Mrv1652307041722082D          

 20 22  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    0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    1.9552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.1333    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
   -1.5973   -0.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    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 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
M  END
> <DATABASE_ID>
DBMET01516

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10+

> <INCHI_KEY>
FTELXJYVTOFJAI-MHWRWJLKSA-N

> <FORMULA>
C18H19NS

> <MOLECULAR_WEIGHT>
281.42

> <EXACT_MASS>
281.12382079

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.73445803137887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({3-[(2E)-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propyl})amine

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.139036577000001

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.471608785587733

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
99.29500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl({3-[(2E)-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propyl})amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01516

> <NAME>
Northiaden

> <UNII>
Z8W20XLE56

$$$$