL> (156)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/01162510122D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 14  1  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (157)
3171

>  <Formula> (157)
C17H20N2O2

>  <MolWeight> (157)
284.3529

>  <Cat> (157)
S5538

>  <Name> (157)
Tropisetron

>  <Synonyms> (157)
ICS 205-930

>  <Target> (157)
5-HT Receptor,AChR

>  <Form> (157)
free base

>  <CAS> (157)
89565-68-4

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

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/01162510122D

 31 28  0  0  0  0  0  0  0  0999 V2000
    5.3990    3.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1886    2.5838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5962    4.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8462    2.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3295    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    4.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    4.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    3.3019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    4.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    1.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3584    3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1584    3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  6  0  0  0
  8 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (158)
3181

>  <Formula> (158)
C15H38N2O9S

>  <MolWeight> (158)
422.53522

>  <Cat> (158)
S5556

>  <Name> (158)
(-)-Sparteine Sulfate

>  <Synonyms> (158)
N/A

>  <Target> (158)
Sodium Channel

>  <Form> (158)
sulfate pentahydrate

>  <CAS> (158)
6160-12-9

>  <URL> (158)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5575 2-Benzoxazolinone.cdx
csChFnd80/01162510122D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4349    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    2.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (159)
3190

>  <Formula> (159)
C7H5NO2

>  <MolWeight> (159)
135.1201

>  <Cat> (159)
S5575

>  <Name> (159)
2-Benzoxazolinone

>  <Synonyms> (159)
2-Hydroxybenzoxazole

>  <Target> (159)
Others

>  <Form> (159)
free base

>  <CAS> (159)
59-49-4

>  <URL> (159)
http://selleckchem.com/products/2-benzoxazolinone.html

$$$$
S5618 Hippuric acid.cdx
csChFnd80/01162510122D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4282    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (160)
3204

>  <Formula> (160)
C9H9NO3

>  <MolWeight> (160)
179.17266

>  <Cat> (160)
S5618

>  <Name> (160)
Hippuric acid

>  <Synonyms> (160)
2-Benzamidoacetic acid, Benzoylglycine

>  <Target> (160)
Others

>  <Form> (160)
free base

>  <CAS> (160)
495-69-2

>  <URL> (160)
http://selleckchem.com/products/hippuric-acid.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/01162510122D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861    4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (161)
3208

>  <Formula> (161)
C17H27NO3

>  <MolWeight> (161)
293.40118

>  <Cat> (161)
S3935

>  <Name> (161)
Nonivamide

>  <Synonyms> (161)
pelargonic acid vanillylamide, Pseudocapsaicin, Vanillyl-N-nonylamide

>  <Target> (161)
TRP Channel

>  <Form> (161)
free base

>  <CAS> (161)
2444-46-4

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

$$$$
S3966 Nifuratel.cdx
csChFnd80/01162510122D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.2599    1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    1.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3378    2.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    0.7010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.1480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.5486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  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
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 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> (162)
3211

>  <Formula> (162)
C10H11N3O5S

>  <MolWeight> (162)
285.27644

>  <Cat> (162)
S3966

>  <Name> (162)
Nifuratel

>  <Synonyms> (162)
N/A

>  <Target> (162)
Fungal

>  <Form> (162)
free base

>  <CAS> (162)
4936-47-4

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

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/01162510122D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7628   11.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3598   12.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   10.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   12.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3575   11.4668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1906   11.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   14.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   12.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   10.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   10.3813    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1906   12.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   15.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    8.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188    8.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   13.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   10.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    6.9507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5050    6.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3011    6.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    8.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    5.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   13.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    2.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2956    3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    4.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2934    3.1805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1265    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    5.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1265    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    5.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  0  0  0  0
 14 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 14  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 45  1  6  0  0  0
 34 38  1  0  0  0  0
 34 36  1  0  0  0  0
 34 46  1  1  0  0  0
 35 39  1  0  0  0  0
 35 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 42  1  0  0  0  0
M  END
>  <Mol_ID> (163)
3240

>  <Formula> (163)
C34H48N2O10S

>  <MolWeight> (163)
676.81732

>  <Cat> (163)
S5493

>  <Name> (163)
Atropine sulfate

>  <Synonyms> (163)
Sulfatropinol, Atropette, Tropintran

>  <Target> (163)
AChR

>  <Form> (163)
sulfate

>  <CAS> (163)
55-48-1

>  <URL> (163)
https://www.selleckchem.com/products/atropine-sulfate.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/01162510122D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2654    2.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    4.1956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4760    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6891    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6263    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6293    0.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
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  5  1  1  0  0  0  0
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  8  2  2  0  0  0  0
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 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  2  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
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 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 16  9  1  0  0  0  0
  6  2  1  0  0  0  0
 13 12  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (164)
3251

>  <Formula> (164)
C21H25NO4

>  <MolWeight> (164)
355.4275

>  <Cat> (164)
S5559

>  <Name> (164)
Tetrahydropalmatine

>  <Synonyms> (164)
Rotundine

>  <Target> (164)
Dopamine Receptor

>  <Form> (164)
free base

>  <CAS> (164)
2934-97-6

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

$$$$

csChFnd80/01162510122D

 14 13  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
  4 14  1  1  0  0  0
M  END
>  <Mol_ID> (165)
3271

>  <Formula> (165)
C8H18N4O2

>  <MolWeight> (165)
202.25412

>  <Cat> (165)
S5838

>  <Name> (165)
SDMA

>  <Synonyms> (165)
symmetric dimethylarginine

>  <Target> (165)
Others

>  <Form> (165)
Free Base

>  <CAS> (165)
30344-00-4

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

$$$$

csChFnd80/01162510122D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (166)
3272

>  <Formula> (166)
C10H12N2O3

>  <MolWeight> (166)
208.21388

>  <Cat> (166)
S5839

>  <Name> (166)
L-Kynurenine

>  <Synonyms> (166)
(S)-Kynurenine

>  <Target> (166)
AhR

>  <Form> (166)
Free Base

>  <CAS> (166)
2922-83-0

>  <URL> (166)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/01162510122D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7673    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 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
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (167)
3318

>  <Formula> (167)
C19H33NO2

>  <MolWeight> (167)
307.47082

>  <Cat> (167)
S5950

>  <Name> (167)
Fingolimod

>  <Synonyms> (167)
FTY-720A, FTY-720

>  <Target> (167)
S1P Receptor

>  <Form> (167)
Free Base

>  <CAS> (167)
162359-55-9

>  <URL> (167)
https://www.selleckchem.com/products/fingolimod.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/01162510122D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7527    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    5.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0726    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4131    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    5.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3487    6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    4.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7918    2.9157    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1529    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    1.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9926    2.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0516    3.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8053    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    0.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    6.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    5.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  6  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  1  0  0  0
 12 13  1  0  0  0  0
 12 28  1  6  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  1  0  0  0
 19 22  1  6  0  0  0
 19 21  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (168)
3325

>  <Formula> (168)
C20H26N2O2

>  <MolWeight> (168)
326.43264

>  <Cat> (168)
S5371

>  <Name> (168)
Ajmaline

>  <Synonyms> (168)
Cardiorythmine, Tachmalin

>  <Target> (168)
Potassium Channel

>  <Form> (168)
free base

>  <CAS> (168)
4360-12-7

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

$$$$
S5641 Rhodamine B.cdx
csChFnd80/01162510122D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2784    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    8.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    8.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    9.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    5.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    6.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    2.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    2.1026    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2305    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8076    0.7400    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (169)
3388

>  <Formula> (169)
C28H31ClN2O3

>  <MolWeight> (169)
479.01034

>  <Cat> (169)
S5641

>  <Name> (169)
Rhodamine B

>  <Target> (169)
Dyes

>  <CAS> (169)
81-88-9

>  <URL> (169)
https://www.selleckchem.com/products/rhodamine-b.html

$$$$
S5678 trans-Zeatin-riboside.cdx
csChFnd80/01162510122D

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.4644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    2.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3495    2.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4783    2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3495    4.2442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4785    5.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    4.6769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1950    3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2549    7.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    8.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8297    7.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0422    5.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    6.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   10.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   10.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   12.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 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
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (170)
3422

>  <Formula> (170)
C15H21N5O5

>  <MolWeight> (170)
351.35774

>  <Cat> (170)
S5678

>  <Name> (170)
trans-Zeatin-riboside

>  <Synonyms> (170)
N/A

>  <Target> (170)
Adenosine Receptor

>  <CAS> (170)
6025-53-2

>  <URL> (170)
http://selleckchem.com/products/trans-zeatin-riboside.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/01162510122D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.4802    2.7303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7303    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9427    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3676    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    4.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    4.9805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9815    4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    3.3680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0326    2.1192    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4035    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    3.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    3.9429    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
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
  1 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  1  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (171)
3423

>  <Formula> (171)
C17H23NO4

>  <MolWeight> (171)
305.36882

>  <Cat> (171)
S5705

>  <Name> (171)
Raceanisodamine

>  <Synonyms> (171)
7¦Â-Hydroxyhyoscyamine

>  <Target> (171)
Others

>  <Form> (171)
free base

>  <CAS> (171)
17659-49-3

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

$$$$

csChFnd80/01162510122D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (172)
3489

>  <Formula> (172)
C15H8N2O2

>  <MolWeight> (172)
248.23622

>  <Cat> (172)
S5686

>  <Name> (172)
Tryptanthrin

>  <Synonyms> (172)
N/A

>  <Target> (172)
Immunology & Inflammation related

>  <Form> (172)
Free Base

>  <CAS> (172)
13220-57-0

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

$$$$

csChFnd80/01162510122D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4344    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    2.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    0.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    4.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (173)
3490

>  <Formula> (173)
C10H13N5

>  <MolWeight> (173)
203.24372

>  <Cat> (173)
S5690

>  <Name> (173)
Triacanthine

>  <Synonyms> (173)
N/A

>  <Target> (173)
Others

>  <Form> (173)
Free Base

>  <CAS> (173)
2365-40-4

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

$$$$

csChFnd80/01162510122D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    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
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (174)
3503

>  <Formula> (174)
C15H12I3NO4

>  <MolWeight> (174)
650.97349

>  <Cat> (174)
S5726

>  <Name> (174)
Triiodothyronine

>  <Synonyms> (174)
T3, Liothyronine, 3,3',5-Triiodo-L-thyronine

>  <Target> (174)
THR

>  <Form> (174)
Free Base

>  <CAS> (174)
6893-02-3

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

$$$$

csChFnd80/01162510122D

 39 41  0  0  0  0  0  0  0  0999 V2000
    7.4118    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    5.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    6.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    6.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3188    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    5.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7163    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0520    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5297    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4170    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9771    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    3.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    5.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3497    1.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748    2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5725    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9451    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8702    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3925    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (175)
3549

>  <Formula> (175)
C31H44N2O5S

>  <MolWeight> (175)
556.75646

>  <Cat> (175)
S5787

>  <Name> (175)
Dronedarone

>  <Synonyms> (175)
SR33589

>  <Target> (175)
Adrenergic Receptor

>  <Form> (175)
Free Base

>  <CAS> (175)
141626-36-0

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

$$$$

csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1595    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (176)
3582

>  <Formula> (176)
C5H5NO2

>  <MolWeight> (176)
111.0987

>  <Cat> (176)
S5832

>  <Name> (176)
Pyrrole-2-carboxylic acid

>  <Synonyms> (176)
2-Pyrrolecarboxylic acid

>  <Target> (176)
Others

>  <Form> (176)
Free Base

>  <CAS> (176)
634-97-9

>  <URL> (176)
http://www.selleckchem.com/products/pyrrole-2-carboxylic-acid.html

$$$$

csChFnd80/01162510122D

 10 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (177)
3583

>  <Formula> (177)
C8H13NO

>  <MolWeight> (177)
139.19492

>  <Cat> (177)
S5687

>  <Name> (177)
Tropinone

>  <Synonyms> (177)
3-Tropinone

>  <Target> (177)
Others

>  <Form> (177)
free base

>  <CAS> (177)
532-24-1

>  <URL> (177)
https://www.selleckchem.com/products/tropinone.html

$$$$

csChFnd80/01162510122D

 76 80  0  0  0  0  0  0  0  0999 V2000
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 63 75  1  6  0  0  0
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M  END
>  <Mol_ID> (178)
3597

>  <Formula> (178)
C46H68N4O19S

>  <MolWeight> (178)
1013.11252

>  <Cat> (178)
S6172

>  <Name> (178)
Brucine sulfate heptahydrate

>  <Synonyms> (178)
N/A

>  <Target> (178)
GlyR

>  <Form> (178)
heptahydrate

>  <CAS> (178)
60583-39-3

>  <URL> (178)
http://www.selleck.cn/products/brucine-sulfate-heptahydrate.html

$$$$

csChFnd80/01162510122D

 11 10  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
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (179)
3602

>  <Formula> (179)
C7H13NO3

>  <MolWeight> (179)
159.18302

>  <Cat> (179)
S6181

>  <Name> (179)
N-Isovaleroylglycine

>  <Synonyms> (179)
N/A

>  <Target> (179)
Others

>  <Form> (179)
free base

>  <CAS> (179)
16284-60-9

>  <URL> (179)
http://www.selleck.cn/products/n-Isovaleroylglycine.html

$$$$

csChFnd80/01162510122D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (180)
3607

>  <Formula> (180)
C7H16N2O

>  <MolWeight> (180)
144.21474

>  <Cat> (180)
S6187

>  <Name> (180)
N-(5-Aminopentyl)acetamide

>  <Synonyms> (180)
Monoacetylcadaverine, N-Acetylcadaverine

>  <Target> (180)
Others

>  <Form> (180)
free base

>  <CAS> (180)
32343-73-0

>  <URL> (180)
http://www.selleck.cn/products/n-aminopentyl-acetamide.html

$$$$

csChFnd80/01162510122D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (181)
3636

>  <Formula> (181)
C2H5NO

>  <MolWeight> (181)
59.0672

>  <Cat> (181)
S6011

>  <Name> (181)
Acetamide

>  <Synonyms> (181)
ethanamide, Acetic acid amide

>  <Target> (181)
Others

>  <Form> (181)
free base

>  <CAS> (181)
60-35-5

>  <URL> (181)
http://www.selleck.cn/products/acetamide.html

$$$$

csChFnd80/01162510122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (182)
3718

>  <Formula> (182)
C5H9NO4

>  <MolWeight> (182)
147.12926

>  <Cat> (182)
S6144

>  <Name> (182)
O-Acetylserine

>  <Synonyms> (182)
N/A

>  <Target> (182)
Others

>  <Form> (182)
free base

>  <CAS> (182)
5147-00-2

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

$$$$

csChFnd80/01162510122D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.4509   11.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5148   12.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8205   11.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    9.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146    8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450    8.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    6.6607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1058    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1507    7.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0633    2.7985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2761    3.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6073    3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    5.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    4.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0650    5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    6.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 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
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 18 30  1  1  0  0  0
 14 31  1  6  0  0  0
  9 23  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 16 32  1  1  0  0  0
 27 33  1  6  0  0  0
 20 34  1  6  0  0  0
 23 35  1  6  0  0  0
 24 36  1  1  0  0  0
 19 37  1  1  0  0  0
M  END
>  <Mol_ID> (183)
3719

>  <Formula> (183)
C26H43NO5

>  <MolWeight> (183)
449.62332

>  <Cat> (183)
S6146

>  <Name> (183)
Glycoursodeoxycholic acid

>  <Synonyms> (183)
Ursodeoxycholyl Glycine, Glycine ursodeoxycholic acid

>  <Target> (183)
Others

>  <Form> (183)
free base

>  <CAS> (183)
64480-66-6

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

$$$$

csChFnd80/01162510122D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1795    2.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3905    3.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    1.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8994    3.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    5.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.2802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0785    0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.4911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5985    5.7719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736    5.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0233    5.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (184)
3725

>  <Formula> (184)
C10H14N2O6

>  <MolWeight> (184)
258.22796

>  <Cat> (184)
S6156

>  <Name> (184)
5-Methyluridine

>  <Synonyms> (184)
Ribothymidine, Ribosylthymine, Thymine riboside

>  <Target> (184)
Others

>  <Form> (184)
free base

>  <CAS> (184)
1463-10-1

>  <URL> (184)
http://www.selleck.cn/products/5-methyluridine.html

$$$$

csChFnd80/01162510122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
M  END
>  <Mol_ID> (185)
3740

>  <Formula> (185)
C6H5NO3

>  <MolWeight> (185)
139.1088

>  <Cat> (185)
S6252

>  <Name> (185)
3-Hydroxypicolinic acid

>  <Synonyms> (185)
N/A

>  <Target> (185)
Others

>  <Form> (185)
free base

>  <CAS> (185)
874-24-8

>  <URL> (185)
http://www.selleck.cn/products/3-hydroxypicolinic-acid.html

$$$$

csChFnd80/01162510122D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    4.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0086    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    5.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    3.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    5.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    6.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (186)
3741

>  <Formula> (186)
C11H12N2O2

>  <MolWeight> (186)
204.22518

>  <Cat> (186)
S6253

>  <Name> (186)
H-D-Trp-OH

>  <Synonyms> (186)
D-Tryptophan

>  <Target> (186)
Others

>  <Form> (186)
free base

>  <CAS> (186)
153-94-6

>  <URL> (186)
http://www.selleck.cn/products/h-d-trp-oh.html

$$$$

csChFnd80/01162510122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (187)
3746

>  <Formula> (187)
C5H8N2O5

>  <MolWeight> (187)
176.12742

>  <Cat> (187)
S6259

>  <Name> (187)
Ureidosuccinic acid

>  <Synonyms> (187)
Carbamoyl aspartic acid

>  <Target> (187)
Others

>  <Form> (187)
free base

>  <CAS> (187)
923-37-5

>  <URL> (187)
http://www.selleck.cn/products/ureidosuccinic-acid.html

$$$$

csChFnd80/01162510122D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (188)
3787

>  <Formula> (188)
C11H13NO4

>  <MolWeight> (188)
223.22522

>  <Cat> (188)
S6316

>  <Name> (188)
N-Acetyl-L-tyrosine

>  <Synonyms> (188)
N/A

>  <Target> (188)
Others

>  <Form> (188)
free base

>  <CAS> (188)
537-55-3

>  <URL> (188)
http://www.selleck.cn/products/n-acetyl-l-tyrosine.html

$$$$

csChFnd80/01162510122D

 46 48  0  0  0  0  0  0  0  0999 V2000
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 25 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  6  0  0  0
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M  END
>  <Mol_ID> (189)
3807

>  <Formula> (189)
C21H27N7Na2O14P2

>  <MolWeight> (189)
709.404642

>  <Cat> (189)
S6349

>  <Name> (189)
NADH Disodium Salt Hydrate

>  <Synonyms> (189)
N/A

>  <Target> (189)
Others

>  <Form> (189)
hydrate

>  <CAS> (189)
606-68-8

>  <URL> (189)
http://www.selleck.cn/products/nadh-disodium-salt-hydrate.html

$$$$

csChFnd80/01162510122D

 15 14  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (190)
3808

>  <Formula> (190)
C8H16N4O3

>  <MolWeight> (190)
216.23764

>  <Cat> (190)
S6354

>  <Name> (190)
Ac-Arg-OH

>  <Synonyms> (190)
N-Acetyl-L-arginine

>  <Target> (190)
Others

>  <Form> (190)
free base

>  <CAS> (190)
155-84-0

>  <URL> (190)
http://www.selleck.cn/products/ac-arg-oh.html

$$$$

csChFnd80/01162510122D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (191)
3814

>  <Formula> (191)
C16H24N2O4

>  <MolWeight> (191)
308.37276

>  <Cat> (191)
S1591

>  <Name> (191)
Bestatin (NK421)

>  <Synonyms> (191)
Ubenimex,NK421

>  <Target> (191)
Immunology & Inflammation related

>  <Form> (191)
Free Base

>  <CAS> (191)
58970-76-6

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

$$$$

csChFnd80/01162510122D

 11  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (192)
3816

>  <Formula> (192)
C7H16ClNO2

>  <MolWeight> (192)
181.66044

>  <Cat> (192)
S1805

>  <Name> (192)
Acetylcholine Chloride

>  <Synonyms> (192)
ACh chloride

>  <Target> (192)
AChR

>  <Form> (192)
Chloride

>  <CAS> (192)
60-31-1

>  <URL> (192)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/01162510122D

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   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (193)
3821

>  <Formula> (193)
C19H17N3O

>  <MolWeight> (193)
303.35778

>  <Cat> (193)
S2382

>  <Name> (193)
Evodiamine

>  <Synonyms> (193)
Isoevodiamine

>  <Target> (193)
NF-¦ÊB

>  <Form> (193)
Free Base

>  <CAS> (193)
518-17-2

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

$$$$

csChFnd80/01162510122D

 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
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    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
    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
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.5562   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    8.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4059    9.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   11.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   12.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  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
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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> (194)
3823

>  <Formula> (194)
C38H42N2O6

>  <MolWeight> (194)
622.74988

>  <Cat> (194)
S2403

>  <Name> (194)
Tetrandrine (NSC-77037)

>  <Synonyms> (194)
Fanchinine, d-Tetrandrine

>  <Target> (194)
Calcium Channel

>  <Form> (194)
Free Base

>  <CAS> (194)
518-34-3

>  <URL> (194)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/01162510122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (195)
4005

>  <Formula> (195)
C5H11NO2S

>  <MolWeight> (195)
149.21134

>  <Cat> (195)
S1853

>  <Name> (195)
Penicillamine

>  <Synonyms> (195)
Dimethyl Cysteine

>  <Target> (195)
Others

>  <Form> (195)
free base

>  <CAS> (195)
52-67-5

>  <URL> (195)
http://selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
D-glutamine.cdx
csChFnd80/01162510122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (196)
4032

>  <Formula> (196)
C5H10N2O3

>  <MolWeight> (196)
146.1445

>  <Cat> (196)
S1893

>  <Name> (196)
D-glutamine

>  <Synonyms> (196)
N/A

>  <Target> (196)
GluR

>  <Form> (196)
free base

>  <CAS> (196)
5959-95-5

>  <URL> (196)
http://selleckchem.com/products/D-glutamine.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/01162510122D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (197)
4035

>  <Formula> (197)
C17H22BrNO3

>  <MolWeight> (197)
368.26548

>  <Cat> (197)
S1339

>  <Name> (197)
Galanthamine HBr

>  <Synonyms> (197)
N/A

>  <Target> (197)
AChR,ADC Cytotoxin

>  <Form> (197)
Hydrobromide

>  <CAS> (197)
1953-04-4

>  <URL> (197)
http://selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Varenicline tartrate.cdx
csChFnd80/01162510122D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (198)
4039

>  <Formula> (198)
C17H19N3O6

>  <MolWeight> (198)
361.34926

>  <Cat> (198)
S1440

>  <Name> (198)
Varenicline Tartrate (CP 526555-18)

>  <Synonyms> (198)
Chantix, Champix,CP 526555-18

>  <Target> (198)
AChR

>  <Form> (198)
Tartrate

>  <CAS> (198)
375815-87-5

>  <URL> (198)
http://selleckchem.com/products/Varenicline-tartrate.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/01162510122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (199)
4047

>  <Formula> (199)
C5H10N2O3

>  <MolWeight> (199)
146.1445

>  <Cat> (199)
S1749

>  <Name> (199)
L-Glutamine

>  <Synonyms> (199)
N/A

>  <Target> (199)
Others

>  <Form> (199)
free base

>  <CAS> (199)
56-85-9

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

$$$$
Tranexamic acid.cdx
csChFnd80/01162510122D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   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
  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  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (200)
4048

>  <Formula> (200)
C8H15NO2

>  <MolWeight> (200)
157.2102

>  <Cat> (200)
S1875

>  <Name> (200)
Tranexamic Acid

>  <Synonyms> (200)
Transamin

>  <Target> (200)
Others

>  <Form> (200)
free base

>  <CAS> (200)
1197-18-8

>  <URL> (200)
http://selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
Halofuginone.cdx
csChFnd80/01162510122D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (201)
4109

>  <Formula> (201)
C16H17BrClN3O3

>  <MolWeight> (201)
414.68148

>  <Cat> (201)
S8144

>  <Name> (201)
Halofuginone

>  <Synonyms> (201)
RU-19110

>  <Target> (201)
DNA/RNA Synthesis,TGF-beta/Smad

>  <Form> (201)
free base

>  <CAS> (201)
55837-20-2

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

$$$$
Tubercidin.cdx
csChFnd80/01162510122D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (202)
4135

>  <Formula> (202)
C11H14N4O4

>  <MolWeight> (202)
266.25326

>  <Cat> (202)
S8095

>  <Name> (202)
Tubercidin

>  <Synonyms> (202)
7-deaza-adenosine

>  <Target> (202)
DNA/RNA Synthesis,Fungal

>  <Form> (202)
free base

>  <CAS> (202)
69-33-0

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

$$$$
Polymyxin B sulphate.cdx
csChFnd80/01162510122D

 90 90  0  0  0  0  0  0  0  0999 V2000
   24.8282   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8182   12.5355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.2182   12.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081   11.5455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.5981   10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    9.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5880    8.1656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.5880    6.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4282   11.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   10.5556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.2843   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8943   12.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   16.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521   13.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   12.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   14.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3502   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9338   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8870   11.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8770    8.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9838    7.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2727    8.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7962    6.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    5.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    4.3757    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.9504    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081    3.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3127    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6650    2.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2182    2.3958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.8182    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521    1.1068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.9028    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7860    5.9505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.7860    7.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    5.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    5.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    5.2505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   16.9446    1.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7759    8.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4970    7.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1127   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0732   10.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7476   10.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   14.2435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6240   14.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240   14.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   15.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   12.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  3 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  6 25  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 29  2  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 67 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 77 80  1  0  0  0  0
 48 81  1  0  0  0  0
 48 82  2  0  0  0  0
 81 11  1  0  0  0  0
 11 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 89  2  0  0  0  0
 86 90  2  0  0  0  0
M  END
>  <Mol_ID> (203)
4146

>  <Formula> (203)
C56H100N16O17S

>  <MolWeight> (203)
1301.5552

>  <Cat> (203)
S1395

>  <Name> (203)
Polymyxin B sulphate

>  <Synonyms> (203)
Aerosporin, PMB, Poly-RX

>  <Target> (203)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (203)
sulfate

>  <CAS> (203)
1405-20-5, 4135-11-9 (free base)

>  <URL> (203)
http://selleckchem.com/products/Polymyxin-B-sulphate.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/01162510122D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (204)
4390

>  <Formula> (204)
C8H6N2O

>  <MolWeight> (204)
146.14604

>  <Cat> (204)
S9360

>  <Name> (204)
4-Hydroxyquinazoline

>  <Synonyms> (204)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (204)
PARP

>  <Form> (204)
free base

>  <CAS> (204)
491-36-1

>  <URL> (204)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/01162510122D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (205)
4394

>  <Formula> (205)
C10H14N5O7P

>  <MolWeight> (205)
347.221221

>  <Cat> (205)
S9366

>  <Name> (205)
5'-Adenylic acid

>  <Synonyms> (205)
AMP, Adenosine monophosphate

>  <Target> (205)
Others

>  <Form> (205)
free base

>  <CAS> (205)
61-19-8

>  <URL> (205)
https://www.selleckchem.com/products/5-adenylic-acid.html

$$$$
S9368 ADP.cdx
csChFnd80/01162510122D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.0319    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4842    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2860    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    0.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8779    4.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8639    1.1573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    0.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    4.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    4.7938    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.9755    6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    7.1725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    8.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    8.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  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  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (206)
4395

>  <Formula> (206)
C10H15N5O10P2

>  <MolWeight> (206)
427.201122

>  <Cat> (206)
S9368

>  <Name> (206)
ADP

>  <Synonyms> (206)
Adenosine diphosphate, adenosine pyrophosphate, Adenosine 5'-diphosphate

>  <Target> (206)
Others

>  <Form> (206)
free base

>  <CAS> (206)
58-64-0

>  <URL> (206)
https://www.selleckchem.com/products/adp.html

$$$$
S9369 Xanthosine Dihydrate.cdx
csChFnd80/01162510122D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5383    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    4.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    3.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2611    5.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    5.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    4.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9702    2.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    3.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326    1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    3.1554    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
  5  2  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (207)
4396

>  <Formula> (207)
C10H12N4O6

>  <MolWeight> (207)
284.22548

>  <Cat> (207)
S9369

>  <Name> (207)
Xanthosine

>  <Synonyms> (207)
Xanthine riboside

>  <Target> (207)
Others

>  <Form> (207)
free base

>  <CAS> (207)
146-80-5

>  <URL> (207)
https://www.selleckchem.com/products/xanthosine.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/01162510122D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (208)
4399

>  <Formula> (208)
C15H24N2O2

>  <MolWeight> (208)
264.36326

>  <Cat> (208)
S9384

>  <Name> (208)
Sophocarpine Monohydrate

>  <Target> (208)
Immunology & Inflammation related

>  <Form> (208)
free base

>  <CAS> (208)
145572-44-7

>  <URL> (208)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9393 (4S)-4-Hydroxy-L-isoleucine.cdx
csChFnd80/01162510122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (209)
4402

>  <Formula> (209)
C6H13NO3

>  <MolWeight> (209)
147.17232

>  <Cat> (209)
S9393

>  <Name> (209)
(4S)-4-Hydroxy-L-isoleucine

>  <Target> (209)
Others

>  <Form> (209)
free base

>  <CAS> (209)
55399-93-4

>  <URL> (209)
https://www.selleckchem.com/products/4s-4-hydroxy-l-isoleucine.html

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/01162510122D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  2  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    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 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
M  END
>  <Mol_ID> (210)
4403

>  <Formula> (210)
C16H15NO4

>  <MolWeight> (210)
285.2946

>  <Cat> (210)
S9395

>  <Name> (210)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Synonyms> (210)
taxol side chain

>  <Target> (210)
Others

>  <Form> (210)
free base

>  <CAS> (210)
132201-33-3

>  <URL> (210)
https://www.selleckchem.com/products/n-benzoyl-2r-3s-3-phenylisoserine.html

$$$$
S9398 Crassicauline A.cdx
csChFnd80/01162510122D

 46 52  0  0  0  0  0  0  0  0999 V2000
    0.7798    6.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    3.8204    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0593    6.5197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1826    6.8327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5520    5.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    7.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    7.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    3.3509    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8744    4.2967    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1092    5.6534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3205    6.3363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8134    3.2628    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5934    5.8180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9871    4.4898    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3330    4.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3099    5.1567    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9086    6.5005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5610    6.8260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4983    3.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8993    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102    6.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    4.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893    8.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    8.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733    7.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    9.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   11.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435   12.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   12.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   11.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264   10.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9043    9.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045    2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8559    2.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    0.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   13.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   13.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13  4  1  0  0  0  0
 17 22  1  0  0  0  0
  4 10  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 11  1  0  0  0  0
 20 25  1  0  0  0  0
 14 25  1  0  0  0  0
 13  5  1  0  0  0  0
 21 26  1  0  0  0  0
  1  2  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 20 28  1  0  0  0  0
  5  6  1  0  0  0  0
 26 29  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
  1  4  1  0  0  0  0
 30 31  2  0  0  0  0
 12 15  1  0  0  0  0
 31 32  1  0  0  0  0
 14 16  1  0  0  0  0
 32 33  2  0  0  0  0
 15 11  1  0  0  0  0
 33 34  1  0  0  0  0
 11 17  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 16 17  1  0  0  0  0
 29 36  2  0  0  0  0
  3 37  1  0  0  0  0
  3  7  1  0  0  0  0
 37 38  1  0  0  0  0
  6  7  1  0  0  0  0
 38 39  1  0  0  0  0
  2  3  1  0  0  0  0
 15 40  1  0  0  0  0
  6  8  1  0  0  0  0
 40 41  1  0  0  0  0
  3 12  1  0  0  0  0
 22 42  1  0  0  0  0
  8  9  1  0  0  0  0
 42 43  1  0  0  0  0
 16 21  1  0  0  0  0
 42 44  2  0  0  0  0
 17 18  1  0  0  0  0
 33 45  1  0  0  0  0
 18 19  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (211)
4405

>  <Formula> (211)
C35H49NO10

>  <MolWeight> (211)
643.76426

>  <Cat> (211)
S9398

>  <Name> (211)
Crassicauline A

>  <Target> (211)
Others

>  <Form> (211)
free base

>  <CAS> (211)
79592-91-9

>  <URL> (211)
https://www.selleckchem.com/products/crassicauline-a.html

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/01162510122D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5790    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    4.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2095    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803    3.0297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2803    4.2445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2837    4.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    4.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    4.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5163    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368    4.5427    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
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 14 28  1  6  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Mol_ID> (212)
4407

>  <Formula> (212)
C22H28N2O4

>  <MolWeight> (212)
384.46872

>  <Cat> (212)
S9400

>  <Name> (212)
Rhynchophylline

>  <Synonyms> (212)
Mitrinermine

>  <Target> (212)
Calcium Channel

>  <Form> (212)
free base

>  <CAS> (212)
76-66-4

>  <URL> (212)
https://www.selleckchem.com/products/rhynchophylline.html

$$$$
S9411 Liensinine.cdx
csChFnd80/01162510122D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2646    9.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4738   10.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738   11.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8406   12.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   11.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   10.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   12.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   11.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9001    6.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1127    5.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
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 16 17  1  0  0  0  0
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 12 17  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
  8 21  1  6  0  0  0
  7 15  1  0  0  0  0
  2  7  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 34 39  2  0  0  0  0
 31 40  1  0  0  0  0
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  1 45  1  0  0  0  0
M  END
>  <Mol_ID> (213)
4418

>  <Formula> (213)
C37H42N2O6

>  <MolWeight> (213)
610.73918

>  <Cat> (213)
S9411

>  <Name> (213)
Liensinine

>  <Target> (213)
Immunology & Inflammation related

>  <Form> (213)
free base

>  <CAS> (213)
2586-96-1

>  <URL> (213)
https://www.selleckchem.com/products/liensinine.html

$$$$
S9420 Sinoacutine.cdx
csChFnd80/01162510122D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.2542    4.1941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7139    5.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7968    4.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6743    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7139    8.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542    6.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779    6.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7968    2.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3016    4.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8443    2.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    0.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    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  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 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
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (214)
4425

>  <Formula> (214)
C19H21NO4

>  <MolWeight> (214)
327.37434

>  <Cat> (214)
S9420

>  <Name> (214)
Sinoacutine

>  <Synonyms> (214)
Salutaridine

>  <Target> (214)
Others

>  <Form> (214)
free base

>  <CAS> (214)
4090-18-0

>  <URL> (214)
https://www.selleckchem.com/products/sinoacutine.html

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/01162510122D

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.6314   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    9.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    9.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   11.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    8.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6314    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175    4.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    2.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6314    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2692    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    2.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    7.8148    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    6.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    9.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4656    7.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 15  1  0  0  0  0
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 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
  8 36  1  0  0  0  0
 31 37  1  0  0  0  0
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 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  2  0  0  0  0
 46 50  1  0  0  0  0
  3  4  2  0  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
 51 52  2  0  0  0  0
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 51 55  1  0  0  0  0
M  END
>  <Mol_ID> (215)
4429

>  <Formula> (215)
C37H44Cl2N2O14

>  <MolWeight> (215)
811.65626

>  <Cat> (215)
S9424

>  <Name> (215)
Liensinine diperchlorate

>  <Target> (215)
Autophagy,Mitophagy

>  <Form> (215)
free base

>  <CAS> (215)
5088-90-4

>  <URL> (215)
https://www.selleckchem.com/products/liensinine-diperchlorate.html

$$$$
S9427 Tabersonine.cdx
csChFnd80/01162510122D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    5.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7963    6.6604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5423    4.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    5.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    7.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    5.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7797    8.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    3.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    6.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    8.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2123    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1114    3.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  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
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  2 26  1  6  0  0  0
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  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
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  7 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
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 18 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (216)
4431

>  <Formula> (216)
C21H24N2O2

>  <MolWeight> (216)
336.42746

>  <Cat> (216)
S9427

>  <Name> (216)
Tabersonine

>  <Target> (216)
Immunology & Inflammation related

>  <Form> (216)
free base

>  <CAS> (216)
4429-63-4

>  <URL> (216)
https://www.selleckchem.com/products/tabersonine.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/01162510122D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2697    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4266    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    8.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (217)
4434

>  <Formula> (217)
C22H24NO4+

>  <MolWeight> (217)
366.43026

>  <Cat> (217)
S9431

>  <Name> (217)
Dehydrocorydalin

>  <Target> (217)
Immunology & Inflammation related

>  <Form> (217)
free base

>  <CAS> (217)
30045-16-0

>  <URL> (217)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/01162510122D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.7229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    2.2150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4046    1.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9723    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    4.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357    3.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    5.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    7.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4323    7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    5.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <Mol_ID> (218)
4487

>  <Formula> (218)
C10H13N5O4

>  <MolWeight> (218)
267.24132

>  <Cat> (218)
S9007

>  <Name> (218)
2'-Deoxyguanosine monohydrate

>  <Synonyms> (218)
2'-Deoxy-D-guanosine

>  <Target> (218)
Others

>  <Form> (218)
free base

>  <CAS> (218)
961-07-9

>  <URL> (218)
https://www.selleckchem.com/products/2-deoxyguanosine-monohydrate.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/01162510122D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.6971    2.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3382    1.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    4.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3807    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6497    8.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4824    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0267   11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    9.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  6  0  0  0
  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (219)
4488

>  <Formula> (219)
C29H39NO9

>  <MolWeight> (219)
545.62126

>  <Cat> (219)
S9015

>  <Name> (219)
Homoharringtonine (CGX-635)

>  <Synonyms> (219)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (219)
STAT

>  <CAS> (219)
26833-87-4

>  <URL> (219)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9050 Boldine.cdx
csChFnd80/01162510122D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.1000    0.0000 C   0  0  2  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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 25  1  6  0  0  0
  4  9  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (220)
4501

>  <Formula> (220)
C19H21NO4

>  <MolWeight> (220)
327.37434

>  <Cat> (220)
S9050

>  <Name> (220)
Boldine

>  <Synonyms> (220)
1, 10-Dimethoxy-2, 9-dihydroxyaporphine; ex Peumus boldus

>  <Target> (220)
Adrenergic Receptor

>  <Form> (220)
free base

>  <CAS> (220)
476-70-0

>  <URL> (220)
https://www.selleckchem.com/products/boldine.html

$$$$
S9056 Tuberostemonine.cdx
csChFnd80/01162510122D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2305    7.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    5.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6472    5.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4356    5.0916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    3.7063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8482    5.0804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2527    3.6452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2717    5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    2.9946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8292    3.6780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2943    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7445    3.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5650    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4574    4.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
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  4  5  1  0  0  0  0
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  5 20  1  1  0  0  0
  5  6  1  0  0  0  0
  6 21  1  1  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  6  0  0  0
  7 11  1  0  0  0  0
 12  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 33  1  6  0  0  0
 10 22  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 26  1  0  0  0  0
 26 34  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
M  END
>  <Mol_ID> (221)
4506

>  <Formula> (221)
C22H33NO4

>  <MolWeight> (221)
375.50172

>  <Cat> (221)
S9056

>  <Name> (221)
Tuberostemonine

>  <Synonyms> (221)
FT73792

>  <Target> (221)
Others

>  <Form> (221)
free base

>  <CAS> (221)
6879-01-2

>  <URL> (221)
https://www.selleckchem.com/products/tuberostemonine.html

$$$$
S9063 Harringtonine.cdx
csChFnd80/01162510122D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.8853    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5234    3.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6132    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061    3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    4.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8441    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4754    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    6.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4146    6.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7968    8.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  7 10  1  0  0  0  0
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  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  6  0  0  0
 25 26  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  1  0  0  0
M  END
>  <Mol_ID> (222)
4512

>  <Formula> (222)
C28H37NO9

>  <MolWeight> (222)
531.59468

>  <Cat> (222)
S9063

>  <Name> (222)
Harringtonine

>  <Synonyms> (222)
FH15975

>  <Target> (222)
Antiviral

>  <Form> (222)
free base

>  <CAS> (222)
26833-85-2

>  <URL> (222)
https://www.selleckchem.com/products/harringtonine.html

$$$$
S9065 Songorine.cdx
csChFnd80/01162510122D

 31 36  0  0  0  0  0  0  0  0999 V2000
    5.7259    4.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0935    3.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7831    4.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0302    5.0422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6629    6.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    5.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9607    5.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2330    5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    7.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    2.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8582    3.8746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5401    3.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6419    1.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    6.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    5.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6101    6.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    3.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  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  2  1  0  0  0  0
  3 10  1  0  0  0  0
  2  1  1  6  0  0  0
  9 11  1  6  0  0  0
  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  1  0  0  0  0
  2 15  1  0  0  0  0
 16 15  1  0  0  0  0
  3 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 16 18  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 15 25  1  1  0  0  0
 19 26  1  6  0  0  0
 23 27  1  1  0  0  0
 20 28  2  0  0  0  0
 10 29  1  0  0  0  0
 29  1  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
  6  1  1  0  0  0  0
  1 31  1  6  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (223)
4514

>  <Formula> (223)
C22H31NO3

>  <MolWeight> (223)
357.48644

>  <Cat> (223)
S9065

>  <Name> (223)
Songorine

>  <Synonyms> (223)
FS145273

>  <Target> (223)
ADC Cytotoxin,GABA Receptor

>  <Form> (223)
free base

>  <CAS> (223)
509-24-0

>  <URL> (223)
https://www.selleckchem.com/products/songorine.html

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/01162510122D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147    1.1009    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (224)
4517

>  <Formula> (224)
C20H20ClNO4

>  <MolWeight> (224)
373.8301

>  <Cat> (224)
S9069

>  <Name> (224)
Jatrorrhizine chloride

>  <Synonyms> (224)
Neprotine chloride, Yatrorhizine chloride

>  <Target> (224)
AChR

>  <CAS> (224)
6681-15-8

>  <URL> (224)
https://www.selleckchem.com/products/jatrorrhizine-chloride.html

$$$$
S9078 Epigoitrin.cdx
csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.4213    0.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (225)
4525

>  <Formula> (225)
C5H7NOS

>  <MolWeight> (225)
129.18018

>  <Cat> (225)
S9078

>  <Name> (225)
Epigoitrin

>  <Synonyms> (225)
Goitrin, BA-51-090278

>  <Target> (225)
Antiviral

>  <Form> (225)
free base

>  <CAS> (225)
1072-93-1

>  <URL> (225)
https://www.selleckchem.com/products/epigoitrin.html

$$$$
S9085 Corynoline.cdx
csChFnd80/01162510122D

 28 33  0  0  0  0  0  0  0  0999 V2000
    9.4460    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    4.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    2.1251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7970    2.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8244    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    0.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6189    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    2.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6357    5.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    6.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7183    6.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    3.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 20  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
  8 12  1  0  0  0  0
  8 25  1  6  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 27  1  1  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 19 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 24 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (226)
4530

>  <Formula> (226)
C21H21NO5

>  <MolWeight> (226)
367.39514

>  <Cat> (226)
S9085

>  <Name> (226)
Corynoline

>  <Target> (226)
Immunology & Inflammation related

>  <Form> (226)
free base

>  <CAS> (226)
18797-79-0

>  <URL> (226)
https://www.selleckchem.com/products/corynoline.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/01162510122D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (227)
4531

>  <Formula> (227)
C18H29NO3

>  <MolWeight> (227)
307.42776

>  <Cat> (227)
S9086

>  <Name> (227)
Dihydrocapsaicin

>  <Synonyms> (227)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (227)
TRP Channel

>  <Form> (227)
free base

>  <CAS> (227)
19408-84-5

>  <URL> (227)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/01162510122D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2747    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 26  1  6  0  0  0
 10  4  1  0  0  0  0
  6  4  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  8  1  0  0  0  0
 16  6  1  0  0  0  0
 12  7  2  0  0  0  0
 15  7  1  0  0  0  0
 18  9  1  0  0  0  0
 11  9  2  0  0  0  0
 14 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 20 11  1  0  0  0  0
 13 15  1  0  0  0  0
 23 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (228)
4534

>  <Formula> (228)
C20H24NO4+

>  <MolWeight> (228)
342.40886

>  <Cat> (228)
S9089

>  <Name> (228)
Magnoflorine

>  <Synonyms> (228)
Escholin, Thalictrin

>  <Target> (228)
Tyrosinase

>  <Form> (228)
free base

>  <CAS> (228)
2141-09-5

>  <URL> (228)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9092 Norisoboldine.cdx
csChFnd80/01162510122D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.8494    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    3.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0882    4.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  3  2  0  0  0  0
 10  4  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
  5 24  1  6  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 16  6  1  0  0  0  0
 21  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13  8  2  0  0  0  0
 11  9  2  0  0  0  0
 17  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 20 13  1  0  0  0  0
 18 14  1  0  0  0  0
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 22 17  1  0  0  0  0
 18 21  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (229)
4537

>  <Formula> (229)
C18H19NO4

>  <MolWeight> (229)
313.34776

>  <Cat> (229)
S9092

>  <Name> (229)
Norisoboldine

>  <Synonyms> (229)
Laurelliptine

>  <Target> (229)
AhR

>  <Form> (229)
free base

>  <CAS> (229)
23599-69-1

>  <URL> (229)
https://www.selleckchem.com/products/norisoboldine.html

$$$$
S9141 Berbamine.cdx
csChFnd80/01162510122D

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 37 38  2  0  0  0  0
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M  END
>  <Mol_ID> (230)
4578

>  <Formula> (230)
C37H40N2O6

>  <MolWeight> (230)
608.7233

>  <Cat> (230)
S9141

>  <Name> (230)
Berbamine

>  <Synonyms> (230)
BA, BBM

>  <Target> (230)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (230)
free base

>  <CAS> (230)
478-61-5

>  <URL> (230)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9142 Sparteine.cdx
csChFnd80/01162510122D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    4.1993    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5970    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7881    1.4084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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  2  3  1  0  0  0  0
  2 21  1  6  0  0  0
M  END
>  <Mol_ID> (231)
4579

>  <Formula> (231)
C15H26N2

>  <MolWeight> (231)
234.38034

>  <Cat> (231)
S9142

>  <Name> (231)
Sparteine

>  <Target> (231)
Sodium Channel

>  <Form> (231)
free base

>  <CAS> (231)
492-08-0

>  <URL> (231)
https://www.selleckchem.com/products/sparteine.html

$$$$
S9148 Peiminine.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (232)
4582

>  <Formula> (232)
C27H43NO3

>  <MolWeight> (232)
429.63522

>  <Cat> (232)
S9148

>  <Name> (232)
Peiminine

>  <Synonyms> (232)
Verticinone, Zhebeinone, Raddeanine

>  <Target> (232)
Immunology & Inflammation related

>  <Form> (232)
free base

>  <CAS> (232)
18059-10-4

>  <URL> (232)
https://www.selleckchem.com/products/peiminine.html

$$$$
S9150 Daurisoline.cdx
csChFnd80/01162510122D

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   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  2  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
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    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
   18.1865    2.8000    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
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (233)
4584

>  <Formula> (233)
C37H42N2O6

>  <MolWeight> (233)
610.73918

>  <Cat> (233)
S9150

>  <Name> (233)
Daurisoline

>  <Target> (233)
Autophagy

>  <Form> (233)
free base

>  <CAS> (233)
70553-76-3

>  <URL> (233)
https://www.selleckchem.com/products/daurisoline.html

$$$$
S9152 Epiberberine.cdx
csChFnd80/01162510122D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 15 17  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  1 21  2  0  0  0  0
  2 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (234)
4586

>  <Formula> (234)
C20H18NO4+

>  <MolWeight> (234)
336.36122

>  <Cat> (234)
S9152

>  <Name> (234)
Epiberberine

>  <Target> (234)
Others

>  <Form> (234)
free base

>  <CAS> (234)
6873-09-2

>  <URL> (234)
https://www.selleckchem.com/products/epiberberine.html

$$$$
S9154 Chelidonine.cdx
csChFnd80/01162510122D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (235)
4588

>  <Formula> (235)
C20H19NO5

>  <MolWeight> (235)
353.36856

>  <Cat> (235)
S9154

>  <Name> (235)
Chelidonine

>  <Synonyms> (235)
Stylophorin, Helidonine

>  <Target> (235)
AChR

>  <Form> (235)
free base

>  <CAS> (235)
476-32-4

>  <URL> (235)
https://www.selleckchem.com/products/chelidonine.html

$$$$
S9172 Phellodendrine.cdx
csChFnd80/01162510122D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 17  1  1  0  0  0  0
 19  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  2 26  1  6  0  0  0
  9  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  6  2  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
 13  6  1  0  0  0  0
  7 18  1  0  0  0  0
 12  7  2  0  0  0  0
 10  9  1  0  0  0  0
 20 10  1  0  0  0  0
 15 10  2  0  0  0  0
 11 14  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 14 16  1  0  0  0  0
 21 14  1  0  0  0  0
 23 15  1  0  0  0  0
 22 16  1  0  0  0  0
 18 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (236)
4600

>  <Formula> (236)
C20H24NO4+

>  <MolWeight> (236)
342.40886

>  <Cat> (236)
S9172

>  <Name> (236)
Phellodendrine

>  <Target> (236)
Immunology & Inflammation related

>  <Form> (236)
free base

>  <CAS> (236)
6873-13-8

>  <URL> (236)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/01162510122D

 25 24  0  0  0  0  0  0  0  0999 V2000
   10.8975    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    4.9032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5348    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3033    4.3380    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (237)
4604

>  <Formula> (237)
C17H24N2O5S

>  <MolWeight> (237)
368.44786

>  <Cat> (237)
S9178

>  <Name> (237)
Sinapine thiocyanate

>  <Target> (237)
Others

>  <Form> (237)
free base

>  <CAS> (237)
7431-77-8

>  <URL> (237)
https://www.selleckchem.com/products/sinapine-thiocyanate.html

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/01162510122D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.7877    8.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3885    9.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    8.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    9.5262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1709   10.9095    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1568    8.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    9.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    6.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5225   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9699    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7486    9.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   11.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278    5.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    8.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8165    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    6.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  4  1  0  0  0  0
 11 14  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 14 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  1  8  1  1  0  0  0
  9  3  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 29  2  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 30  1  0  0  0  0
 36 29  1  0  0  0  0
  8 37  2  0  0  0  0
M  END
>  <Mol_ID> (238)
4605

>  <Formula> (238)
C25H30N2O8

>  <MolWeight> (238)
486.5143

>  <Cat> (238)
S9179

>  <Name> (238)
Catharanthine hemitartrate

>  <Target> (238)
AChR

>  <Form> (238)
free base

>  <CAS> (238)
4168-17-6

>  <URL> (238)
https://www.selleckchem.com/products/catharanthine-hemitartrate.html

$$$$
S9182 Crebanine.cdx
csChFnd80/01162510122D

 26 30  0  0  0  0  0  0  0  0999 V2000
    6.0836    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    6.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    2.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5242    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    7.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    2.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    6.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678    8.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    8.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    1.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  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
M  END
>  <Mol_ID> (239)
4608

>  <Formula> (239)
C20H21NO4

>  <MolWeight> (239)
339.38504

>  <Cat> (239)
S9182

>  <Name> (239)
Crebanine

>  <Target> (239)
Apoptosis related

>  <Form> (239)
free base

>  <CAS> (239)
25127-29-1

>  <URL> (239)
https://www.selleckchem.com/products/crebanine.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/01162510122D

 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
    5.8340    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    4.2102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2956    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7209    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    4.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1149    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    6.1886    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (240)
4611

>  <Formula> (240)
C21H18ClNO4

>  <MolWeight> (240)
383.82492

>  <Cat> (240)
S9185

>  <Name> (240)
Nitidine Chloride

>  <Target> (240)
Anti-infection

>  <Form> (240)
free base

>  <CAS> (240)
13063-04-2

>  <URL> (240)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9186 Liensinine perchlorate.cdx
csChFnd80/01162510122D

 50 54  0  0  0  0  0  0  0  0999 V2000
   14.6147    7.4842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2147    7.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6147    8.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0147    7.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6147    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 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
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   10.5000    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
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  1  2  0  0  0  0
  9  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
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M  END
>  <Mol_ID> (241)
4612

>  <Formula> (241)
C37H43ClN2O10

>  <MolWeight> (241)
711.19772

>  <Cat> (241)
S9186

>  <Name> (241)
Liensinine perchlorate

>  <Target> (241)
Others

>  <Form> (241)
free base

>  <CAS> (241)
2385-63-9

>  <URL> (241)
https://www.selleckchem.com/products/liensinine-perchlorate.html

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (242)
4613

>  <Formula> (242)
C20H24ClNO4

>  <MolWeight> (242)
377.86186

>  <Cat> (242)
S9188

>  <Name> (242)
Magnoflorine chloride

>  <Synonyms> (242)
Escholine chloride, Thalictrine chloride, Corytuberine methochloride

>  <Target> (242)
Others

>  <Form> (242)
free base

>  <CAS> (242)
6681-18-1

>  <URL> (242)
https://www.selleckchem.com/products/magnoflorinechloride.html

$$$$
S9200 Pneumocandin B0.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (243)
4620

>  <Formula> (243)
C50H80N8O17

>  <MolWeight> (243)
1065.2136

>  <Cat> (243)
S9200

>  <Name> (243)
Pneumocandin B0

>  <Synonyms> (243)
L-688786

>  <Target> (243)
Fungal

>  <Form> (243)
free base

>  <CAS> (243)
135575-42-7

>  <URL> (243)
https://www.selleckchem.com/products/pneumocandin-b0.html

$$$$
S9206 Hydroprotopine.cdx
csChFnd80/01162510122D

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    9.4286    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    6.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    4.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602    0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5766    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602    2.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14  8  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21  2  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (244)
4623

>  <Formula> (244)
C20H20NO5+

>  <MolWeight> (244)
354.3765

>  <Cat> (244)
S9206

>  <Name> (244)
Hydroprotopine

>  <Synonyms> (244)
W1171

>  <Target> (244)
Others

>  <Form> (244)
free base

>  <CAS> (244)
128397-41-1

>  <URL> (244)
https://www.selleckchem.com/products/hydroprotopine.html

$$$$
S9212 Melamine.cdx
csChFnd80/01162510122D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4160    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    4.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (245)
4625

>  <Formula> (245)
C3H6N6

>  <MolWeight> (245)
126.11994

>  <Cat> (245)
S9212

>  <Name> (245)
Melamine

>  <Synonyms> (245)
Cyanuramide, Cyanurotriamide

>  <Target> (245)
Others

>  <Form> (245)
free base

>  <CAS> (245)
108-78-1

>  <URL> (245)
https://www.selleckchem.com/products/melamine.html

$$$$
S9219 Huperzine B.cdx
csChFnd80/01162510122D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.6253    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    2.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    4.9054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4159    2.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4178    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2152    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    6.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    5.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
  9 15  1  1  0  0  0
  5  9  1  0  0  0  0
  8 16  1  1  0  0  0
  6  7  1  0  0  0  0
 10 17  1  1  0  0  0
  7  8  1  0  0  0  0
  3 18  2  0  0  0  0
  8 10  1  0  0  0  0
 16 19  2  0  0  0  0
 15 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (246)
4628

>  <Formula> (246)
C16H20N2O

>  <MolWeight> (246)
256.3428

>  <Cat> (246)
S9219

>  <Name> (246)
Huperzine B

>  <Target> (246)
AChR

>  <Form> (246)
free base

>  <CAS> (246)
103548-82-9

>  <URL> (246)
https://www.selleckchem.com/products/huperzine-b.html

$$$$
S9220 Stylopine hydrochloride.cdx
csChFnd80/01162510122D

 26 30  0  0  0  0  0  0  0  0999 V2000
   10.7605    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7605    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5834    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
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 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
  6 25  1  6  0  0  0
M  END
>  <Mol_ID> (247)
4629

>  <Formula> (247)
C19H18ClNO4

>  <MolWeight> (247)
359.80352

>  <Cat> (247)
S9220

>  <Name> (247)
Stylopine hydrochloride

>  <Synonyms> (247)
Tetrahydrocoptisine hydrochloride, Coptisine hydrochloride

>  <Target> (247)
Immunology & Inflammation related

>  <Form> (247)
free base

>  <CAS> (247)
96087-21-7

>  <URL> (247)
https://www.selleckchem.com/products/stylopine-hydrochloride.html

$$$$
S9223 Talatisamine.cdx
csChFnd80/01162510122D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.3835    5.8445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3835    4.6606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3835    7.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3796    6.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3329    6.4659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3329    4.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3501    3.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    4.2069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7459    5.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    6.3573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2218    7.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    5.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    7.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    5.2772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058    5.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    7.4522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3413    8.3399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7385    8.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    1.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4128    4.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    7.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413    7.7235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    8.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    3.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    7.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622    3.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    6.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    9.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  2 31  1  1  0  0  0
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  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  1  0  0  0
  5 12  1  0  0  0  0
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  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  6  0  0  0
  9 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  1  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  6  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
 20 35  1  1  0  0  0
 22 28  1  0  0  0  0
 23 27  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (248)
4632

>  <Formula> (248)
C24H39NO5

>  <MolWeight> (248)
421.57016

>  <Cat> (248)
S9223

>  <Name> (248)
Talatisamine

>  <Target> (248)
ADC Cytotoxin,Potassium Channel

>  <Form> (248)
free base

>  <CAS> (248)
20501-56-8

>  <URL> (248)
https://www.selleckchem.com/products/talatisamine.html

$$$$
S9233 Imperialine.cdx
csChFnd80/01162510122D

 39 44  0  0  0  0  0  0  0  0999 V2000
    1.2133    2.1041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2149    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.1016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    3.4988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1062    4.4344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4985    4.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3226    5.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546    6.6978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7955    6.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    7.8296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7428    7.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0107    9.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0951    9.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   10.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2654   11.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   11.6683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3066   12.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506   10.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7944    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9754    4.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    4.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    6.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    3.1024    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
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  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
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 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
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 18 19  1  0  0  0  0
 19 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
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 12 25  1  0  0  0  0
 25 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  2  0  0  0  0
 14 32  1  1  0  0  0
  1 33  1  1  0  0  0
  5 34  1  6  0  0  0
 29 35  1  6  0  0  0
  8 36  1  1  0  0  0
 30 37  1  1  0  0  0
 27 38  1  6  0  0  0
  9 39  1  6  0  0  0
M  END
>  <Mol_ID> (249)
4643

>  <Formula> (249)
C27H43NO3

>  <MolWeight> (249)
429.63522

>  <Cat> (249)
S9233

>  <Name> (249)
Imperialine

>  <Synonyms> (249)
Sipeimine, Kashmirine

>  <Target> (249)
ADC Cytotoxin

>  <Form> (249)
free base

>  <CAS> (249)
61825-98-7

>  <URL> (249)
https://www.selleckchem.com/products/imperialine.html

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/01162510122D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6410    4.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    6.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    6.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    7.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    6.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2499    6.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    5.5933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4799    4.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6202    1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4 20  2  0  0  0  0
  7  8  1  0  0  0  0
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 13 17  1  1  0  0  0
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 16 17  1  0  0  0  0
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  6  7  1  0  0  0  0
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  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  0  0  0  0
  1 18  1  0  0  0  0
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 19  5  2  0  0  0  0
 11 21  1  6  0  0  0
  5  2  1  0  0  0  0
 15 22  1  0  0  0  0
  9  6  1  0  0  0  0
 18 23  2  0  0  0  0
  9 12  1  0  0  0  0
 16 24  2  0  0  0  0
 10 14  1  0  0  0  0
 21 25  2  0  0  0  0
 13 11  1  0  0  0  0
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 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  6  0  0  0
M  END
>  <Mol_ID> (250)
4647

>  <Formula> (250)
C22H26N2O4

>  <MolWeight> (250)
382.45284

>  <Cat> (250)
S9239

>  <Name> (250)
Isocorynoxeine

>  <Synonyms> (250)
7-Isocorynoxeine

>  <Target> (250)
5-HT Receptor

>  <Form> (250)
free base

>  <CAS> (250)
51014-29-0

>  <URL> (250)
https://www.selleckchem.com/products/isocorynoxeine.html

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/01162510122D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2846    3.6106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5048    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    2.2110    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
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   10.9256    5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    7.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    3.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503    5.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2846    5.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  6  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  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
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 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (251)
4652

>  <Formula> (251)
C20H24ClNO4

>  <MolWeight> (251)
377.86186

>  <Cat> (251)
S9245

>  <Name> (251)
Phellodendrine chloride

>  <Target> (251)
Immunology & Inflammation related

>  <Form> (251)
free base

>  <CAS> (251)
104112-82-5

>  <URL> (251)
https://www.selleckchem.com/products/phellodendrine-chloride.html

$$$$
S9249 Securinine.cdx
csChFnd80/01162510122D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.4418    2.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3734    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    1.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4443    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    3.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3442    5.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
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  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
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  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
M  END
>  <Mol_ID> (252)
4654

>  <Formula> (252)
C13H15NO2

>  <MolWeight> (252)
217.2637

>  <Cat> (252)
S9249

>  <Name> (252)
Securinine

>  <Target> (252)
GABA Receptor

>  <Form> (252)
free base

>  <CAS> (252)
5610-40-2

>  <URL> (252)
https://www.selleckchem.com/products/securinine.html

$$$$
S9252 Corydaline.cdx
csChFnd80/01162510122D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.2934    4.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5050    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (253)
4657

>  <Formula> (253)
C22H27NO4

>  <MolWeight> (253)
369.45408

>  <Cat> (253)
S9252

>  <Name> (253)
Corydaline

>  <Target> (253)
AChR

>  <Form> (253)
free base

>  <CAS> (253)
518-69-4

>  <URL> (253)
https://www.selleckchem.com/products/corydaline.html

$$$$
S9253 Coixol.cdx
csChFnd80/01162510122D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (254)
4658

>  <Formula> (254)
C8H7NO3

>  <MolWeight> (254)
165.14608

>  <Cat> (254)
S9253

>  <Name> (254)
Coixol

>  <Synonyms> (254)
6-methoxybenzoxazolone, MBOA

>  <Target> (254)
Others

>  <Form> (254)
free base

>  <CAS> (254)
532-91-2

>  <URL> (254)
https://www.selleckchem.com/products/coixol.html

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/01162510122D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8516    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    2.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2854    4.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    6.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    6.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    1.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    5.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    5.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    7.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    0.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 22  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (255)
4662

>  <Formula> (255)
C20H23NO4

>  <MolWeight> (255)
341.40092

>  <Cat> (255)
S9258

>  <Name> (255)
(+)-Isocorynoline

>  <Target> (255)
5-HT Receptor

>  <Form> (255)
free base

>  <CAS> (255)
475-67-2

>  <URL> (255)
https://www.selleckchem.com/products/isocorynoline.html

$$$$
S9272 Koumine.cdx
csChFnd80/01162510122D

 24 29  0  0  0  0  0  0  0  0999 V2000
    6.0424    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2507    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4590    4.2003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4590    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2507    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    3.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8333    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2499    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    1.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 11 14  2  0  0  0  0
  2  3  1  0  0  0  0
  9 18  1  1  0  0  0
  7  2  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  5 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  2 21  1  6  0  0  0
 10  3  1  0  0  0  0
 21 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (256)
4669

>  <Formula> (256)
C20H22N2O

>  <MolWeight> (256)
306.40148

>  <Cat> (256)
S9272

>  <Name> (256)
Koumine

>  <Target> (256)
Immunology & Inflammation related

>  <Form> (256)
free base

>  <CAS> (256)
1358-76-5

>  <URL> (256)
https://www.selleckchem.com/products/koumine.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/01162510122D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    5.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7930    6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    7.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    2.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8307    4.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (257)
4671

>  <Formula> (257)
C10H13N5O5

>  <MolWeight> (257)
283.24072

>  <Cat> (257)
S9275

>  <Name> (257)
Isoguanosine

>  <Synonyms> (257)
Crotonoside

>  <Target> (257)
FLT3,HDAC

>  <Form> (257)
free base

>  <CAS> (257)
1818-71-9

>  <URL> (257)
https://www.selleckchem.com/products/isoguanosine.html

$$$$
S9281 Peimine.cdx
csChFnd80/01162510122D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.8370    4.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0272    3.4940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6279    3.4940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1425    5.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    4.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0272    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    2.1003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4375    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    5.7153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4646    4.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    1.3939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4375    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    6.8672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2603    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6986    8.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6039   10.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   11.7614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0120   11.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945   13.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
 10 36  1  6  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 19  1  0  0  0  0
 18 21  1  1  0  0  0
 19 22  1  0  0  0  0
 19 38  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  6  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (258)
4677

>  <Formula> (258)
C27H45NO3

>  <MolWeight> (258)
431.6511

>  <Cat> (258)
S9281

>  <Name> (258)
Peimine

>  <Synonyms> (258)
Verticine, Wanpeinine A

>  <Target> (258)
Immunology & Inflammation related

>  <Form> (258)
free base

>  <CAS> (258)
23496-41-5

>  <URL> (258)
https://www.selleckchem.com/products/peimine.html

$$$$
S9292 Dictamnine.cdx
csChFnd80/01162510122D

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M  END
>  <Mol_ID> (259)
4687

>  <Formula> (259)
C12H9NO2

>  <MolWeight> (259)
199.20536

>  <Cat> (259)
S9292

>  <Name> (259)
Dictamnine

>  <Target> (259)
Bacterial

>  <Form> (259)
free base

>  <CAS> (259)
484-29-7

>  <URL> (259)
https://www.selleckchem.com/products/dictamnine.html

$$$$
S9294 Gelsemine.cdx
csChFnd80/01162510122D

 28 33  0  0  0  0  0  0  0  0999 V2000
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 13 12  1  0  0  0  0
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 28 27  1  1  0  0  0
 12 28  1  1  0  0  0
M  END
>  <Mol_ID> (260)
4689

>  <Formula> (260)
C20H22N2O2

>  <MolWeight> (260)
322.40088

>  <Cat> (260)
S9294

>  <Name> (260)
Gelsemine

>  <Target> (260)
GlyR

>  <Form> (260)
free base

>  <CAS> (260)
509-15-9

>  <URL> (260)
https://www.selleckchem.com/products/gelsemine.html

$$$$
S9295 Dauricine.cdx
csChFnd80/01162510122D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (261)
4690

>  <Formula> (261)
C38H44N2O6

>  <MolWeight> (261)
624.76576

>  <Cat> (261)
S9295

>  <Name> (261)
Dauricine

>  <Target> (261)
NF-¦ÊB

>  <Form> (261)
free base

>  <CAS> (261)
524-17-4

>  <URL> (261)
https://www.selleckchem.com/products/dauricine.html

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/01162510122D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (262)
4699

>  <Formula> (262)
C22H28N2O4

>  <MolWeight> (262)
384.46872

>  <Cat> (262)
S9310

>  <Name> (262)
Isorhychophylline

>  <Synonyms> (262)
IsoRhy, 7-Isorhyncophylline

>  <Target> (262)
Autophagy

>  <Form> (262)
free base

>  <CAS> (262)
6859-01-4

>  <URL> (262)
https://www.selleckchem.com/products/isorhychophylline.html

$$$$
S9321 Topotecan.cdx
csChFnd80/01162510122D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   12.2252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8095    4.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8232    2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6252    4.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    1.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6655    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
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 25 26  1  0  0  0  0
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  6 24  1  0  0  0  0
  7 28  1  0  0  0  0
 19 29  1  6  0  0  0
 30 31  1  0  0  0  0
 19 30  1  1  0  0  0
M  END
>  <Mol_ID> (263)
4709

>  <Formula> (263)
C23H23N3O5

>  <MolWeight> (263)
421.44582

>  <Cat> (263)
S9321

>  <Name> (263)
Topotecan

>  <Synonyms> (263)
NSC609699,Nogitecan,SKFS 104864A

>  <Target> (263)
Topoisomerase

>  <Form> (263)
free base

>  <CAS> (263)
123948-87-8

>  <URL> (263)
https://www.selleckchem.com/products/topotecan.html

$$$$
S9326 Scopolamine.cdx
csChFnd80/01162510122D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.5551    3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    2.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3052    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7200    0.2160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4135    1.4323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8952    2.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1200    0.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516    1.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    3.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6203    1.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2063    5.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  8  1  1  0  0  0
  6  8  1  1  0  0  0
  4  9  1  1  0  0  0
  7  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
  2 10  1  6  0  0  0
  9 22  1  0  0  0  0
M  END
>  <Mol_ID> (264)
4712

>  <Formula> (264)
C17H21NO4

>  <MolWeight> (264)
303.35294

>  <Cat> (264)
S9326

>  <Name> (264)
Scopolamine

>  <Synonyms> (264)
Skopolamin

>  <Target> (264)
AChR

>  <Form> (264)
free base

>  <CAS> (264)
51-34-3

>  <URL> (264)
https://www.selleckchem.com/products/scopolamine.html

$$$$
S9046 Berberine.cdx
csChFnd80/01162510122D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
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 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (265)
4717

>  <Formula> (265)
C20H18NO4+

>  <MolWeight> (265)
336.36122

>  <Cat> (265)
S9046

>  <Name> (265)
Berberine

>  <Synonyms> (265)
Umbellatine

>  <Target> (265)
Bacterial

>  <Form> (265)
free base

>  <CAS> (265)
2086-83-1

>  <URL> (265)
https://www.selleckchem.com/products/berberine.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/01162510122D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0560    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    2.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7065    2.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  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
  6 10  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Mol_ID> (266)
4718

>  <Formula> (266)
C14H22ClN3O5

>  <MolWeight> (266)
347.79458

>  <Cat> (266)
S9047

>  <Name> (266)
Leonurine Hydrochloride

>  <Synonyms> (266)
SCM-198 HCl

>  <Target> (266)
Others

>  <Form> (266)
free base

>  <CAS> (266)
24735-18-0

>  <URL> (266)
https://www.selleckchem.com/products/leonurine-hydrochloride.html

$$$$
S9032 Sanguinarine.cdx
csChFnd80/01162510122D

 25 30  0  0  0  0  0  0  0  0999 V2000
    7.0042    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0044    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0042    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 18 22  1  0  0  0  0
 22 24  1  0  0  0  0
 21 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (267)
4722

>  <Formula> (267)
C20H14NO4+

>  <MolWeight> (267)
332.32946

>  <Cat> (267)
S9032

>  <Name> (267)
Sanguinarine

>  <Synonyms> (267)
Pseudochelerythrine, Sanguinarin, Sanguinarium

>  <Target> (267)
Immunology & Inflammation related

>  <Form> (267)
free base

>  <CAS> (267)
2447-54-3

>  <URL> (267)
https://www.selleckchem.com/products/sanguinarine.html

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/01162510122D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6814    2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8309    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (268)
4739

>  <Formula> (268)
C10H12N2O

>  <MolWeight> (268)
176.21508

>  <Cat> (268)
S9339

>  <Name> (268)
S-(-)-Cotinine

>  <Target> (268)
Others

>  <Form> (268)
free base

>  <CAS> (268)
486-56-6

>  <URL> (268)
https://www.selleckchem.com/products/s-cotinine.html

$$$$
S9351 2'-Deoxyadenosine monohydrate.cdx
csChFnd80/01162510122D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8967    5.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    6.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    5.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    7.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    7.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4641    1.7826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6531    7.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    9.3120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (269)
4743

>  <Formula> (269)
C10H15N5O4

>  <MolWeight> (269)
269.2572

>  <Cat> (269)
S9351

>  <Name> (269)
2'-Deoxyadenosine monohydrate

>  <Target> (269)
Others

>  <Form> (269)
free base

>  <CAS> (269)
16373-93-6

>  <URL> (269)
https://www.selleckchem.com/products/2-deoxyadenosine-monohydrate.html

$$$$
S9382 Thymine.cdx
csChFnd80/01162510122D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (270)
4756

>  <Formula> (270)
C5H6N2O2

>  <MolWeight> (270)
126.11334

>  <Cat> (270)
S9382

>  <Name> (270)
Thymine

>  <Synonyms> (270)
5-methyluracil

>  <Target> (270)
DNA/RNA Synthesis

>  <Form> (270)
free base

>  <CAS> (270)
65-71-4

>  <URL> (270)
https://www.selleckchem.com/products/thymine.html

$$$$

csChFnd80/01162510122D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5607    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    7.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    0.9913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3648    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    7.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9809    1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9451    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (271)
4772

>  <Formula> (271)
C17H11NO7

>  <MolWeight> (271)
341.27174

>  <Cat> (271)
S9193

>  <Name> (271)
Aristolochic acid A

>  <Synonyms> (271)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (271)
AP-1,NF-¦ÊB

>  <Form> (271)
Free Base

>  <CAS> (271)
313-67-7

>  <URL> (271)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/01162510122D

 48 53  0  0  0  0  0  0  0  0999 V2000
    2.3897    3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    5.2108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1873    5.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    1.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    4.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6118    6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    5.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    7.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9866    6.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    9.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287    8.8827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8271    3.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    1.4666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6403    1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    5.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670    7.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    7.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    8.5595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5671    9.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   10.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5943    6.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314    6.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1283    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7465    7.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677    8.6523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0936    7.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0936    9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7465    9.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077   10.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   11.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044    5.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663    7.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599    5.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    4.7660    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143    9.6769    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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  1  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 19  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  2  0  0  0  0
  5 28  1  6  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 21  1  0  0  0  0
 21 33  1  1  0  0  0
 29 34  2  0  0  0  0
 30 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 31  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 38  1  0  0  0  0
 33 42  1  0  0  0  0
 33 43  1  0  0  0  0
 36 44  2  0  0  0  0
 38 45  1  1  0  0  0
 35 46  1  1  0  0  0
 35 47  1  6  0  0  0
 31 48  1  6  0  0  0
A   47
R
M  END
>  <Mol_ID> (272)
4785

>  <Formula> (272)
C29H38N5O8RS

>  <MolWeight> (272)
616.70572

>  <Cat> (272)
S9458

>  <Name> (272)
Ergoloid Mesylates

>  <Synonyms> (272)
N/A

>  <Target> (272)
Dopamine receptor, Serotonin receptor & Adrenergic receptor

>  <Form> (272)
Mesylates

>  <CAS> (272)
8067-24-1

>  <URL> (272)
N/A

$$$$

csChFnd80/01162510122D

 38 43  0  0  0  0  0  0  0  0999 V2000
   10.3077    6.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6154    3.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1076    4.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9384    4.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3385    2.4616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9384    2.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3384    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5076    2.4155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5231    6.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1076    6.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    4.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5231    4.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6616    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    1.2155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1538    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3384    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077    8.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7078    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    5.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230    8.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4769    9.0924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7385    4.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769   10.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    1.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    5.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019    7.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135    5.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434    3.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391    5.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7103    1.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 19  1  1  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  0  0  0  0
 17  2  1  0  0  0  0
  2 22  1  1  0  0  0
  3 12  1  0  0  0  0
  3 33  1  6  0  0  0
  6  3  1  0  0  0  0
  4 11  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  1  0  0  0  0
  6  7  1  0  0  0  0
 14  6  1  0  0  0  0
  6 32  1  1  0  0  0
 16  7  1  0  0  0  0
 18  8  1  0  0  0  0
 13  8  1  0  0  0  0
 21  9  1  0  0  0  0
  9 31  1  6  0  0  0
 15  9  1  0  0  0  0
 13 10  1  0  0  0  0
 20 10  1  0  0  0  0
 13 28  1  6  0  0  0
 15 14  1  0  0  0  0
 15 23  1  1  0  0  0
 16 18  1  0  0  0  0
 24 17  1  0  0  0  0
 27 19  1  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 26 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  1  0  0  0
 27 30  1  1  0  0  0
 10 34  1  6  0  0  0
  8 35  1  1  0  0  0
  4 36  1  1  0  0  0
  5 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (273)
4797

>  <Formula> (273)
C27H45NO2

>  <MolWeight> (273)
415.6517

>  <Cat> (273)
S9475

>  <Name> (273)
Hupehenine

>  <Synonyms> (273)
N/A

>  <Target> (273)
AChR

>  <Form> (273)
Free Base

>  <CAS> (273)
98243-57-3

>  <URL> (273)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/01162510122D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0491    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    6.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2187    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    4.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    4.1934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4337    2.8012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6478    2.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8557    2.8141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8494    4.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2248    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    3.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    3.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    7.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    5.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    3.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  5  7  1  0  0  0  0
  8 12  1  6  0  0  0
  3  4  1  0  0  0  0
 10 13  1  6  0  0  0
  6  7  1  0  0  0  0
  8 14  1  1  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  1  0  0  0
  6  3  1  0  0  0  0
  3 16  1  6  0  0  0
 11 17  1  6  0  0  0
  1  2  1  0  0  0  0
  6 18  1  6  0  0  0
 11  1  1  0  0  0  0
  7 19  1  6  0  0  0
  4  5  1  0  0  0  0
  9 20  1  6  0  0  0
  6 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
 20 22  1  0  0  0  0
  8  9  1  0  0  0  0
  5 23  1  0  0  0  0
  9 10  1  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (274)
4798

>  <Formula> (274)
C16H25NO2

>  <MolWeight> (274)
263.3752

>  <Cat> (274)
S9476

>  <Name> (274)
Dendrobine

>  <Synonyms> (274)
N/A

>  <Target> (274)
Others

>  <Form> (274)
Free Base

>  <CAS> (274)
2115-91-5

>  <URL> (274)
https://www.selleckchem.com/products/dendrobine.html

$$$$

csChFnd80/01162510122D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (275)
4811

>  <Formula> (275)
C8H11NO3

>  <MolWeight> (275)
169.17784

>  <Cat> (275)
S9507

>  <Name> (275)
(?)-Norepinephrine

>  <Synonyms> (275)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (275)
Adrenergic Receptor

>  <Form> (275)
Free Base

>  <CAS> (275)
51-41-2

>  <URL> (275)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/01162510122D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 11 23  1  0  0  0  0
  7 15  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (276)
4822

>  <Formula> (276)
C18H19NO5

>  <MolWeight> (276)
329.34716

>  <Cat> (276)
S9563

>  <Name> (276)
Evodine

>  <Synonyms> (276)
N/A

>  <Target> (276)
P-gp

>  <Form> (276)
Free Base

>  <CAS> (276)
6989-38-4

>  <URL> (276)
http://www.selleckchem.com/products/evodine.html

$$$$

csChFnd80/01162510122D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
  4 20  1  1  0  0  0
M  END
>  <Mol_ID> (277)
4825

>  <Formula> (277)
C9H17Cl2N5O3

>  <MolWeight> (277)
314.16898

>  <Cat> (277)
S9568

>  <Name> (277)
Sapropterin Dihydrochloride

>  <Synonyms> (277)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (277)
Hydroxylase

>  <Form> (277)
Dihydrochloride

>  <CAS> (277)
69056-38-8

>  <URL> (277)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

$$$$

csChFnd80/01162510122D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3542    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    2.5181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8168    0.2625    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
    0.3791    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
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M  END
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4880

>  <Formula> (278)
C11H12N2O

>  <MolWeight> (278)
188.22578

>  <Cat> (278)
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>  <Name> (278)
Vasicine

>  <Synonyms> (278)
N/A

>  <Target> (278)
AChR

>  <Form> (278)
Free Base

>  <CAS> (278)
6159-55-3

>  <URL> (278)
http://www.selleck.cn/products/vasicine.html

$$$$

csChFnd80/01162510122D

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M  END
>  <Mol_ID> (279)
4967

>  <Formula> (279)
C16H17N3O2

>  <MolWeight> (279)
283.32508

>  <Cat> (279)
S6751

>  <Name> (279)
Brevianamide F

>  <Synonyms> (279)
N/A

>  <Target> (279)
Others

>  <Form> (279)
Free Base

>  <CAS> (279)
38136-70-8

>  <URL> (279)
http://www.selleck.cn/products/brevianamide-f.html

$$$$

csChFnd80/01162510122D

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M  END
>  <Mol_ID> (280)
5048

>  <Formula> (280)
C45H73NO16

>  <MolWeight> (280)
884.05822

>  <Cat> (280)
S9144

>  <Name> (280)
Solasonine

>  <Synonyms> (280)
N/A

>  <Target> (280)
Immunology & Inflammation related

>  <Form> (280)
Free Base

>  <CAS> (280)
19121-58-5

>  <URL> (280)
http://www.selleck.cn/products/solasonine.html

$$$$

csChFnd80/01162510122D

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   12.0622    9.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0606   14.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 25  1  6  0  0  0
 16 26  1  1  0  0  0
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 29 28  1  0  0  0  0
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  5  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
  4 32  1  6  0  0  0
  1  4  1  0  0  0  0
  3 33  1  6  0  0  0
 37 48  1  0  0  0  0
 38 36  1  0  0  0  0
 39 44  1  0  0  0  0
 40 36  1  0  0  0  0
 41 39  1  0  0  0  0
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 44 52  1  0  0  0  0
 45 38  1  0  0  0  0
 46 38  1  0  0  0  0
 37 47  1  6  0  0  0
 48 40  1  0  0  0  0
 49 36  1  0  0  0  0
 50 51  1  0  0  0  0
 51 45  1  0  0  0  0
 52 49  1  0  0  0  0
 56 35  1  1  0  0  0
 53 39  1  0  0  0  0
 54 41  1  0  0  0  0
 37 55  1  1  0  0  0
 56 59  1  0  0  0  0
 57 47  1  0  0  0  0
 36 58  1  1  0  0  0
 59 53  1  0  0  0  0
 39 60  1  1  0  0  0
 61 55  1  0  0  0  0
 62 57  1  0  0  0  0
 48 63  1  6  0  0  0
 62 64  1  1  0  0  0
 40 65  1  6  0  0  0
 38 66  1  6  0  0  0
 43 67  1  6  0  0  0
 45 68  1  1  0  0  0
 44 69  1  6  0  0  0
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 44 45  1  0  0  0  0
 37 42  1  0  0  0  0
 41 50  2  0  0  0  0
 62 61  1  0  0  0  0
 56 54  1  0  0  0  0
M  END
>  <Mol_ID> (281)
5049

>  <Formula> (281)
C45H73NO15

>  <MolWeight> (281)
868.05882

>  <Cat> (281)
S9145

>  <Name> (281)
Solamargine

>  <Synonyms> (281)
N/A

>  <Target> (281)
P-gp

>  <Form> (281)
Free Base

>  <CAS> (281)
20311-51-7

>  <URL> (281)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/01162510122D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4480    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6965    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    4.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    6.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (282)
5056

>  <Formula> (282)
C18H16N2O3

>  <MolWeight> (282)
308.33124

>  <Cat> (282)
S2307

>  <Name> (282)
Roquinimex

>  <Synonyms> (282)
FCF 89, Linomide, LS 2616

>  <Target> (282)
Immunology & Inflammation related

>  <Form> (282)
Free Base

>  <CAS> (282)
84088-42-6

>  <URL> (282)
http://www.selleck.cn/products/roquinimex.html

$$$$

csChFnd80/01162510122D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6252    4.3287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (283)
5075

>  <Formula> (283)
C20H15N3O6

>  <MolWeight> (283)
393.3496

>  <Cat> (283)
S2288

>  <Name> (283)
Rubitecan

>  <Synonyms> (283)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (283)
Topoisomerase

>  <Form> (283)
Free Base

>  <CAS> (283)
91421-42-0

>  <URL> (283)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/01162510122D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6847    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7323    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    6.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2800    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (284)
5191

>  <Formula> (284)
C17H15ClN2

>  <MolWeight> (284)
282.7674

>  <Cat> (284)
S6790

>  <Name> (284)
Ellipticine hydrochloride

>  <Synonyms> (284)
NSC 71795 hydrochloride, PZE

>  <Target> (284)
Others,P450 (e.g. CYP17),Topoisomerase

>  <Form> (284)
Hydrochloride

>  <CAS> (284)
5081-48-1

>  <URL> (284)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/01162510122D

 27 32  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6253    0.0000 O   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
    0.8229    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0041    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (285)
5288

>  <Formula> (285)
C21H17NO5

>  <MolWeight> (285)
363.36338

>  <Cat> (285)
S0906

>  <Name> (285)
6-Methoxydihydrosanguinarine

>  <Synonyms> (285)
6-Methoxy Dihydrosanguinarine

>  <Target> (285)
Bacterial

>  <Form> (285)
free base

>  <CAS> (285)
72401-54-8

>  <URL> (285)
https://www.selleckchem.com/products/6-methoxydihydroavicine.html

$$$$

csChFnd80/01162510122D

 18 21  0  0  0  0  0  0  0  0999 V2000
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    3.5194    4.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.6377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5194    1.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1369    2.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    6.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    5.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  6  0  0  0
  6 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  0  0  0  0
M  END
>  <Mol_ID> (286)
5289

>  <Formula> (286)
C13H15NO2

>  <MolWeight> (286)
217.2637

>  <Cat> (286)
S0917

>  <Name> (286)
Allosecurinin

>  <Synonyms> (286)
Phyllochrysine

>  <Target> (286)
Fungal

>  <Form> (286)
free base

>  <CAS> (286)
884-68-4

>  <URL> (286)
http://www.selleckchem.com/products/allosecurinin.html

$$$$

csChFnd80/01162510122D

 61 66  0  0  0  0  0  0  0  0999 V2000
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   10.6072    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
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 40 44  1  0  0  0  0
 41 49  1  0  0  0  0
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 49 57  2  0  0  0  0
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 58 60  2  0  0  0  0
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M  END
>  <Mol_ID> (287)
5292

>  <Formula> (287)
C41H47NO19

>  <MolWeight> (287)
857.80718

>  <Cat> (287)
S0973

>  <Name> (287)
Wilforgine

>  <Synonyms> (287)
N/A

>  <Target> (287)
Calcium Channel

>  <Form> (287)
free base

>  <CAS> (287)
37239-47-7

>  <URL> (287)
http://www.selleckchem.com/products/wilforgine.html

$$$$

csChFnd80/01162510122D

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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
 10  9  2  0  0  0  0
  9  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 18  1  6  0  0  0
 20 14  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  1  0  0  0
 15 29  1  1  0  0  0
 29 30  2  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 38  2  0  0  0  0
 37 34  2  0  0  0  0
 34 31  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 38  1  0  0  0  0
 41 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 49  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  1  1  0  0  0
 41 46  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 49  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 43 56  1  1  0  0  0
 40 57  1  1  0  0  0
 46 58  1  6  0  0  0
 44 59  1  1  0  0  0
 45 60  1  6  0  0  0
 60 61  1  0  0  0  0
 29 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
>  <Mol_ID> (288)
5297

>  <Formula> (288)
C43H57N5O11S

>  <MolWeight> (288)
852.00458

>  <Cat> (288)
S2440

>  <Name> (288)
Vindesine sulfate

>  <Synonyms> (288)
Eldesine, Eldisine, Desacetyl Vinblastine amide, Desacetylvinblastine amide, DAVA, DVA, VDS

>  <Target> (288)
Microtubule Associated

>  <Form> (288)
sulfate

>  <CAS> (288)
59917-39-4

>  <URL> (288)
http://www.selleckchem.com/products/vindesine-sulfate.html

$$$$

csChFnd80/01162510122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (289)
5307

>  <Formula> (289)
C7H7NO2

>  <MolWeight> (289)
137.13598

>  <Cat> (289)
S3220

>  <Name> (289)
Trigonelline

>  <Synonyms> (289)
Trigenolline

>  <Target> (289)
Akt,Anti-infection,Microtubule Associated,Phospholipase (e.g. PLA),PI3K

>  <Form> (289)
free base

>  <CAS> (289)
535-83-1

>  <URL> (289)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/01162510122D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2329    5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0327    5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (290)
5314

>  <Formula> (290)
C16H24NO5+

>  <MolWeight> (290)
310.36546

>  <Cat> (290)
S3235

>  <Name> (290)
Sinapine

>  <Synonyms> (290)
N/A

>  <Target> (290)
P-gp

>  <Form> (290)
free base

>  <CAS> (290)
18696-26-9

>  <URL> (290)
http://www.selleckchem.com/products/sinapine.html

$$$$

csChFnd80/01162510122D

 45 51  0  0  0  0  0  0  0  0999 V2000
    5.2082    3.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848    7.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    6.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9092    9.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    4.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    7.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360    4.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    1.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    5.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5582    4.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328    5.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8328    4.1075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8831    6.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2356    5.1736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6990    3.6204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6990    5.8091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720    4.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8831    3.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8848    3.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8848    5.9293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9920    7.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    7.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0759    6.8518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2691    5.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5582    3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366    4.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2691    7.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9366    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6839    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    9.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    7.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    7.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066    8.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    9.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    9.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  1 33  1  0  0  0  0
 20  2  1  1  0  0  0
  2 34  1  0  0  0  0
 22  3  1  1  0  0  0
  3 35  1  0  0  0  0
 25  4  1  1  0  0  0
  4 36  1  0  0  0  0
 24  5  1  6  0  0  0
 26  6  1  1  0  0  0
 29  7  1  6  0  0  0
  7 37  1  0  0  0  0
 28  8  1  1  0  0  0
  9 31  1  0  0  0  0
  9 39  1  0  0  0  0
 10 33  2  0  0  0  0
 11 36  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  6  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 18  1  0  0  0  0
 15 23  1  1  0  0  0
 17 16  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  1  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 31  1  6  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 33 38  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (291)
5315

>  <Formula> (291)
C33H45NO11

>  <MolWeight> (291)
631.7105

>  <Cat> (291)
S3236

>  <Name> (291)
Mesaconitine

>  <Synonyms> (291)
N/A

>  <Target> (291)
Apoptosis related,Calcium Channel,TNF-alpha

>  <Form> (291)
free base

>  <CAS> (291)
2752-64-9

>  <URL> (291)
http://www.selleckchem.com/products/mesaconitine.html

$$$$

csChFnd80/01162510122D

 49 55  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.4476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7496    6.2352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1190    6.5262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2653    7.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863    8.4880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1821    4.9606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1557    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1557    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3682    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5806    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5806    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3682    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5863    8.4880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8298    5.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4821    3.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2739    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    3.6083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8967    3.2460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5557    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7682    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499    4.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    5.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5706    4.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3682    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    1.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3682    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    9.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6275    5.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1557    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    4.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444    2.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  6  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 17  1  0  0  0  0
 16 30  1  0  0  0  0
 28 30  1  0  0  0  0
 18 31  1  0  0  0  0
 32 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 18 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
 21 40  1  1  0  0  0
 40 41  1  0  0  0  0
 22 42  1  6  0  0  0
 42 43  1  0  0  0  0
 14 44  1  6  0  0  0
 12 45  1  6  0  0  0
 11 46  1  6  0  0  0
 17 47  1  6  0  0  0
 23 48  1  1  0  0  0
 28 49  1  1  0  0  0
M  END
>  <Mol_ID> (292)
5316

>  <Formula> (292)
C34H47NO10

>  <MolWeight> (292)
629.73768

>  <Cat> (292)
S3237

>  <Name> (292)
Deoxyaconitine

>  <Synonyms> (292)
N/A

>  <Target> (292)
Others

>  <Form> (292)
free base

>  <CAS> (292)
3175-95-9

>  <URL> (292)
http://www.selleckchem.com/products/deoxyaconitine.html

$$$$

csChFnd80/01162510122D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8951    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
  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  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 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
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  1  0  0  0
M  END
>  <Mol_ID> (293)
5325

>  <Formula> (293)
C20H23NO4

>  <MolWeight> (293)
341.40092

>  <Cat> (293)
S3249

>  <Name> (293)
Corypalmine

>  <Synonyms> (293)
(R)-(+)-Corypalmine

>  <Target> (293)
PREP

>  <Form> (293)
free base

>  <CAS> (293)
27313-86-6, 13063-54-2

>  <URL> (293)
http://www.selleckchem.com/products/corypalmine.html

$$$$

csChFnd80/01162510122D

 30 35  0  0  0  0  0  0  0  0999 V2000
    2.3278    6.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   10.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   12.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770    1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535    0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    4.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    6.5227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    6.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8712    5.8506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4840    5.8415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7071    7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    4.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    7.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    8.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1991    5.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   10.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    9.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    5.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   12.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  9  7  1  6  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (294)
5341

>  <Formula> (294)
C23H23NO6

>  <MolWeight> (294)
409.43182

>  <Cat> (294)
S3269

>  <Name> (294)
Acetylcorynoline

>  <Synonyms> (294)
N/A

>  <Target> (294)
Anti-infection,Apoptosis related,Proteasome

>  <Form> (294)
free base

>  <CAS> (294)
18797-80-3

>  <URL> (294)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

csChFnd80/01162510122D

 24 28  0  0  0  0  0  0  0  0999 V2000
    1.0404    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.3157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6777    5.7157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4653    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1026    4.3157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1026    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    6.4157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5991    7.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    7.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    7.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677    4.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    3.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  1  0  0  0
 17 21  1  1  0  0  0
 11 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
M  END
>  <Mol_ID> (295)
5356

>  <Formula> (295)
C16H19NO4

>  <MolWeight> (295)
289.32636

>  <Cat> (295)
S3285

>  <Name> (295)
Dihydrolycorine

>  <Synonyms> (295)
N/A

>  <Target> (295)
Others

>  <Form> (295)
free base

>  <CAS> (295)
6271-21-2

>  <URL> (295)
http://www.selleckchem.com/products/dihydrolycorine.html

$$$$

csChFnd80/01162510122D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (296)
5362

>  <Formula> (296)
C16H17NO3

>  <MolWeight> (296)
271.31108

>  <Cat> (296)
S3294

>  <Name> (296)
Demethyl-Coclaurine

>  <Synonyms> (296)
Higenamine, Norcoclaurine

>  <Target> (296)
Adrenergic Receptor,Akt,Apoptosis related,PI3K

>  <Form> (296)
free base

>  <CAS> (296)
5843-65-2

>  <URL> (296)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/01162510122D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4323    3.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8242    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    3.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6343    4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    5.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  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
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  1  0  0  0
  7 13  1  1  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
  3 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <Mol_ID> (297)
5366

>  <Formula> (297)
C12H16N2O

>  <MolWeight> (297)
204.26824

>  <Cat> (297)
S3298

>  <Name> (297)
Caulophylline (N-Methylcytisine)

>  <Synonyms> (297)
Caulophyllin, NMC

>  <Target> (297)
AChR,I¦ÊB/IKK,NF-¦ÊB,Peroxidases

>  <Form> (297)
free base

>  <CAS> (297)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (297)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/01162510122D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    1.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (298)
5375

>  <Formula> (298)
C6H6N4O2

>  <MolWeight> (298)
166.13744

>  <Cat> (298)
S6186

>  <Name> (298)
3-Methylxanthine

>  <Synonyms> (298)
3-MX

>  <Target> (298)
PDE

>  <Form> (298)
free base

>  <CAS> (298)
1076-22-8

>  <URL> (298)
http://www.selleckchem.com/products/3-methylxanthine.html

$$$$

csChFnd80/01162510122D

 43 49  0  0  0  0  0  0  0  0999 V2000
   19.9252    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    5.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.8607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    7.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 28 37  2  0  0  0  0
 35 38  2  0  0  0  0
 34 39  1  6  0  0  0
 40 41  1  0  0  0  0
 19 40  1  0  0  0  0
 42 43  1  0  0  0  0
 34 42  1  1  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (299)
5461

>  <Formula> (299)
C33H38N4O6

>  <MolWeight> (299)
586.67802

>  <Cat> (299)
S1198

>  <Name> (299)
Irinotecan (CPT-11)

>  <Synonyms> (299)
(+)-Irinotecan,CPT-11

>  <Target> (299)
Topoisomerase

>  <Form> (299)
Free Base

>  <CAS> (299)
97682-44-5

>  <URL> (299)
https://www.selleckchem.com/products/Irinotecan-cpt-11.html

$$$$

csChFnd80/01162510122D

 35 42  0  0  0  0  0  0  0  0999 V2000
    4.3424    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3424    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5549    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7673    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5549    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    7.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    8.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    7.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    5.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    8.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    8.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    5.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    7.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270    5.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    6.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546    7.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   10.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   10.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  5 20  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 19  1  0  0  0  0
 27 30  2  0  0  0  0
  1 31  1  6  0  0  0
  2 32  1  1  0  0  0
  3 34  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (300)
5462

>  <Formula> (300)
C28H26N4O3

>  <MolWeight> (300)
466.53104

>  <Cat> (300)
S1421

>  <Name> (300)
Staurosporine (AM-2282)

>  <Synonyms> (300)
Antibiotic AM-2282, STS

>  <Target> (300)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,CaMK,PKA,PKC,PKG,S6 Kinase

>  <Form> (300)
Free Base

>  <CAS> (300)
62996-74-1

>  <URL> (300)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/01162510122D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (301)
5463

>  <Formula> (301)
C5H5N5

>  <MolWeight> (301)
135.1267

>  <Cat> (301)
S1981

>  <Name> (301)
Adenine

>  <Synonyms> (301)
6-Aminopurine

>  <Target> (301)
DNA/RNA Synthesis

>  <Form> (301)
Free Base

>  <CAS> (301)
73-24-5

>  <URL> (301)
https://www.selleckchem.com/products/adenine.html

$$$$

csChFnd80/01162510122D

 40 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 13 12  1  6  0  0  0
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 15 16  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  2  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 37 39  2  0  0  0  0
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M  END
>  <Mol_ID> (302)
5465

>  <Formula> (302)
C20H32N6O12S2

>  <MolWeight> (302)
612.63108

>  <Cat> (302)
S3743

>  <Name> (302)
Oxiglutatione

>  <Synonyms> (302)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (302)
Others

>  <Form> (302)
Free Base

>  <CAS> (302)
27025-41-8

>  <URL> (302)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/01162510122D

  9 10  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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M  END
>  <Mol_ID> (303)
5467

>  <Formula> (303)
C8H7N

>  <MolWeight> (303)
117.14788

>  <Cat> (303)
S6358

>  <Name> (303)
Indole

>  <Synonyms> (303)
2,3-Benzopyrrole

>  <Target> (303)
Others

>  <Form> (303)
Free Base

>  <CAS> (303)
120-72-9

>  <URL> (303)
https://www.selleckchem.com/products/indole.html

$$$$

csChFnd80/01162510122D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2372    2.0952    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    4.8318    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 19  1  0  0  0  0
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 10  3  1  0  0  0  0
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 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
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M  END
>  <Mol_ID> (304)
5512

>  <Formula> (304)
C19H16ClNO4

>  <MolWeight> (304)
357.78764

>  <Cat> (304)
S9237

>  <Name> (304)
Berberrubine

>  <Synonyms> (304)
Beroline, 9-Berberoline

>  <Target> (304)
Immunology & Inflammation related

>  <Form> (304)
Free Base

>  <CAS> (304)
15401-69-1

>  <URL> (304)
https://www.selleckchem.com/products/berberrubine.html

$$$$

csChFnd80/01162510122D

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (305)
5514

>  <Formula> (305)
C37H42N2O6

>  <MolWeight> (305)
610.73918

>  <Cat> (305)
S9247

>  <Name> (305)
Isoliensinine

>  <Synonyms> (305)
N/A

>  <Target> (305)
Immunology & Inflammation related

>  <Form> (305)
Free Base

>  <CAS> (305)
6817-41-0

>  <URL> (305)
https://www.selleckchem.com/products/isoliensinine.html

$$$$

csChFnd80/01162510122D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4001    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
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  2  0  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
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 19  1  1  1  0  0  0
 19  4  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  2  0  0  0  0
 19 22  1  1  0  0  0
 23 24  1  0  0  0  0
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 19 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 23  2  0  0  0  0
 28 21  1  0  0  0  0
  4 29  1  6  0  0  0
M  END
>  <Mol_ID> (306)
5526

>  <Formula> (306)
C22H26N2O4

>  <MolWeight> (306)
382.45284

>  <Cat> (306)
S9306

>  <Name> (306)
Corynoxeine

>  <Synonyms> (306)
N/A

>  <Target> (306)
ERK

>  <Form> (306)
Free Base

>  <CAS> (306)
630-94-4

>  <URL> (306)
https://www.selleckchem.com/products/corynoxeine.html

$$$$

csChFnd80/01162510122D

 78 87  0  0  0  0  0  0  0  0999 V2000
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   10.9091    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1216    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6968    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9091    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6968    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9091    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9091    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244    6.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 54 45  1  0  0  0  0
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 50 49  1  0  0  0  0
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 77 51  1  0  0  0  0
 56 51  1  0  0  0  0
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 54 62  1  0  0  0  0
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 69 60  1  0  0  0  0
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 62 75  1  0  0  0  0
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M  END
>  <Mol_ID> (307)
5533

>  <Formula> (307)
C50H83NO21

>  <MolWeight> (307)
1034.18812

>  <Cat> (307)
S9444

>  <Name> (307)
Tomatine

>  <Synonyms> (307)
Lycopersicin

>  <Target> (307)
Fungal

>  <Form> (307)
Free Base

>  <CAS> (307)
17406-45-0

>  <URL> (307)
https://www.selleckchem.com/products/tomatine.html

$$$$

csChFnd80/01162510122D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (308)
5641

>  <Formula> (308)
C12H14N2O2

>  <MolWeight> (308)
218.25176

>  <Cat> (308)
S2985

>  <Name> (308)
N-Acetyl-5-hydroxytryptamine

>  <Synonyms> (308)
NAS, N-Acetylserotonin, Normelatonin, O-Demethylmelatonin

>  <Target> (308)
Trk receptor

>  <Form> (308)
Free Base

>  <CAS> (308)
1210-83-9

>  <URL> (308)
https://www.selleckchem.com/products/n-acetyl-5-hydroxytryptamine.html

$$$$

csChFnd80/01162510122D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (309)
5642

>  <Formula> (309)
C15H10N2O2

>  <MolWeight> (309)
250.2521

>  <Cat> (309)
S2986

>  <Name> (309)
9-Methoxycanthin-6-one

>  <Synonyms> (309)
N/A

>  <Target> (309)
Others

>  <Form> (309)
Free Base

>  <CAS> (309)
74991-91-6

>  <URL> (309)
https://www.selleckchem.com/products/9-methoxycanthin-6-one.html

$$$$

csChFnd80/01162510122D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (310)
5690

>  <Formula> (310)
C9H10N2

>  <MolWeight> (310)
146.1891

>  <Cat> (310)
S3311

>  <Name> (310)
Myosmine

>  <Synonyms> (310)
N/A

>  <Target> (310)
AChR

>  <Form> (310)
Free Base

>  <CAS> (310)
532-12-7

>  <URL> (310)
https://www.selleckchem.com/products/myosmine.html

$$$$

csChFnd80/01162510122D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0178    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (311)
5692

>  <Formula> (311)
C7H7NO3

>  <MolWeight> (311)
153.13538

>  <Cat> (311)
S3313

>  <Name> (311)
Nudifloric Acid

>  <Synonyms> (311)
1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

>  <Target> (311)
Others

>  <Form> (311)
Free Base

>  <CAS> (311)
3719-45-7

>  <URL> (311)
https://www.selleckchem.com/products/nudifloric-acid.html

$$$$

csChFnd80/01162510122D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.1550    5.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4912    6.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139    4.5246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3391    6.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4957    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6999    5.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784    4.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5299    3.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1690    8.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    8.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9106    6.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733    2.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7000    2.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9298    3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9260    7.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    9.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1238    0.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608    2.4558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1357    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  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
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (312)
5758

>  <Formula> (312)
C14H20N6O5S

>  <MolWeight> (312)
384.4108

>  <Cat> (312)
S7868

>  <Name> (312)
S-Adenosyl-L-homocysteine (SAH)

>  <Synonyms> (312)
S-Adenosylhomocysteine, AdoHcy, Formycinylhomocysteine

>  <Target> (312)
Histone Methyltransferase

>  <Form> (312)
Free Base

>  <CAS> (312)
979-92-0

>  <URL> (312)
https://www.selleckchem.com/products/s-adenosyl-l-homocysteine.html

$$$$

csChFnd80/01162510122D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9445    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    6.6501    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    7.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3693    4.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7214    4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    6.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6687    9.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031    5.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8102    7.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8825    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  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  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (313)
5920

>  <Formula> (313)
C20H24N2O2

>  <MolWeight> (313)
324.41676

>  <Cat> (313)
S4495

>  <Name> (313)
Quinine

>  <Synonyms> (313)
N/A

>  <Target> (313)
Potassium Channel

>  <Form> (313)
Free Base

>  <CAS> (313)
130-95-0

>  <URL> (313)
http://www.selleckchem.com/products/quinine.html

$$$$

csChFnd80/01162510122D

 19 22  0  0  0  0  0  0  0  0999 V2000
    7.2634    4.8311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.1485    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    2.4580    2.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    3.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6312    4.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8460    2.0971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4580    3.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6312    5.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090    1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    6.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2 17  2  0  0  0  0
  5  3  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  8  4  1  6  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  1  1  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (314)
6316

>  <Formula> (314)
C15H22N2O2

>  <MolWeight> (314)
262.34738

>  <Cat> (314)
E0129

>  <Name> (314)
Oxysophocarpine

>  <Synonyms> (314)
OSC

>  <Target> (314)
Apoptosis related,Immunology & Inflammation related,Nrf2

>  <Form> (314)
Free Base

>  <CAS> (314)
26904-64-3

>  <URL> (314)
http://www.selleckchem.com/products/oxysophocarpine.html

$$$$

csChFnd80/01162510122D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    4.2966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    6.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    5.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  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
 10 14  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (315)
6431

>  <Formula> (315)
C11H8N2S

>  <MolWeight> (315)
200.25962

>  <Cat> (315)
S0770

>  <Name> (315)
Camalexin

>  <Synonyms> (315)
N/A

>  <Target> (315)
Fungal,ROS

>  <Form> (315)
free base

>  <CAS> (315)
135531-86-1

>  <URL> (315)
http://www.selleckchem.com/products/camalexin.html

$$$$

csChFnd80/01162510122D

 45 50  0  0  0  0  0  0  0  0999 V2000
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5896    9.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0202   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9820    9.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8431   11.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8048   10.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
 29  1  1  1  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
 33  5  1  6  0  0  0
  7  8  1  0  0  0  0
 36  7  1  1  0  0  0
  8  9  2  0  0  0  0
  8 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  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
 16 43  1  1  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  6  0  0  0
 25 27  1  0  0  0  0
 25 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 45  1  6  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  2  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (316)
6481

>  <Formula> (316)
C32H38N2O8

>  <MolWeight> (316)
578.65272

>  <Cat> (316)
S3562

>  <Name> (316)
Deserpidine

>  <Synonyms> (316)
Harmonyl

>  <Target> (316)
ACE

>  <Form> (316)
free base

>  <CAS> (316)
131-01-1

>  <URL> (316)
http://www.selleckchem.com/products/deserpidine.html

$$$$

csChFnd80/01162510122D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2748    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8499    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1247    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    4.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9746    4.2003    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
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (317)
6543

>  <Formula> (317)
C18H19NO4

>  <MolWeight> (317)
313.34776

>  <Cat> (317)
E0477

>  <Name> (317)
N-Caffeoyl O-methyltyramine

>  <Synonyms> (317)
N/A

>  <Target> (317)
Carbohydrate Metabolism

>  <Form> (317)
free base

>  <CAS> (317)
189307-47-9

>  <URL> (317)
http://www.selleckchem.com/products/n-caffeoyl-o-methyltyramine.html

$$$$

csChFnd80/01162510122D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.3359    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    2.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    3.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    1.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    4.8300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (318)
6567

>  <Formula> (318)
C7H12ClNO2

>  <MolWeight> (318)
177.62868

>  <Cat> (318)
E0599

>  <Name> (318)
Arecaidine hydrochloride

>  <Synonyms> (318)
N/A

>  <Target> (318)
GABA Receptor

>  <Form> (318)
hydrochloride

>  <CAS> (318)
6018-28-6

>  <URL> (318)
http://www.selleckchem.com/products/arecaidine-hydrochloide.html

$$$$

csChFnd80/01162510122D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    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  5  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (319)
6590

>  <Formula> (319)
C7H12ClNO2

>  <MolWeight> (319)
177.62868

>  <Cat> (319)
E0755

>  <Name> (319)
Guvacoline hydrochloride

>  <Synonyms> (319)
Norarecoline hydrochloride

>  <Target> (319)
AChR

>  <Form> (319)
hydrochloride

>  <CAS> (319)
6197-39-3

>  <URL> (319)
http://www.selleckchem.com/products/guvacoline-hydrochloride.html

$$$$

csChFnd80/01162510122D

 32 36  0  0  0  0  0  0  0  0999 V2000
    7.0197    5.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    4.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294    3.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064    1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9793    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7668    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5543    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5543    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1126    9.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7668    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13 12  1  1  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 17  2  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  6  0  0  0
 13 19  1  0  0  0  0
 15 25  1  1  0  0  0
 26 27  1  0  0  0  0
 11 26  1  1  0  0  0
  6 28  1  1  0  0  0
 10 29  1  6  0  0  0
  9 30  1  6  0  0  0
  8 31  1  1  0  0  0
  7 32  1  1  0  0  0
M  END
>  <Mol_ID> (320)
6592

>  <Formula> (320)
C22H33NO4

>  <MolWeight> (320)
375.50172

>  <Cat> (320)
E0760

>  <Name> (320)
Neotuberostemonine

>  <Synonyms> (320)
NTS

>  <Target> (320)
Immunology & Inflammation related

>  <Form> (320)
free base

>  <CAS> (320)
143120-46-1

>  <URL> (320)
http://www.selleckchem.com/products/neotuberostemonine.html

$$$$

csChFnd80/01162510122D

 48 54  0  0  0  0  0  0  0  0999 V2000
    0.7121    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6797    5.9060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6717    5.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6842    7.0260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6889    7.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7012    7.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8634    3.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0832    3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744    5.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8524    5.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    3.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  1  0  0  0
  5  4  1  0  0  0  0
  4 28  1  6  0  0  0
  5 22  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  1  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  1  0  0  0
  7  9  1  0  0  0  0
  8 30  1  6  0  0  0
  8  9  1  0  0  0  0
 22  9  1  0  0  0  0
  9 26  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 19  1  1  0  0  0
 12 27  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  1  0  0  0
 16 15  1  0  0  0  0
 15 48  1  6  0  0  0
 16 31  1  1  0  0  0
 18 37  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 34 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 47 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
>  <Mol_ID> (321)
6831

>  <Formula> (321)
C33H45NO10

>  <MolWeight> (321)
615.7111

>  <Cat> (321)
E0201

>  <Name> (321)
Hypaconitine

>  <Synonyms> (321)
Deoxymesaconitine

>  <Target> (321)
Others

>  <Form> (321)
free base

>  <CAS> (321)
6900-87-4

>  <URL> (321)
http://www.selleckchem.com/products/hypaconitine.html

$$$$

csChFnd80/01162510122D

 12 10  0  0  0  0  0  0  0  0999 V2000
    2.4193    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.2201    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
A   12
.
M  END
>  <Mol_ID> (322)
6834

>  <Formula> (322)
C6H10ClNO2R

>  <MolWeight> (322)
163.6021

>  <Cat> (322)
E2232

>  <Name> (322)
Guvacine hydrochloride

>  <Target> (322)
GABA Receptor

>  <Form> (322)
hydrochloride

>  <CAS> (322)
6027-91-4

>  <URL> (322)
http://www.selleckchem.com/products/guvacine-hydrochloride.html

$$$$

csChFnd80/01162510122D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    8.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    8.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193    9.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486    6.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210    5.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    5.1565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8018    5.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    6.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606    7.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    4.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  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
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  6  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (323)
7151

>  <Formula> (323)
C21H21NO6

>  <MolWeight> (323)
383.39454

>  <Cat> (323)
E2484

>  <Name> (323)
Hydrastine

>  <Synonyms> (323)
(-)-¦Â-Hydrastine, (1R,9S)-¦Â-Hydrastine

>  <Target> (323)
PAK

>  <Form> (323)
Free base

>  <CAS> (323)
118-08-1

>  <URL> (323)
https://www.selleckchem.com/products/hydrastine.html

$$$$

csChFnd80/01162510122D

 11 12  0  0  0  0  0  0  0  0999 V2000
    5.2098    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    2.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (324)
7305

>  <Formula> (324)
C9H7NO

>  <MolWeight> (324)
145.15798

>  <Cat> (324)
E4147

>  <Name> (324)
Indole-3-carboxaldehyde

>  <Synonyms> (324)
Indole-3-carboxaldehyde

>  <Target> (324)
Endogenous Metabolite

>  <Form> (324)
free base

>  <CAS> (324)
487-89-8

>  <URL> (324)
https://www.selleckchem.com/products/indole-3-carboxaldehyde.html

$$$$

csChFnd80/01162510122D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    2.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    1.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3694    2.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8397    2.8658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0998    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    0.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    3.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  8  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  6  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (325)
7313

>  <Formula> (325)
C8H15NO

>  <MolWeight> (325)
141.2108

>  <Cat> (325)
E4356

>  <Name> (325)
Pseudotropine

>  <Synonyms> (325)
Pseudotropine

>  <Target> (325)
Others

>  <Form> (325)
free base

>  <CAS> (325)
135-97-7

>  <URL> (325)
https://www.selleckchem.com/products/pseudotropine.html

$$$$

csChFnd80/01162510122D

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.2098    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    2.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2529    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  6  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (326)
7371

>  <Formula> (326)
C10H9NO2

>  <MolWeight> (326)
175.18396

>  <Cat> (326)
E4077

>  <Name> (326)
Methyl indole-3-carboxylate

>  <Synonyms> (326)
Methyl 3-indolecarboxylate

>  <Target> (326)
Others

>  <Form> (326)
free base

>  <CAS> (326)
942-24-5

>  <URL> (326)
https://www.selleckchem.com/products/methyl-indole-3-carboxylate.html

$$$$

csChFnd80/01162510122D

 10 11  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (327)
7390

>  <Formula> (327)
C8H7NO

>  <MolWeight> (327)
133.14728

>  <Cat> (327)
E4098

>  <Name> (327)
5-Hydroxyindole

>  <Synonyms> (327)
5-Hydroxyindole

>  <Target> (327)
5-HT Receptor

>  <Form> (327)
free base

>  <CAS> (327)
1953-54-4

>  <URL> (327)
https://www.selleckchem.com/products/5-hydroxyindole.html

$$$$

csChFnd80/01162510122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (328)
7395

>  <Formula> (328)
C8H13ClN2O2

>  <MolWeight> (328)
204.65402

>  <Cat> (328)
E4103

>  <Name> (328)
Pyridoxylamine (dihydrochloride)

>  <Synonyms> (328)
Pyridoxamine dihydrochloride

>  <Target> (328)
Others

>  <Form> (328)
dihydrochloride

>  <CAS> (328)
524-36-7

>  <URL> (328)
https://www.selleckchem.com/products/pyridoxylamine-dihydrochloride.html

$$$$

csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6372    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (329)
7408

>  <Formula> (329)
C6H7NO

>  <MolWeight> (329)
109.12588

>  <Cat> (329)
E4125

>  <Name> (329)
3-Hydroxy-2-methylpyridine

>  <Synonyms> (329)
3-Hydroxy-2-methylpyridine

>  <Target> (329)
Others

>  <Form> (329)
free base

>  <CAS> (329)
1121-25-1

>  <URL> (329)
https://www.selleckchem.com/products/3-hydroxy-2-methylpyridine.html

$$$$
NADIDE.cdx
csChFnd80/01162510122D

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    2.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    1.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5067    1.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0084    2.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9204    3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.9849    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1932    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.1932    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4056    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8932    1.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5932    2.8357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0767    4.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1391    4.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6180    4.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9804    2.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3785    2.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8802    4.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7922    4.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    4.4783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.6180    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1383    1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0691    4.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  1  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 29 24  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  6  0  0  0
 31 36  1  6  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 34  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (330)
7413

>  <Formula> (330)
C21H27N7O14P2

>  <MolWeight> (330)
663.425102

>  <Cat> (330)
S2518

>  <Name> (330)
NAD+

>  <Synonyms> (330)
¦Â-DPN, ¦Â-NAD, ¦Â-Nicotinamide Adenine Dinucleotide,nicotinamide adenine dinucleotide

>  <Target> (330)
Others

>  <Form> (330)
free base

>  <CAS> (330)
53-84-9

>  <URL> (330)
http://selleckchem.com/products/nad.html

$$$$
S4117.cdx
csChFnd80/01162510122D

 18 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    2.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    5.0610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    3.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    6.4610    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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  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 18  2  0  0  0  0
M  END
>  <Mol_ID> (331)
7429

>  <Formula> (331)
C5H15N3O8P2

>  <MolWeight> (331)
307.135422

>  <Cat> (331)
S4117

>  <Name> (331)
Histamine Phosphate

>  <Synonyms> (331)
Histamine diphosphate

>  <Target> (331)
Histamine Receptor

>  <Form> (331)
Phosphate

>  <CAS> (331)
51-74-1

>  <URL> (331)
http://selleckchem.com/products/histamine-phosphate.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/01162510122D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (332)
7434

>  <Formula> (332)
C6H15ClN2O2

>  <MolWeight> (332)
182.6485

>  <Cat> (332)
S3953

>  <Name> (332)
L-Lysine hydrochloride

>  <Synonyms> (332)
N/A

>  <Target> (332)
Others

>  <Form> (332)
hydrochloride

>  <CAS> (332)
657-27-2

>  <URL> (332)
http://selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/01162510122D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (333)
7435

>  <Formula> (333)
C19H21NO2

>  <MolWeight> (333)
295.37554

>  <Cat> (333)
S3821

>  <Name> (333)
Nuciferine

>  <Synonyms> (333)
Sanjoinine E, (-)-Nuciferine, VLT 049

>  <Target> (333)
5-HT Receptor,5-HT Receptor,Dopamine Receptor

>  <Form> (333)
free base

>  <CAS> (333)
475-83-2

>  <URL> (333)
http://selleckchem.com/products/nuciferine.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/01162510122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  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> (334)
7436

>  <Formula> (334)
C5H11NO2Se

>  <MolWeight> (334)
196.10634

>  <Cat> (334)
S3973

>  <Name> (334)
L-SelenoMethionine

>  <Synonyms> (334)
N/A

>  <Target> (334)
ROS

>  <Form> (334)
free base

>  <CAS> (334)
3211-76-5

>  <URL> (334)
http://selleckchem.com/products/l-selenomethionine.html

$$$$
S3752 isoleucine.cdx
csChFnd80/01162510122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (335)
7438

>  <Formula> (335)
C6H13NO2

>  <MolWeight> (335)
131.17292

>  <Cat> (335)
S3752

>  <Name> (335)
isoleucine

>  <Synonyms> (335)
Ile

>  <Target> (335)
Others

>  <Form> (335)
free base

>  <CAS> (335)
73-32-5

>  <URL> (335)
http://selleckchem.com/products/isoleucine.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/01162510122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (336)
7439

>  <Formula> (336)
C6H13NO2

>  <MolWeight> (336)
131.17292

>  <Cat> (336)
S3753

>  <Name> (336)
L-Leucine

>  <Synonyms> (336)
(S)-Leucine, Leu

>  <Target> (336)
mTOR

>  <Form> (336)
free base

>  <CAS> (336)
61-90-5

>  <URL> (336)
http://selleckchem.com/products/l-leucine.html

$$$$
S3891 Vincamine.cdx
csChFnd80/01162510122D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (337)
7441

>  <Formula> (337)
C21H26N2O3

>  <MolWeight> (337)
354.44274

>  <Cat> (337)
S3891

>  <Name> (337)
Vincamine

>  <Synonyms> (337)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (337)
Others

>  <Form> (337)
free base

>  <CAS> (337)
1617-90-9

>  <URL> (337)
http://selleckchem.com/products/vincamine.html

$$$$

csChFnd80/01162510122D

 13 14  0  0  0  0  0  0  0  0999 V2000
    8.4001    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (338)
7491

>  <Formula> (338)
C11H10N2

>  <MolWeight> (338)
170.2105

>  <Cat> (338)
E4127

>  <Name> (338)
2-Amino-5-phenylpyridine

>  <Synonyms> (338)
5-phenylpyridin-2-amine

>  <Target> (338)
Others

>  <Form> (338)
free base

>  <CAS> (338)
33421-40-8

>  <URL> (338)
https://www.selleckchem.com/products/2-amino-5-phenylpyridine.html

$$$$

csChFnd80/01162510122D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (339)
7493

>  <Formula> (339)
C7H9NO

>  <MolWeight> (339)
123.15246

>  <Cat> (339)
E4129

>  <Name> (339)
4-Hydroxybenzylamine

>  <Synonyms> (339)
4-HOBA

>  <Target> (339)
Endogenous Metabolite

>  <Form> (339)
free base

>  <CAS> (339)
696-60-6

>  <URL> (339)
https://www.selleckchem.com/products/4-hydroxybenzylamine.html

$$$$

csChFnd80/01162510122D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    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
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (340)
7503

>  <Formula> (340)
C7H7NO3

>  <MolWeight> (340)
153.13538

>  <Cat> (340)
E4143

>  <Name> (340)
Methyl 5-hydroxypyridine-2-carboxylate

>  <Synonyms> (340)
Methyl 5-hydroxypicolinate

>  <Target> (340)
NOS

>  <Form> (340)
ester

>  <CAS> (340)
30766-12-2

>  <URL> (340)
https://www.selleckchem.com/products/methyl-5-hydroxypyridine-2-carboxylate.html

$$$$

csChFnd80/01162510122D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.6097    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324    1.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816    3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (341)
7507

>  <Formula> (341)
C11H11NO3

>  <MolWeight> (341)
205.20994

>  <Cat> (341)
E4149

>  <Name> (341)
5-Methoxyindole-3-acetic acid

>  <Synonyms> (341)
5-Methoxyindole-3-acetic acid

>  <Target> (341)
Endogenous Metabolite

>  <Form> (341)
free base

>  <CAS> (341)
3471-31-6

>  <URL> (341)
https://www.selleckchem.com/products/5-methoxyindole-3-acetic-acid.html

$$$$

csChFnd80/01162510122D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    0.0000    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
    2.1001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (342)
7519

>  <Formula> (342)
C11H11N

>  <MolWeight> (342)
157.21174

>  <Cat> (342)
E4167

>  <Name> (342)
2,6-Dimethylquinoline

>  <Synonyms> (342)
6-Methylquinaldine

>  <Target> (342)
P450 (e.g. CYP17)

>  <Form> (342)
free base

>  <CAS> (342)
877-43-0

>  <URL> (342)
https://www.selleckchem.com/products/2-6-dimethylquinoline.html

$$$$

csChFnd80/01162510122D

 18 19  0  0  1  0  0  0  0  0999 V2000
    4.2000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    3.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3326    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6642    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    4.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (343)
7528

>  <Formula> (343)
C13H14N2O3

>  <MolWeight> (343)
246.26186

>  <Cat> (343)
E4178

>  <Name> (343)
N-Acetyl-L-tryptophan

>  <Synonyms> (343)
N-Acetyl-L-tryptophan

>  <Target> (343)
Endogenous Metabolite;Neurokinin Receptor

>  <Form> (343)
Acid

>  <CAS> (343)
1218-34-4

>  <URL> (343)
https://www.selleckchem.com/products/n-acetyl-l-tryptophan.html

$$$$

csChFnd80/01162510122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  4 10  1  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  2  0  0  0  0
M  END
>  <Mol_ID> (344)
7549

>  <Formula> (344)
C7H8N2O

>  <MolWeight> (344)
136.15122

>  <Cat> (344)
E4200

>  <Name> (344)
6-Methylnicotinamide

>  <Synonyms> (344)
6-Methylpyridine-3-carboxamide

>  <Target> (344)
Others

>  <Form> (344)
free base

>  <CAS> (344)
6960-22-1

>  <URL> (344)
https://www.selleckchem.com/products/6-methylnicotinamide.html

$$$$

csChFnd80/01162510122D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    3.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3326    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6642    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    4.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (345)
7562

>  <Formula> (345)
C13H14N2O3

>  <MolWeight> (345)
246.26186

>  <Cat> (345)
E4215

>  <Name> (345)
Ac-DL-Trp-OH

>  <Synonyms> (345)
N-Acetyl-DL-tryptophan

>  <Target> (345)
Others

>  <Form> (345)
Acid

>  <CAS> (345)
87-32-1

>  <URL> (345)
https://www.selleckchem.com/products/ac-dl-trp-oh.html

$$$$

csChFnd80/01162510122D

  7  7  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (346)
7607

>  <Formula> (346)
C5H5NO

>  <MolWeight> (346)
95.0993

>  <Cat> (346)
E4270

>  <Name> (346)
3-Hydroxypyridine

>  <Target> (346)
Others

>  <Form> (346)
free base

>  <CAS> (346)
109-00-2

>  <URL> (346)
https://www.selleckchem.com/products/3-hydroxypyridine.html

$$$$

csChFnd80/01162510122D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  4 10  1  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  2  0  0  0  0
M  END
>  <Mol_ID> (347)
7654

>  <Formula> (347)
C6H6N2O2

>  <MolWeight> (347)
138.12404

>  <Cat> (347)
E4331

>  <Name> (347)
6-Aminonicotinic acid

>  <Synonyms> (347)
6-Aminonicotinic acid

>  <Target> (347)
Others

>  <Form> (347)
free base

>  <CAS> (347)
3167-49-5

>  <URL> (347)
https://www.selleckchem.com/products/6-aminonicotinic-acid.html

$$$$

csChFnd80/01162510122D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (348)
7655

>  <Formula> (348)
C8H11N

>  <MolWeight> (348)
121.17964

>  <Cat> (348)
E4332

>  <Name> (348)
N-Benzylmethylamine

>  <Synonyms> (348)
N-Benzylmethylamine

>  <Target> (348)
Others

>  <Form> (348)
free base

>  <CAS> (348)
103-67-3

>  <URL> (348)
https://www.selleckchem.com/products/n-benzylmethylamine.html

$$$$

csChFnd80/01162510122D

 10 10  0  0  1  0  0  0  0  0999 V2000
    4.8205    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3291    1.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    3.7834    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
  6  1  1  1  0  0  0
  2  4  1  0  0  0  0
  5  9  2  0  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 10  1  0  0  0  0
M  END
>  <Mol_ID> (349)
7672

>  <Formula> (349)
C6H9NO3

>  <MolWeight> (349)
143.14056

>  <Cat> (349)
E4359

>  <Name> (349)
Methyl L-pyroglutamate

>  <Synonyms> (349)
Methyl L-pyroglutamate

>  <Target> (349)
Others

>  <Form> (349)
free base

>  <CAS> (349)
4931-66-2

>  <URL> (349)
https://www.selleckchem.com/products/methyl-l-pyroglutamate.html

$$$$

csChFnd80/01162510122D

318322  0  0  1  0  0  0  0  0999 V2000
   13.4139   20.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6144   22.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1960   15.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8340   22.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2143   16.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4604   19.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   15.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1750   24.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6816   26.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994   10.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5294   22.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    9.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3769   26.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2247   22.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4452   32.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5976   36.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9023   36.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7499   32.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0546   32.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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134274  1  0  0  0  0
135144  1  0  0  0  0
135275  1  0  0  0  0
136276  1  0  0  0  0
136277  1  0  0  0  0
136278  1  0  0  0  0
138145  1  0  0  0  0
138280  1  0  0  0  0
139147  2  0  0  0  0
140279  1  0  0  0  0
142148  1  0  0  0  0
142149  1  0  0  0  0
142281  1  0  0  0  0
143283  1  0  0  0  0
143284  1  0  0  0  0
144145  2  0  0  0  0
144286  1  0  0  0  0
145287  1  0  0  0  0
146150  1  0  0  0  0
146288  1  0  0  0  0
147152  1  0  0  0  0
147289  1  0  0  0  0
148155  1  0  0  0  0
148292  1  0  0  0  0
148293  1  0  0  0  0
150152  2  0  0  0  0
150295  1  0  0  0  0
151153  1  0  0  0  0
151156  1  0  0  0  0
151296  1  0  0  0  0
152297  1  0  0  0  0
153154  1  0  0  0  0
153302  1  0  0  0  0
153303  1  0  0  0  0
154158  1  0  0  0  0
154305  1  0  0  0  0
154306  1  0  0  0  0
158307  1  0  0  0  0
158308  1  0  0  0  0
M  END
>  <Mol_ID> (350)
7676

>  <Formula> (350)
C99H159N37O23

>  <MolWeight> (350)
2235.55586

>  <Cat> (350)
E4366

>  <Name> (350)
Lysozyme from chicken egg white

>  <Target> (350)
HIV

>  <Form> (350)
free base

>  <CAS> (350)
12650-88-3

>  <URL> (350)
https://www.selleckchem.com/products/lysozyme-from-chicken-egg-white.html

$$$$

csChFnd80/01162510122D

 15 17  0  0  1  0  0  0  0  0999 V2000
    2.7458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    1.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    1.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1406    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    3.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
 13  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (351)
7700

>  <Formula> (351)
C11H9NO3

>  <MolWeight> (351)
203.19406

>  <Cat> (351)
E4394

>  <Name> (351)
(S)-N-Glycidylphthalimide

>  <Synonyms> (351)
(S)-N-Glycidylphthalimide

>  <Target> (351)
Others

>  <Form> (351)
free base

>  <CAS> (351)
161596-47-0

>  <URL> (351)
https://www.selleckchem.com/products/s-n-glycidylphthalimide.html

$$$$

csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6372    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (352)
7710

>  <Formula> (352)
C5H6N2O

>  <MolWeight> (352)
110.11394

>  <Cat> (352)
E4404

>  <Name> (352)
2-Amino-3-hydroxypyridine

>  <Synonyms> (352)
2-Amino-3-hydroxypyridine

>  <Target> (352)
Others

>  <Form> (352)
free base

>  <CAS> (352)
16867-03-1

>  <URL> (352)
https://www.selleckchem.com/products/2-amino-3-hydroxypyridine.html

$$$$

csChFnd80/01162510122D

 10 10  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
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 N   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
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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  2  0  0  0  0
M  END
>  <Mol_ID> (353)
7746

>  <Formula> (353)
C7H7NO2

>  <MolWeight> (353)
137.13598

>  <Cat> (353)
E4482

>  <Name> (353)
3-Pyridineacetic acid

>  <Target> (353)
Others

>  <Form> (353)
acid

>  <CAS> (353)
501-81-5

>  <URL> (353)
https://www.selleckchem.com/products/3-pyridineacetic-acid.html

$$$$

csChFnd80/01162510122D

 29 33  0  0  1  0  0  0  0  0999 V2000
    7.8410    8.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965    2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9827    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    3.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    6.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020    4.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    7.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    7.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6810    4.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274    6.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    4.0645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0925    4.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2390    6.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
 21  2  1  6  0  0  0
 21  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  1  0  0  0  0
  9 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
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (354)
7757

>  <Formula> (354)
C22H20N2O5

>  <MolWeight> (354)
392.4046

>  <Cat> (354)
E4495

>  <Name> (354)
12-Ethyl-9-hydroxycamptothecin

>  <Target> (354)
Topoisomerase

>  <Form> (354)
free base

>  <CAS> (354)
119577-28-5

>  <URL> (354)
https://www.selleckchem.com/products/12-ethyl-9-hydroxycamptothecin.html

$$$$

csChFnd80/01162510122D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (355)
7761

>  <Formula> (355)
C11H9NO3

>  <MolWeight> (355)
203.19406

>  <Cat> (355)
E4500

>  <Name> (355)
Quininic acid

>  <Target> (355)
Others

>  <Form> (355)
acid

>  <CAS> (355)
86-68-0

>  <URL> (355)
https://www.selleckchem.com/products/quininic-acid.html

$$$$

csChFnd80/01162510122D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 N   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
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (356)
7768

>  <Formula> (356)
C3H9NO

>  <MolWeight> (356)
75.10966

>  <Cat> (356)
E4512

>  <Name> (356)
Trimethylamine N-oxide

>  <Target> (356)
ROS/NLRP3

>  <Form> (356)
free base

>  <CAS> (356)
1184-78-7

>  <URL> (356)
https://www.selleckchem.com/products/trimethylamine-n-oxide.html

$$$$

csChFnd80/01162510122D

 22 25  0  0  1  0  0  0  0  0999 V2000
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414    4.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  1  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (357)
7772

>  <Formula> (357)
C15H24N2O

>  <MolWeight> (357)
248.36386

>  <Cat> (357)
E4516

>  <Name> (357)
L-Sophoridine

>  <Synonyms> (357)
L-Sophoridine

>  <Target> (357)
Others

>  <Form> (357)
free base

>  <CAS> (357)
83148-91-8

>  <URL> (357)
https://www.selleckchem.com/products/l-sophoridine.html

$$$$

csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (358)
7778

>  <Formula> (358)
C5H6N2O

>  <MolWeight> (358)
110.11394

>  <Cat> (358)
E4523

>  <Name> (358)
3-Hydroxy-4-aminopyridine

>  <Target> (358)
Others

>  <Form> (358)
free base

>  <CAS> (358)
52334-53-9

>  <URL> (358)
https://www.selleckchem.com/products/3-hydroxy-4-aminopyridine.html

$$$$

csChFnd80/01162510122D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.2302    2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    3.5920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    2.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    4.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    4.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    5.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    3.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (359)
7787

>  <Formula> (359)
C8H7KNO4S

>  <MolWeight> (359)
252.30878

>  <Cat> (359)
E4532

>  <Name> (359)
Indoxyl sulfate potassium salt

>  <Synonyms> (359)
Indoxyl sulfate potassium salt

>  <Target> (359)
AhR

>  <Form> (359)
potassium salt

>  <CAS> (359)
2642-37-7

>  <URL> (359)
https://www.selleckchem.com/products/indoxyl-sulfate-potassium-salt.html

$$$$

csChFnd80/01162510122D

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.6996    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4872    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.2000    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    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (360)
7791

>  <Formula> (360)
C18H19NO3

>  <MolWeight> (360)
297.34836

>  <Cat> (360)
E4538

>  <Name> (360)
Aegeline

>  <Synonyms> (360)
Aegeline

>  <Target> (360)
Others

>  <Form> (360)
free base

>  <CAS> (360)
456-12-2

>  <URL> (360)
https://www.selleckchem.com/products/aegeline.html

$$$$

csChFnd80/01162510122D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367    1.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    3.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    4.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    3.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (361)
7803

>  <Formula> (361)
C19H17N3O

>  <MolWeight> (361)
303.35778

>  <Cat> (361)
E4551

>  <Name> (361)
(¡À)-Evodiamine

>  <Target> (361)
Topoisomerase

>  <Form> (361)
free base

>  <CAS> (361)
518-18-3

>  <URL> (361)
https://www.selleckchem.com/products/evodiamine.html

$$$$

csChFnd80/01162510122D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.2098    4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    4.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    4.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    1.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    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  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (362)
7923

>  <Formula> (362)
C10H13ClN2

>  <MolWeight> (362)
196.67662

>  <Cat> (362)
E2153

>  <Name> (362)
TRYPTAMINE HYDROCHLORIDE

>  <Target> (362)
Others

>  <Form> (362)
hydrochloride

>  <CAS> (362)
343-94-2

>  <URL> (362)
https://www.selleckchem.com/products/triptamine-hydrochloride.html

$$$$

csChFnd80/01162510122D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.1000   12.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   13.8995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1667   11.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   11.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000   10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   11.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229   10.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544   12.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5544   10.7746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7667   11.4746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1237   13.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1237    9.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 24  1  0  0  0  0
  9 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
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 30  1  0  0  0  0
 29 32  1  1  0  0  0
 30  8  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (363)
7935

>  <Formula> (363)
C21H19F3N4O6S

>  <MolWeight> (363)
512.4589696

>  <Cat> (363)
E2871

>  <Name> (363)
Trovafloxacin Mesylate

>  <Target> (363)
TRP Channel

>  <Form> (363)
Mesylate

>  <CAS> (363)
147059-75-4

>  <URL> (363)
https://www.selleckchem.com/products/trovafloxacin-mesylate.html

$$$$

csChFnd80/01162510122D

 20 22  0  0  1  0  0  0  0  0999 V2000
    4.8738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519    4.2660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4834    4.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    2.4642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3967    3.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5293    2.4642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0967    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
 19  3  1  6  0  0  0
  4  5  1  0  0  0  0
 20  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 16  7  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (364)
8025

>  <Formula> (364)
C11H15N5O3S

>  <MolWeight> (364)
297.3335

>  <Cat> (364)
E4032

>  <Name> (364)
5'-Deoxy-5'-(methylthio)adenosine

>  <Synonyms> (364)
Methylthioadenosine, MTA

>  <Target> (364)
Adenosine Receptor

>  <Form> (364)
Free base

>  <CAS> (364)
2457-80-9

>  <URL> (364)
https://www.selleckchem.com/products/5-deoxy-5-methylthio-adenosine.html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/01162510122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (365)
8079

>  <Formula> (365)
C6H13NO2

>  <MolWeight> (365)
131.17292

>  <Cat> (365)
S1671

>  <Name> (365)
(6-)¦Å-?Aminocaproic acid

>  <Synonyms> (365)
N/A

>  <Target> (365)
Others

>  <Form> (365)
free base

>  <CAS> (365)
60-32-2

>  <URL> (365)
http://selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
ATP disodium salt.cdx
csChFnd80/01162510122D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (366)
8091

>  <Formula> (366)
C10H14N5Na2O13P3

>  <MolWeight> (366)
551.144683

>  <Cat> (366)
S1985

>  <Name> (366)
ATP disodium

>  <Synonyms> (366)
Adenosine-Triphosphate disodium, ATP disodium salt, Adenosine 5'-triphosphate

>  <Target> (366)
Others

>  <Form> (366)
Disodium Salt

>  <CAS> (366)
987-65-5

>  <URL> (366)
http://selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Aloperine.cdx
csChFnd80/01162510122D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (367)
8102

>  <Formula> (367)
C15H24N2

>  <MolWeight> (367)
232.36446

>  <Cat> (367)
S2420

>  <Name> (367)
Aloperine

>  <Synonyms> (367)
N/A

>  <Target> (367)
Antiviral,Bacterial

>  <Form> (367)
Free Base

>  <CAS> (367)
56293-29-9

>  <URL> (367)
http://selleckchem.com/products/aloperine.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/01162510122D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (368)
8106

>  <Formula> (368)
C6H15ClN4O2

>  <MolWeight> (368)
210.6619

>  <Cat> (368)
S3174

>  <Name> (368)
L-Arginine HCl (L-Arg)

>  <Synonyms> (368)
(S)-(+)-Arginine hydrochloride

>  <Target> (368)
NOS

>  <Form> (368)
HCl

>  <CAS> (368)
1119-34-2

>  <URL> (368)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/01162510122D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (369)
8107

>  <Formula> (369)
C12H18Cl2N4OS

>  <MolWeight> (369)
337.26852

>  <Cat> (369)
S3211

>  <Name> (369)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (369)
N/A

>  <Target> (369)
Vitamin

>  <Form> (369)
Hydrochloride

>  <CAS> (369)
67-03-8

>  <URL> (369)
http://selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Palonosetron HCl.cdx
csChFnd80/01162510122D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (370)
8108

>  <Formula> (370)
C19H25ClN2O

>  <MolWeight> (370)
332.8676

>  <Cat> (370)
S3050

>  <Name> (370)
Palonosetron HCl

>  <Synonyms> (370)
RS 25259, RS 25259 197

>  <Target> (370)
5-HT Receptor

>  <Form> (370)
HCL

>  <CAS> (370)
135729-62-3

>  <URL> (370)
http://selleckchem.com/products/palonosetron-hcl.html

$$$$
Hypoxanthine.cdx
csChFnd80/01162510122D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
M  END
>  <Mol_ID> (371)
8124

>  <Formula> (371)
C5H4N4O

>  <MolWeight> (371)
136.11146

>  <Cat> (371)
S2424

>  <Name> (371)
Hypoxanthine

>  <Synonyms> (371)
N/A

>  <Target> (371)
Others

>  <Form> (371)
Free Base

>  <CAS> (371)
68-94-0

>  <URL> (371)
http://selleckchem.com/products/hypoxanthine.html

$$$$
Vinpocetine.cdx
csChFnd80/01162510122D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4807    4.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2682    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4807    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  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  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
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 10  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 11  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
 16 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (372)
8138

>  <Formula> (372)
C22H26N2O2

>  <MolWeight> (372)
350.45404

>  <Cat> (372)
S2110

>  <Name> (372)
Vinpocetine

>  <Synonyms> (372)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (372)
Sodium Channel

>  <Form> (372)
free base

>  <CAS> (372)
42971-09-5

>  <URL> (372)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/01162510122D

107115  0  0  0  0  0  0  0  0999 V2000
    1.2082   18.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082   16.6736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   15.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   16.6736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   18.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   18.7736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   18.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   19.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.5761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   13.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   12.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2620   14.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   13.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   13.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   14.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   16.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   16.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   18.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   18.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   18.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245   18.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8832   18.8757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   18.1452   16.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7288   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2997   11.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5121   12.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121   13.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3060   14.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   13.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3534   22.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5617   20.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5617   18.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4623    5.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4583    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228    8.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583   11.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   10.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2501    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583    4.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019    2.2069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  4 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
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 14 20  1  6  0  0  0
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 27 22  1  0  0  0  0
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 54 57  1  0  0  0  0
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 59 64  1  0  0  0  0
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 74 76  1  0  0  0  0
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 83 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 81 89  1  6  0  0  0
 41 90  1  6  0  0  0
 42 91  1  6  0  0  0
 53 92  1  1  0  0  0
 76 57  1  0  0  0  0
 72 93  1  6  0  0  0
 93 94  1  0  0  0  0
 93 95  2  0  0  0  0
 76 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 56  2  0  0  0  0
 56 98  1  0  0  0  0
 98 99  2  0  0  0  0
 99100  1  0  0  0  0
100101  2  0  0  0  0
101 97  1  0  0  0  0
 54102  2  0  0  0  0
 99103  1  0  0  0  0
103 23  1  0  0  0  0
100104  1  0  0  0  0
 96105  1  6  0  0  0
 76106  1  1  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (373)
8140

>  <Formula> (373)
C66H76Cl3N9O24

>  <MolWeight> (373)
1485.71454

>  <Cat> (373)
S2575

>  <Name> (373)
Vancomycin HCl

>  <Synonyms> (373)
N/A

>  <Target> (373)
Bacterial

>  <Form> (373)
HCl

>  <CAS> (373)
1404-93-9

>  <URL> (373)
http://selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

$$$$
Camptothecine.cdx
csChFnd80/01162510122D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (374)
8160

>  <Formula> (374)
C20H16N2O4

>  <MolWeight> (374)
348.35204

>  <Cat> (374)
S1288

>  <Name> (374)
Camptothecin (NSC-100880)

>  <Synonyms> (374)
CPT, Campathecin, (S)-(+)-Camptothecin

>  <Target> (374)
ADC Cytotoxin,Apoptosis related,MicroRNA,Topoisomerase

>  <Form> (374)
Free Base

>  <CAS> (374)
7689-03-4

>  <URL> (374)
http://selleckchem.com/products/Camptothecine.html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/01162510122D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (375)
8182

>  <Formula> (375)
C3H6N2O2

>  <MolWeight> (375)
102.09194

>  <Cat> (375)
S1998

>  <Name> (375)
D-Cycloserine

>  <Synonyms> (375)
RO-1-9213

>  <Target> (375)
Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (375)
free base

>  <CAS> (375)
68-41-7

>  <URL> (375)
http://selleckchem.com/products/D-Cycloserine.html

$$$$
Taurine.cdx
csChFnd80/01162510122D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (376)
8185

>  <Formula> (376)
C2H7NO3S

>  <MolWeight> (376)
125.14688

>  <Cat> (376)
S2008

>  <Name> (376)
Taurine

>  <Synonyms> (376)
N/A

>  <Target> (376)
Others

>  <Form> (376)
free base

>  <CAS> (376)
107-35-7

>  <URL> (376)
http://selleckchem.com/products/Taurine.html

$$$$
Creatinine.cdx
csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4641    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (377)
8189

>  <Formula> (377)
C4H7N3O

>  <MolWeight> (377)
113.11788

>  <Cat> (377)
S3102

>  <Name> (377)
Creatinine

>  <Synonyms> (377)
NSC13123

>  <Target> (377)
Others

>  <Form> (377)
free base

>  <CAS> (377)
60-27-5

>  <URL> (377)
http://selleckchem.com/products/creatinine.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/01162510122D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    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
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  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
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (378)
8192

>  <Formula> (378)
C15H18N2O

>  <MolWeight> (378)
242.31622

>  <Cat> (378)
S2251

>  <Name> (378)
(-)-Huperzine A (HupA)

>  <Synonyms> (378)
N/A

>  <Target> (378)
AChR,GluR

>  <Form> (378)
Free Base

>  <CAS> (378)
102518-79-6

>  <URL> (378)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
S4605 Folic acid.cdx
csChFnd80/01162510122D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  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
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (379)
8209

>  <Formula> (379)
C19H19N7O6

>  <MolWeight> (379)
441.39746

>  <Cat> (379)
S4605

>  <Name> (379)
Folic acid

>  <Synonyms> (379)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (379)
Vitamin

>  <Form> (379)
free base

>  <CAS> (379)
59-30-3

>  <URL> (379)
http://selleckchem.com/products/folic-acid.html

$$$$
S4606 Glutathione.cdx
csChFnd80/01162510122D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (380)
8210

>  <Formula> (380)
C10H17N3O6S

>  <MolWeight> (380)
307.32348

>  <Cat> (380)
S4606

>  <Name> (380)
Glutathione

>  <Synonyms> (380)
Isethion, Glutathion, Tathion, L-Glutathione reduced, GSH; ¦Ã-L-Glutamyl-L-cysteinyl-glycine

>  <Target> (380)
Glutathione

>  <Form> (380)
free base

>  <CAS> (380)
70-18-8

>  <URL> (380)
http://selleckchem.com/products/glutathione.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/01162510122D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (381)
8216

>  <Formula> (381)
C5H8NNaO4

>  <MolWeight> (381)
169.11109

>  <Cat> (381)
S4721

>  <Name> (381)
L-Glutamic acid monosodium salt

>  <Synonyms> (381)
Monosodium glutamate, MSG

>  <Target> (381)
GluR

>  <Form> (381)
sodium salt

>  <CAS> (381)
142-47-2

>  <URL> (381)
http://selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/01162510122D

  6  5  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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> (382)
8220

>  <Formula> (382)
C3H7NO2

>  <MolWeight> (382)
89.09318

>  <Cat> (382)
S4702

>  <Name> (382)
Sarcosine

>  <Synonyms> (382)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (382)
Amino acid transporter,GlyT,NMDAR

>  <Form> (382)
free base

>  <CAS> (382)
107-97-1

>  <URL> (382)
http://selleckchem.com/products/sarcosine.html

$$$$
S3798 L-Citrulline.cdx
csChFnd80/01162510122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (383)
8248

>  <Formula> (383)
C6H13N3O3

>  <MolWeight> (383)
175.18572

>  <Cat> (383)
S3798

>  <Name> (383)
L-Citrulline

>  <Synonyms> (383)
N/A

>  <Target> (383)
Others

>  <Form> (383)
free base

>  <CAS> (383)
372-75-8

>  <URL> (383)
http://selleckchem.com/products/l-citrulline.html

$$$$
S4810 Glycylglycine.cdx
csChFnd80/01162510122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (384)
8249

>  <Formula> (384)
C4H8N2O3

>  <MolWeight> (384)
132.11792

>  <Cat> (384)
S4810

>  <Name> (384)
Glycylglycine

>  <Synonyms> (384)
Diglycine, Diglycocoll, Glycine dipeptide, N-Glycylglycine

>  <Target> (384)
Others

>  <Form> (384)
free base

>  <CAS> (384)
556-50-3

>  <URL> (384)
http://selleckchem.com/products/glycylglycine.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/01162510122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (385)
8253

>  <Formula> (385)
C7H14N2O3

>  <MolWeight> (385)
174.19766

>  <Cat> (385)
S3852

>  <Name> (385)
L-Theanine

>  <Synonyms> (385)
N/A

>  <Target> (385)
Others

>  <Form> (385)
free base

>  <CAS> (385)
3081-61-6

>  <URL> (385)
http://selleckchem.com/products/l-theanine.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/01162510122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (386)
8255

>  <Formula> (386)
C6H11NO2S

>  <MolWeight> (386)
161.22204

>  <Cat> (386)
S4791

>  <Name> (386)
S-allyl-L-cysteine

>  <Synonyms> (386)
S-Allylcysteine

>  <Target> (386)
Others

>  <Form> (386)
free base

>  <CAS> (386)
21593-77-1

>  <URL> (386)
http://selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/01162510122D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (387)
8258

>  <Formula> (387)
C4H9NO2S

>  <MolWeight> (387)
135.18476

>  <Cat> (387)
S4786

>  <Name> (387)
S-Methyl-L-cysteine

>  <Synonyms> (387)
S-Methylcysteine

>  <Target> (387)
Others

>  <Form> (387)
free base

>  <CAS> (387)
1187-84-4

>  <URL> (387)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/01162510122D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (388)
8259

>  <Formula> (388)
C4H8N3Na2O5P

>  <MolWeight> (388)
255.076721

>  <Cat> (388)
S4770

>  <Name> (388)
Creatine phosphate disodium salt

>  <Synonyms> (388)
Phosphocreatine disodium salt

>  <Target> (388)
Others

>  <Form> (388)
disodium salt

>  <CAS> (388)
922-32-7

>  <URL> (388)
http://selleckchem.com/products/creatine-phosphate-disodium-salt.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/01162510122D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.5277    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    4.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    9.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   10.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    8.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    9.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831    8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   10.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    7.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6760    8.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826   11.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2927   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6151   13.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   13.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   12.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   13.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   13.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
 16 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 31  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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (389)
8262

>  <Formula> (389)
C33H36N4O6

>  <MolWeight> (389)
584.66214

>  <Cat> (389)
S5116

>  <Name> (389)
Bilibubin

>  <Synonyms> (389)
Bilirubin

>  <Target> (389)
Others

>  <Form> (389)
free base

>  <CAS> (389)
635-65-4

>  <URL> (389)
http://selleckchem.com/products/bilibubin.html

$$$$
S4821 Glycine.cdx
csChFnd80/01162510122D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4255    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (390)
8264

>  <Formula> (390)
C2H5NO2

>  <MolWeight> (390)
75.0666

>  <Cat> (390)
S4821

>  <Name> (390)
Glycine

>  <Synonyms> (390)
2-Aminoacetic acid, Aminoacetic acid, Glycocoll

>  <Target> (390)
Others

>  <Form> (390)
free base

>  <CAS> (390)
56-40-6

>  <URL> (390)
http://selleckchem.com/products/glycine.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/01162510122D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (391)
8265

>  <Formula> (391)
C6H9N3O2

>  <MolWeight> (391)
155.15456

>  <Cat> (391)
S3989

>  <Name> (391)
L-?Histidine

>  <Synonyms> (391)
Glyoxaline-5-alanine

>  <Target> (391)
Others

>  <Form> (391)
free base

>  <CAS> (391)
71-00-1

>  <URL> (391)
https://www.selleckchem.com/products/l-histidine.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/01162510122D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (392)
8269

>  <Formula> (392)
C19H14ClNO4

>  <MolWeight> (392)
355.77176

>  <Cat> (392)
S5249

>  <Name> (392)
Coptisine chloride

>  <Synonyms> (392)
Q-100696, NSC-119754

>  <Target> (392)
IDO/TDO

>  <Form> (392)
chloride

>  <CAS> (392)
6020-18-4

>  <URL> (392)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/01162510122D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (393)
8280

>  <Formula> (393)
C9H14N4O3

>  <MolWeight> (393)
226.23246

>  <Cat> (393)
S5226

>  <Name> (393)
L-carnosine

>  <Synonyms> (393)
Karnozin

>  <Target> (393)
Others

>  <Form> (393)
free base

>  <CAS> (393)
305-84-0

>  <URL> (393)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5549 DL-Arginine.cdx
csChFnd80/01162510122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (394)
8304

>  <Formula> (394)
C6H14N4O2

>  <MolWeight> (394)
174.20096

>  <Cat> (394)
S5549

>  <Name> (394)
DL-Arginine

>  <Synonyms> (394)
N/A

>  <Target> (394)
Others

>  <Form> (394)
free base

>  <CAS> (394)
7200-25-1

>  <URL> (394)
http://selleckchem.com/products/dl-arginine.html

$$$$
S5571 L-Asparagine.cdx
csChFnd80/01162510122D

  9  8  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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (395)
8305

>  <Formula> (395)
C4H8N2O3

>  <MolWeight> (395)
132.11792

>  <Cat> (395)
S5571

>  <Name> (395)
L-Asparagine

>  <Synonyms> (395)
2-Aminosuccinamic acid, alpha-aminosuccinamic acid

>  <Target> (395)
Others

>  <Form> (395)
free base

>  <CAS> (395)
70-47-3

>  <URL> (395)
http://selleckchem.com/products/l-asparagine.html

$$$$
S5628 L-Valine.cdx
csChFnd80/01162510122D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (396)
8309

>  <Formula> (396)
C5H11NO2

>  <MolWeight> (396)
117.14634

>  <Cat> (396)
S5628

>  <Name> (396)
L-Valine

>  <Synonyms> (396)
N/A

>  <Target> (396)
Others

>  <Form> (396)
free base

>  <CAS> (396)
72-18-4

>  <URL> (396)
http://selleckchem.com/products/l-valine.html

$$$$
S5629 L-Proline.cdx
csChFnd80/01162510122D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2155    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (397)
8310

>  <Formula> (397)
C5H9NO2

>  <MolWeight> (397)
115.13046

>  <Cat> (397)
S5629

>  <Name> (397)
L-Proline

>  <Synonyms> (397)
N/A

>  <Target> (397)
Others

>  <Form> (397)
free base

>  <CAS> (397)
147-85-3

>  <URL> (397)
http://selleckchem.com/products/l-proline.html

$$$$
S5630 L-lysine.cdx
csChFnd80/01162510122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    3.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (398)
8311

>  <Formula> (398)
C6H14N2O2

>  <MolWeight> (398)
146.18756

>  <Cat> (398)
S5630

>  <Name> (398)
L-lysine

>  <Synonyms> (398)
N/A

>  <Target> (398)
Others

>  <Form> (398)
free base

>  <CAS> (398)
56-87-1

>  <URL> (398)
http://selleckchem.com/products/l-lysine.html

$$$$
S5631 L-Alanine.cdx
csChFnd80/01162510122D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2138    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (399)
8312

>  <Formula> (399)
C3H7NO2

>  <MolWeight> (399)
89.09318

>  <Cat> (399)
S5631

>  <Name> (399)
L-Alanine

>  <Synonyms> (399)
N/A

>  <Target> (399)
Others

>  <Form> (399)
free base

>  <CAS> (399)
56-41-7

>  <URL> (399)
http://selleckchem.com/products/l-alanine.html

$$$$
S5632 L-aspartic Acid.cdx
csChFnd80/01162510122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (400)
8313

>  <Formula> (400)
C4H7NO4

>  <MolWeight> (400)
133.10268

>  <Cat> (400)
S5632

>  <Name> (400)
L-aspartic Acid

>  <Synonyms> (400)
N/A

>  <Target> (400)
Others

>  <Form> (400)
free base

>  <CAS> (400)
56-84-8

>  <URL> (400)
http://selleckchem.com/products/l-aspartic-acid.html

$$$$
S5633 L-methionine.cdx
csChFnd80/01162510122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8508    1.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0636    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  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> (401)
8314

>  <Formula> (401)
C5H11NO2S

>  <MolWeight> (401)
149.21134

>  <Cat> (401)
S5633

>  <Name> (401)
L-methionine

>  <Synonyms> (401)
N/A

>  <Target> (401)
Others

>  <Form> (401)
free base

>  <CAS> (401)
63-68-3

>  <URL> (401)
http://selleckchem.com/products/l-methionine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/01162510122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4998    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (402)
8315

>  <Formula> (402)
C6H14N4O2

>  <MolWeight> (402)
174.20096

>  <Cat> (402)
S5634

>  <Name> (402)
L-arginine

>  <Synonyms> (402)
N/A

>  <Target> (402)
Others

>  <Form> (402)
free base

>  <CAS> (402)
74-79-3

>  <URL> (402)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/01162510122D

  7  6  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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (403)
8316

>  <Formula> (403)
C3H7NO2S

>  <MolWeight> (403)
121.15818

>  <Cat> (403)
S5635

>  <Name> (403)
L-cysteine

>  <Synonyms> (403)
N/A

>  <Target> (403)
Others

>  <Form> (403)
free base

>  <CAS> (403)
52-90-4

>  <URL> (403)
http://selleckchem.com/products/l-cysteine.html

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/01162510122D

 10  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (404)
8322

>  <Formula> (404)
C5H13ClN2O2

>  <MolWeight> (404)
168.62192

>  <Cat> (404)
S4653

>  <Name> (404)
L-Ornithine hydrochloride

>  <Synonyms> (404)
(S)-2,5-Diaminopentanoic acid

>  <Target> (404)
Others

>  <Form> (404)
free base

>  <CAS> (404)
3184-13-2

>  <URL> (404)
https://www.selleckchem.com/products/l-ornithine-hydrochloride.html

$$$$
S9345 Disodium 5'-Inosinate.cdx
csChFnd80/01162510122D

 25 25  0  0  0  0  0  0  0  0999 V2000
    9.1359    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2686    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    5.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4012    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6686    5.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9718    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1947    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    6.6531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    5.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.6988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    5.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    3.3673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0178    6.0302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1404    6.0706    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3826    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (405)
8336

>  <Formula> (405)
C10H11N4Na2O8P

>  <MolWeight> (405)
392.169641

>  <Cat> (405)
S9345

>  <Name> (405)
Disodium 5'-Inosinate

>  <Target> (405)
Others

>  <Form> (405)
free base

>  <CAS> (405)
4691-65-0

>  <URL> (405)
https://www.selleckchem.com/products/disodium-5-Inosinate.html

$$$$
S9430 Tomatidine.cdx
csChFnd80/01162510122D

 37 41  0  0  0  0  0  0  0  0999 V2000
   10.7826    6.6746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    6.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7711    5.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826    8.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    5.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5403    5.4928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3177    7.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7398    4.7859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9994    8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    4.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7398    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3177    3.4128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1011    5.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    6.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4213    8.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    2.8391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8845    4.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    3.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1011    1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.7115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8845    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    1.3385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4509    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.3385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    4.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    4.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352    2.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    4.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575    1.7613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  6  0  0  0
  8 12  1  0  0  0  0
  8 32  1  6  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  0  0  0  0
 14 33  1  6  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  1  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (406)
8339

>  <Formula> (406)
C27H46ClNO2

>  <MolWeight> (406)
452.11264

>  <Cat> (406)
S9430

>  <Name> (406)
Tomatidine Hydrochloride

>  <Target> (406)
Immunology & Inflammation related

>  <Form> (406)
Hydrochloride

>  <CAS> (406)
6192-62-7

>  <URL> (406)
https://www.selleckchem.com/products/tomatidine.html

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/01162510122D

 10  9  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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (407)
8348

>  <Formula> (407)
C6H13NO3

>  <MolWeight> (407)
147.17232

>  <Cat> (407)
S9062

>  <Name> (407)
4-Hydroxyisoleucine

>  <Synonyms> (407)
(2S, 3R)-2-Amino-4-hydroxy-3-methylpentanoic acid

>  <Target> (407)
Others

>  <Form> (407)
free base

>  <CAS> (407)
781658-23-9

>  <URL> (407)
https://www.selleckchem.com/products/4-hydroxyisoleucine.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/01162510122D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    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
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
  8  4  1  0  0  0  0
M  END
>  <Mol_ID> (408)
8359

>  <Formula> (408)
C9H11N5O3

>  <MolWeight> (408)
237.21534

>  <Cat> (408)
S5577

>  <Name> (408)
6-Biopterin

>  <Synonyms> (408)
L-Biopterin, L-Erythro-Biopterin

>  <Target> (408)
NOS

>  <Form> (408)
free base

>  <CAS> (408)
22150-76-1

>  <URL> (408)
https://www.selleckchem.com/products/6-biopterin.html

$$$$
S9344 DL-Methionine.cdx
csChFnd80/01162510122D

  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> (409)
8363

>  <Formula> (409)
C5H11NO2S

>  <MolWeight> (409)
149.21134

>  <Cat> (409)
S9344

>  <Name> (409)
DL-Methionine

>  <Target> (409)
Antiviral

>  <Form> (409)
free base

>  <CAS> (409)
59-51-8

>  <URL> (409)
https://www.selleckchem.com/products/dl-methionine.html

$$$$
S9353 L-serine.cdx
csChFnd80/01162510122D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    1.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (410)
8364

>  <Formula> (410)
C3H7NO3

>  <MolWeight> (410)
105.09258

>  <Cat> (410)
S9353

>  <Name> (410)
L-serine

>  <Target> (410)
Others

>  <Form> (410)
free base

>  <CAS> (410)
56-45-1

>  <URL> (410)
https://www.selleckchem.com/products/l-serine.html

$$$$

csChFnd80/01162510122D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.6334    2.0933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    2.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8495    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (411)
8365

>  <Formula> (411)
C4H10N2O4

>  <MolWeight> (411)
150.1332

>  <Cat> (411)
S4950

>  <Name> (411)
L(+)-Asparagine monohydrate

>  <Synonyms> (411)
N/A

>  <Target> (411)
Others

>  <Form> (411)
monohydrate

>  <CAS> (411)
5794-13-8

>  <URL> (411)
http://www.selleckchem.com/products/l-asparagine-monohydrate.html

$$$$

csChFnd80/01162510122D

  8  7  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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (412)
8366

>  <Formula> (412)
C4H9NO3

>  <MolWeight> (412)
119.11916

>  <Cat> (412)
S4951

>  <Name> (412)
L-Threonine

>  <Synonyms> (412)
N/A

>  <Target> (412)
Others

>  <Form> (412)
Free Base

>  <CAS> (412)
72-19-5

>  <URL> (412)
http://www.selleckchem.com/products/l-threonine.html

$$$$

csChFnd80/01162510122D

  6  5  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  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> (413)
8368

>  <Formula> (413)
C3H7NO2

>  <MolWeight> (413)
89.09318

>  <Cat> (413)
S5526

>  <Name> (413)
¦Â-Alanine

>  <Synonyms> (413)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (413)
Others

>  <Form> (413)
Free Base

>  <CAS> (413)
107-95-9

>  <URL> (413)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/01162510122D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.6550    1.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2463    3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    3.0273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4208    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (414)
8377

>  <Formula> (414)
C5H9NO3

>  <MolWeight> (414)
131.12986

>  <Cat> (414)
S5820

>  <Name> (414)
L-Hydroxyproline

>  <Synonyms> (414)
trans-4-Hydroxy-L-proline

>  <Target> (414)
Others

>  <Form> (414)
Free Base

>  <CAS> (414)
51-35-4

>  <URL> (414)
http://www.selleckchem.com/products/l-hydroxyproline.html

$$$$

csChFnd80/01162510122D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.0970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2711    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (415)
8383

>  <Formula> (415)
C9H10INO3

>  <MolWeight> (415)
307.08507

>  <Cat> (415)
S6044

>  <Name> (415)
H-Tyr(3-I)-OH

>  <Synonyms> (415)
3-Iodo-L-tyrosine

>  <Target> (415)
Hydroxylase

>  <Form> (415)
free base

>  <CAS> (415)
70-78-0

>  <URL> (415)
http://www.selleck.cn/products/h-tyr-3-I-oh.html

$$$$

csChFnd80/01162510122D

 13 12  0  0  0  0  0  0  0  0999 V2000
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (416)
8393

>  <Formula> (416)
C7H16N4O2

>  <MolWeight> (416)
188.22754

>  <Cat> (416)
S6109

>  <Name> (416)
H-HoArg-OH

>  <Synonyms> (416)
L-homoarginine

>  <Target> (416)
phosphatase

>  <Form> (416)
free base

>  <CAS> (416)
156-86-5

>  <URL> (416)
http://www.selleck.cn/products/h-hoarg-oh.html

$$$$

csChFnd80/01162510122D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8624    3.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8624    2.1075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    5.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (417)
8394

>  <Formula> (417)
C7H14N2O3

>  <MolWeight> (417)
174.19766

>  <Cat> (417)
S6116

>  <Name> (417)
N-Acetylornithine

>  <Synonyms> (417)
N/A

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <CAS> (417)
6205-08-9

>  <URL> (417)
http://www.selleck.cn/products/n-acetylornithine.html

$$$$

csChFnd80/01162510122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (418)
8400

>  <Formula> (418)
C5H11N3O2

>  <MolWeight> (418)
145.15974

>  <Cat> (418)
S6137

>  <Name> (418)
4-Guanidinobutanoic acid

>  <Synonyms> (418)
4-Guanidinobutanoate, gamma-Guanidinobutyric acid, gamma-Guanidinobutanoate

>  <Target> (418)
Others

>  <Form> (418)
free base

>  <CAS> (418)
463-00-3

>  <URL> (418)
http://www.selleck.cn/products/4-guanidinobutanoic-acid.html

$$$$

csChFnd80/01162510122D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (419)
8408

>  <Formula> (419)
C3H7NO3

>  <MolWeight> (419)
105.09258

>  <Cat> (419)
S6224

>  <Name> (419)
(R)-Serine

>  <Synonyms> (419)
N/A

>  <Target> (419)
NMDAR

>  <Form> (419)
free base

>  <CAS> (419)
312-84-5

>  <URL> (419)
http://www.selleck.cn/products/r-serine.html

$$$$

csChFnd80/01162510122D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (420)
8410

>  <Formula> (420)
C5H9NO4

>  <MolWeight> (420)
147.12926

>  <Cat> (420)
S6266

>  <Name> (420)
(S)-Glutamic acid

>  <Synonyms> (420)
L-Glutamic acid

>  <Target> (420)
GluR

>  <Form> (420)
free base

>  <CAS> (420)
56-86-0

>  <URL> (420)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/01162510122D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4221    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4362    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    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
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (421)
8414

>  <Formula> (421)
C6H11NO2

>  <MolWeight> (421)
129.15704

>  <Cat> (421)
S6302

>  <Name> (421)
L(-)-Pipecolinic acid

>  <Synonyms> (421)
L-Homoproline

>  <Target> (421)
Others

>  <Form> (421)
free base

>  <CAS> (421)
3105-95-1

>  <URL> (421)
http://www.selleck.cn/products/l-pipecolinic-acid.html

$$$$

csChFnd80/01162510122D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4233    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (422)
8418

>  <Formula> (422)
C6H11NO2

>  <MolWeight> (422)
129.15704

>  <Cat> (422)
S6322

>  <Name> (422)
Pipecolic acid

>  <Synonyms> (422)
piperidine-2-carboxylic acid

>  <Target> (422)
Immunology & Inflammation related

>  <Form> (422)
free base

>  <CAS> (422)
535-75-1

>  <URL> (422)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/01162510122D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (423)
8421

>  <Formula> (423)
C5H11NO2

>  <MolWeight> (423)
117.14634

>  <Cat> (423)
S6334

>  <Name> (423)
DL-Norvaline

>  <Synonyms> (423)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (423)
Arginase

>  <Form> (423)
free base

>  <CAS> (423)
760-78-1

>  <URL> (423)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/01162510122D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  1  0  0  0
M  END
>  <Mol_ID> (424)
9689

>  <Formula> (424)
C3H7NO2

>  <MolWeight> (424)
89.09318

>  <Cat> (424)
S3203

>  <Name> (424)
D-Alanine

>  <Synonyms> (424)
Ala, (R)-Alanine, Ba 2776, D-¦Á-Alanine, NSC 158286

>  <Target> (424)
NMDAR

>  <Form> (424)
free base

>  <CAS> (424)
338-69-2

>  <URL> (424)
http://www.selleckchem.com/products/d-alanine.html

$$$$

csChFnd80/01162510122D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (425)
9691

>  <Formula> (425)
C19H18NO4+

>  <MolWeight> (425)
324.35052

>  <Cat> (425)
S3299

>  <Name> (425)
Demethyleneberberine

>  <Synonyms> (425)
DMB

>  <Target> (425)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (425)
free base

>  <CAS> (425)
25459-91-0

>  <URL> (425)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/01162510122D

  8  7  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (426)
9714

>  <Formula> (426)
C4H9NO3

>  <MolWeight> (426)
119.11916

>  <Cat> (426)
S3118

>  <Name> (426)
L-Homoserine

>  <Synonyms> (426)
L-Hse

>  <Target> (426)
Others

>  <Form> (426)
Free Base

>  <CAS> (426)
672-15-1

>  <URL> (426)
https://www.selleckchem.com/products/l-homoserine.html

$$$$

csChFnd80/01162510122D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.0040    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    2.1000    0.0000 N   0  3  0  0  0  4  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200    7.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6817    6.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    7.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (427)
9814

>  <Formula> (427)
C19H14ClNO4

>  <MolWeight> (427)
355.77176

>  <Cat> (427)
E0831

>  <Name> (427)
Pseudocoptisine?chloride

>  <Synonyms> (427)
Isocoptisine chloride

>  <Target> (427)
AChR

>  <Form> (427)
Chloride

>  <CAS> (427)
30044-78-1

>  <URL> (427)
http://www.selleckchem.com/products/pseudocoptisine-chloride.html

$$$$

csChFnd80/01162510122D

 35 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0352    4.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    5.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215    6.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7425    7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099    6.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502    7.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    5.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 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
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  1  0  0  0
  2 26  1  1  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 23 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 35  1  6  0  0  0
M  END
>  <Mol_ID> (428)
9816

>  <Formula> (428)
C27H43NO2

>  <MolWeight> (428)
413.63582

>  <Cat> (428)
S3309

>  <Name> (428)
Solasodine

>  <Synonyms> (428)
Purapuridine, Solancarpidine, Solasodin, Salasodine, Salasdine

>  <Target> (428)
Akt,MicroRNA,MMP,PI3K

>  <Form> (428)
free base

>  <CAS> (428)
126-17-0

>  <URL> (428)
http://www.selleckchem.com/products/solasodine.html

$$$$

csChFnd80/01162510122D

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.8484    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    9.9415    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   11.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   10.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   10.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    9.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813    8.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0938    9.6872    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.3063   10.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939    8.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938   10.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187    9.6872    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.7311    8.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187   10.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8187    8.4748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9437    9.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2620    6.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2412    6.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2953   11.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4724   12.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6877   11.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    7.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2408    8.5162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3102    7.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    9.5566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4565    8.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3714    6.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    4.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    5.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    3.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407    4.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    4.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733    3.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365    2.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1560    8.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4350    9.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3024    7.5949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3719    8.5162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6718    7.3038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7641    8.6625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3336    9.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5871    7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7258   10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9793    7.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5487    8.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 25  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
 27  6  1  6  0  0  0
  7  8  1  0  0  0  0
 28  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 38 17  1  1  0  0  0
 18 35  1  0  0  0  0
 40 19  1  6  0  0  0
 42 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  1  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
>  <Mol_ID> (429)
9859

>  <Formula> (429)
C21H28N7NaO17P3

>  <MolWeight> (429)
766.394773

>  <Cat> (429)
E4420

>  <Name> (429)
NADP?sodium?salt

>  <Synonyms> (429)
Sodium NADP

>  <Target> (429)
Others

>  <Form> (429)
sodium?salt

>  <CAS> (429)
1184-16-3

>  <URL> (429)
https://www.selleckchem.com/products/nadp.html

$$$$

csChFnd80/01162510122D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (430)
9869

>  <Formula> (430)
C4H9NO3

>  <MolWeight> (430)
119.11916

>  <Cat> (430)
E4107

>  <Name> (430)
DL-Threonine

>  <Synonyms> (430)
DL-Threonine

>  <Target> (430)
Others

>  <Form> (430)
Amino acid

>  <CAS> (430)
80-68-2

>  <URL> (430)
https://www.selleckchem.com/products/dl-threonine.html

$$$$

csChFnd80/01162510122D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4250    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.1553    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    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  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  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
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (431)
9882

>  <Formula> (431)
C11H12N2O2

>  <MolWeight> (431)
204.22518

>  <Cat> (431)
E4180

>  <Name> (431)
DL-Tryptophan

>  <Synonyms> (431)
(¡À)-Tryptophan

>  <Target> (431)
Others

>  <Form> (431)
amino acid

>  <CAS> (431)
54-12-6

>  <URL> (431)
https://www.selleckchem.com/products/dl-tryptophan.html

$$$$

csChFnd80/01162510122D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (432)
9884

>  <Formula> (432)
C4H8N2O3

>  <MolWeight> (432)
132.11792

>  <Cat> (432)
E4221

>  <Name> (432)
DL-Asparagine

>  <Target> (432)
Others

>  <Form> (432)
amino acid

>  <CAS> (432)
3130-87-8

>  <URL> (432)
https://www.selleckchem.com/products/dl-asparagine.html

$$$$

csChFnd80/01162510122D

  9  8  0  0  1  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    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    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (433)
9889

>  <Formula> (433)
C6H13NO2

>  <MolWeight> (433)
131.17292

>  <Cat> (433)
E4258

>  <Name> (433)
L-Norleucine

>  <Synonyms> (433)
L-Norleucine

>  <Target> (433)
Endogenous Metabolite

>  <Form> (433)
Acid

>  <CAS> (433)
327-57-1

>  <URL> (433)
https://www.selleckchem.com/products/l-norleucine.html

$$$$

csChFnd80/01162510122D

 10  9  0  0  1  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (434)
9901

>  <Formula> (434)
C5H9NO4

>  <MolWeight> (434)
147.12926

>  <Cat> (434)
E4350

>  <Name> (434)
D-Glutamic acid

>  <Synonyms> (434)
D-Glutamic acid

>  <Target> (434)
Endogenous Metabolite

>  <Form> (434)
Acid

>  <CAS> (434)
6893-26-1

>  <URL> (434)
https://www.selleckchem.com/products/d-glutamic-acid.html

$$$$

csChFnd80/01162510122D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  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  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (435)
9914

>  <Formula> (435)
C12H10N4O2

>  <MolWeight> (435)
242.2334

>  <Cat> (435)
E4519

>  <Name> (435)
Lumichrome

>  <Synonyms> (435)
Lumichrome

>  <Target> (435)
Others

>  <Form> (435)
free base

>  <CAS> (435)
1086-80-2

>  <URL> (435)
https://www.selleckchem.com/products/lumichrome.html

$$$$
