TBO
  Mrv0541 02241214122D          

 22 24  0  0  0  0            999 V2000
   -1.4120   -2.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -3.1004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -1.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -0.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5712    0.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.9339    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    2.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -1.2434    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 13  1  0  0  0  0
 12 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>
DB08600

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
InChIKey=ZNFFMCYSMBXZQU-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.302264455074884

> <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)-7-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>
3.23

> <JCHEM_LOGP>
4.077432421579406

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
321.868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.229831849797066

> <JCHEM_PKA_STRONGEST_BASIC>
6.5347217929229915

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
96.0171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-7-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>
DB08600

> <DRUG_GROUPS>
experimental

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

$$$$