Mrv1572004021622092D          

 23 24  0  0  0  0            999 V2000
    0.4271    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -2.5536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.6385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    0.4911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 23 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001822

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H]\C(CCN(C)C)=C1\C2=CC=CC=C2CSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;

> <INCHI_KEY>
XUPZAARQDNSRJB-SJDTYFKWSA-N

> <FORMULA>
C19H22ClNS

> <MOLECULAR_WEIGHT>
331.9

> <EXACT_MASS>
331.1161486

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13666713113277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[(2E)-9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propyl})amine hydrochloride

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.522084514333333

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738579972804

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.5897

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-dothiepin hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001822

> <NAME>
Dosulepin hydrochloride

> <DRUG_DRUGBANK_ID>
DB09167

> <DRUG_NAME>
Dosulepin

> <CAS_NUMBER>
897-15-4

> <UNII>
3H0042311V

$$$$