Mrv0541 05291309392D          

 22 24  0  0  1  0            999 V2000
    2.3645    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.6952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -1.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  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
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00758

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1

> <INCHI_KEY>
GKTWGGQPFAXNFI-HNNXBMFYSA-N

> <FORMULA>
C16H16ClNO2S

> <MOLECULAR_WEIGHT>
321.822

> <EXACT_MASS>
321.059027158

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00582936288856088

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18603216829814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.031763907999999

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.768160159712401

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
84.92699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00758

> <SECONDARY_ACCESSION_NUMBERS>
APRD00444

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clopidogrel

> <SYNONYMS>
(+)-Clopidogrel; Clopidogrel; Clopidogrelum

> <PRODUCTS>
Abbott-clopidogrel; Accel-clopidogrel; Act Clopidogrel; Ag-clopidogrel; Apo-clopidogrel; Auro-clopidogrel; Bio-clopidogrel; Clopido Grel 1a Pharma; Clopidogre Ratiopharm; Clopidogrel; Clopidogrel 1a Pharma; Clopidogrel Acino; Clopidogrel Acino Pharma; Clopidogrel Acino Pharma Gmbh; Clopidogrel Apotex; Clopidogrel Bgr; Clopidogrel Bisulfate; Clopidogrel Bms; Clopidogrel Hcs; Clopidogrel Hexal; Clopidogrel Kit; Clopidogrel Krka; Clopidogrel Krka D.D.; Clopidogrel Mylan; Clopidogrel Qualimed; Clopidogrel Ratiopharm; Clopidogrel Ratiopharm Gmbh; Clopidogrel Sandoz; Clopidogrel Tad; Clopidogrel Teva; Clopidogrel Teva Pharma B.V.; Clopidogrel Viatris; Clopidogrel Zentiva; Clopidogrel bisulfate; Clopidogrel/acetylsalicylic Acid Mylan; Clopidogrel/acetylsalicylic Acid Zentiva; Dom-clopidogrel; Duoplavin; Grepid; Ipg-clopidogrel; Iscover; Jamp-clopidogrel; M-clopidogrel; Mar-clopidogrel; Mint-clopidogrel; Mylan-clopidogrel; Nra-clopidogrel; PMS-clopidogrel; Plavi; Plavix; Priva-clopidogrel; Q-clopidogrel; Rbx-clopidogrel; Riva-clopidogrel; Sandoz Clopidogrel; Taro-clopidogrel; Teva-clopidogrel; Torrent-clopidogrel; Zyllt

> <SALTS>
Clopidogrel besilate; Clopidogrel bisulfate; Clopidogrel hydrochloride

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