Mrv1652307041722182D          

 21 23  0  0  0  0            999 V2000
   -0.2849    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    1.9363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    1.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    2.6353    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 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
  4  8  1  0  0  0  0
 20 15  1  0  0  0  0
 19 14  1  0  0  0  0
  4 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01520

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NOS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-21(20)18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10+

> <INCHI_KEY>
XBXURVRTJAZSCN-MHWRWJLKSA-N

> <FORMULA>
C18H19NOS

> <MOLECULAR_WEIGHT>
297.42

> <EXACT_MASS>
297.11873541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49019230507913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.5002012590000002

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.478957062680095

> <JCHEM_PKA_STRONGEST_BASIC>
10.371608876879241

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
100.82070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[3-(methylamino)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>
DBMET01520

> <NAME>
Northiaden S-oxide

$$$$