56848893
  -OEChem-03132017573D

 38 40  0     1  0  0  0  0  0999 V2000
    2.8104    0.6153   -2.5815 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142    1.6498    0.1453 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -2.5472   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0380   -0.4657    0.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428   -2.5518    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -0.1013   -0.0328 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8618    1.3022   -0.5294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7378    1.9241    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    1.3682   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.7395   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -0.1899   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -0.6109   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8039   -0.9044   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    0.3318    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -0.0498    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -2.0006    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.9253   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    0.6020    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    1.7890   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.4656    1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    2.0592    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.8713    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    1.6600   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    1.7173    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    3.0146    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.8921    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    1.6851   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -1.8256   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.5612   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.7607   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -1.9804   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.1469    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.2596   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.6752    2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    2.7314    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -4.1862   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -4.5628   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -3.8794    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00098

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JBSAZVIMJUOBNB-WUJWULDRSA-N/SDF?record_type=3d

> <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

$$$$