Mrv1909 08132015352D          

 22 23  0  0  0  0            999 V2000
   -1.0717    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.5958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  7 21  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002973

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNS.ClH/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;1H/b14-7-;

> <INCHI_KEY>
YWKRLOSRDGPEJR-KIUKIJHYSA-N

> <FORMULA>
C18H19Cl2NS

> <MOLECULAR_WEIGHT>
352.32

> <EXACT_MASS>
351.0615262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982681559309354

> <JCHEM_AVERAGE_POLARIZABILITY>
35.77120298602456

> <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 hydrochloride

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.065966363

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002973

> <NAME>
Chlorprothixene hydrochloride

> <DRUG_DRUGBANK_ID>
DB01239

> <DRUG_NAME>
Chlorprothixene

> <CAS_NUMBER>
6469-93-8

> <UNII>
268KCR965N

$$$$