Mrv1909 02112116192D          

 26 27  0  0  0  0            999 V2000
    2.2128   -1.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -1.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    0.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5345    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    0.1749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    2.4923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  7  6  1  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  6  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 13 18  1  0  0  0  0
 22 26  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000029

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1

> <INCHI_KEY>
FDEODCTUSIWGLK-RSAXXLAASA-N

> <FORMULA>
C16H18ClNO6S2

> <MOLECULAR_WEIGHT>
419.9

> <EXACT_MASS>
419.0264064

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005829362888560915

> <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; sulfuric acid

> <JCHEM_LOGP>
4.031763907999999

> <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

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000029

> <NAME>
Clopidogrel bisulfate

> <DRUG_DRUGBANK_ID>
DB00758

> <DRUG_NAME>
Clopidogrel

> <CAS_NUMBER>
120202-66-6

> <UNII>
08I79HTP27

$$$$