Mrv1718001201809562D          

 32 34  0  0  0  0            999 V2000
   -1.7922    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -0.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0778    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    0.7087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    1.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -1.6086    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    1.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    0.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    0.5287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 15 18  1  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
 15 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002628

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO2S.C6H6O3S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;7-10(8,9)6-4-2-1-3-5-6/h2-5,7,9,15H,6,8,10H2,1H3;1-5H,(H,7,8,9)/t15-;/m0./s1

> <INCHI_KEY>
CUZIJKLLBDXNFV-RSAXXLAASA-N

> <FORMULA>
C22H22ClNO5S2

> <MOLECULAR_WEIGHT>
479.99

> <EXACT_MASS>
479.0627929

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
32.77398667745667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzenesulfonic acid; 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_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.7681601597124015

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
84.92699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenesulfonic acid; clopidogrel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002628

> <NAME>
Clopidogrel besilate

> <DRUG_DRUGBANK_ID>
DB00758

> <DRUG_NAME>
Clopidogrel

> <CAS_NUMBER>
744256-69-7

> <UNII>
BL9VGG8BHW

$$$$