Mrv1909 10282220532D          

 22 23  0  0  0  0            999 V2000
    0.0796    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7940    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    1.6986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -0.8998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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  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  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
  8 13  1  0  0  0  0
 17 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002594

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO2S.ClH/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;1H/t15-;/m0./s1

> <INCHI_KEY>
XIHVAFJSGWDBGA-RSAXXLAASA-N

> <FORMULA>
C16H17Cl2NO2S

> <MOLECULAR_WEIGHT>
358.28

> <EXACT_MASS>
357.0357054

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999982945757516

> <JCHEM_AVERAGE_POLARIZABILITY>
33.19362418525707

> <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 hydrochloride

> <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>
4.7681601597124015

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
84.92700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopidogrel hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002594

> <NAME>
Clopidogrel hydrochloride

> <DRUG_DRUGBANK_ID>
DB00758

> <DRUG_NAME>
Clopidogrel

> <CAS_NUMBER>
120202-65-5

> <UNII>
426O7XWS6Y

$$$$