Mrv1572004121621022D          

 21 23  0  0  0  0            999 V2000
   -0.2849    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    1.9553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -1.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -0.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9 13  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  2  0  0  0  0
 12  2  2  0  0  0  0
 13 10  1  0  0  0  0
 14  5  2  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  2  0  0  0  0
  4  8  1  0  0  0  0
 21 15  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09167

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NS/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/b17-11+

> <INCHI_KEY>
PHTUQLWOUWZIMZ-GZTJUZNOSA-N

> <FORMULA>
C19H21NS

> <MOLECULAR_WEIGHT>
295.44

> <EXACT_MASS>
295.139470854

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56803602204005

> <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

> <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>
104.58970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-dothiepin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09167

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dosulepin

> <SYNONYMS>
(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine; 11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin; Dosulepin; Dosulepina; Dosulépine; Dosulepinum; Dothiepin; trans-dothiepin

> <INTERNATIONAL_BRANDS>
Depropin; Dopress; Dothip; Dothitab; Dotopine; Elate; Espin; Harmomed; Othtric; Prothiaden; Qualiaden; Singsong; Thaden; Vick-Thiaden

> <SALTS>
Dosulepin hydrochloride

$$$$