TB9
  Mrv0541 02241214122D          

 22 24  0  0  0  0            999 V2000
   -1.4676   -2.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -3.1109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -0.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5156    0.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.0527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -1.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  1  0  0  0
  8 22  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08598

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CN2C(=S)NC3=C2C(CN1CC=C(C)C)=CC(Cl)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=RCSLUNOLLUVOOG-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61199550182269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
321.106646052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20ClN3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
4.063070255702881

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
321.868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.106357303768634

> <JCHEM_PKA_STRONGEST_BASIC>
6.555200335496041

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
96.0171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08598

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE

$$$$