Mrv1652307041722172D          

 22 24  0  0  0  0            999 V2000
   -0.2854    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    1.9589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    2.6592    0.0000 O   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
  4 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01519

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC\C=C1/C2=CC=CC=C2CS(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

> <INCHI_KEY>
NBNPVRZHUPMVQS-GZTJUZNOSA-N

> <FORMULA>
C19H21NOS

> <MOLECULAR_WEIGHT>
311.44

> <EXACT_MASS>
311.134385474

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.313194008435445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[3-(dimethylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.8832491963333338

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47894869231717

> <JCHEM_PKA_STRONGEST_BASIC>
9.060738670054455

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
106.11540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[3-(dimethylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01519

> <NAME>
Dosulepin S-oxide

> <UNII>
4L9S2WE89J

$$$$