855908
  -OEChem-10051722553D

 33 35  0     0  0  0  0  0  0999 V2000
   -5.3999   -1.3672   -1.2575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    1.6758   -1.2831 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    1.1982    2.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    3.0721   -0.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.5221    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -2.2271    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -0.2038    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -2.1737   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -0.7279   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    0.1308   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    0.8399    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    1.9193   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.8026    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.2599    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -0.2065   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    0.2458    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -0.7136   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -0.2615    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.7412   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -1.3901    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -2.1591    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -1.7482    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -3.2690    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -2.6769   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -2.7244   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -0.7206   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -0.3251   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558    3.8155   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    3.2447   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.2050   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    0.6130    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -1.0846   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -0.2767    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12919

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C(C(=O)C2=CC=C(Cl)C=C2)C2=C(CCCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2

> <INCHI_KEY>
OTZVBZFYMFTYKH-UHFFFAOYSA-N

> <FORMULA>
C15H14ClNOS

> <MOLECULAR_WEIGHT>
291.79

> <EXACT_MASS>
291.0484629

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
30.706850691113075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
5.388849126333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.784765147095241

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
79.82469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$