667467
  -OEChem-05281912033D

 39 41  0     0  0  0  0  0  0999 V2000
    2.6052   -3.6035    1.3357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -1.1905   -1.5019 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    1.6923   -0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    0.4591    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    0.9885    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -0.9859    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    0.9429    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    1.3594    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    2.0596   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -1.8155   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    0.2490   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -1.5619    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    2.0490    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -3.1813   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    0.6912   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -2.9231    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    2.4767    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    2.7035   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    1.5197    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -3.7308   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724    1.8017    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    0.0766   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.9101    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.1531   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    3.0365   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    2.4241    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -1.0141    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5894    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -3.8341   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726    0.1740   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    3.3351    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    3.6819   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    2.8181   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.3980   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    2.3651    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    1.4208    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    0.5899    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -4.7923   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    2.1347    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01239

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC\C=C1\C2=CC=CC=C2SC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-

> <INCHI_KEY>
WSPOMRSOLSGNFJ-AUWJEWJLSA-N

> <FORMULA>
C18H18ClNS

> <MOLECULAR_WEIGHT>
315.86

> <EXACT_MASS>
315.0848485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.77120298602418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}dimethylamine

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.065966363

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738430992246

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.65789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorprothixene

> <JCHEM_VEBER_RULE>
1

$$$$