Mrv1909 03132021572D          

 22 24  0  0  0  0            999 V2000
    0.4226   -0.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8315   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -1.4622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -1.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.5237    0.0000 O   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  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  2  0  0  0  0
  2 10  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  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  1  1  0  0  0  0
 19 15  1  0  0  0  0
 17 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00098

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@@H](N1CCC2SC(=O)C=C2C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,8,13,15H,6-7,9H2,1H3/t13?,15-/m0/s1

> <INCHI_KEY>
JBSAZVIMJUOBNB-WUJWULDRSA-N

> <FORMULA>
C16H16ClNO3S

> <MOLECULAR_WEIGHT>
337.821

> <EXACT_MASS>
337.05394178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03113348138955123

> <JCHEM_AVERAGE_POLARIZABILITY>
33.851766525081786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.8675791276666667

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.456719952176508

> <JCHEM_PKA_STRONGEST_BASIC>
4.421784570216311

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
88.00800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00098

> <NAME>
2-Oxoclopidogrel

> <CAS_NUMBER>
1147350-75-1

> <UNII>
0IX303KU54

$$$$