60606
  -OEChem-10051719223D

 37 39  0     1  0  0  0  0  0999 V2000
    3.1828    0.3367   -2.3503 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -0.0390    0.3676 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -2.0054    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -2.8681   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.5183   -0.1523 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3355   -1.6995   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.7407   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.6203   -0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7334   -1.7163    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    0.7905   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.3502    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.5352   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    1.9502   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.9665   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    1.6422    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.0167   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    1.0911    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.0831   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    2.1576    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    2.6536    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -3.2141    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.6510   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -1.7067   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    0.8064   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.6407   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -0.6271   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -2.0285    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -2.4443   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    2.9591   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    2.3239    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    0.7146    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    2.4811   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    2.5967    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    3.4827    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -3.1132    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -3.3722    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -4.0632    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00758

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO2S/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/t15-/m0/s1

> <INCHI_KEY>
GKTWGGQPFAXNFI-HNNXBMFYSA-N

> <FORMULA>
C16H16ClNO2S

> <MOLECULAR_WEIGHT>
321.822

> <EXACT_MASS>
321.059027158

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00582936288856088

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18603216829814

> <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

> <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>
4.768160159712401

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
84.92699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$