Mrv1909 02092002432D          

 21 23  0  0  0  0            999 V2000
   -1.1361   -0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    1.5051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    1.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.5606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4672    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -0.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    2.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   -0.4267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  1  1  0  0  0  0
 10 12  1  0  0  0  0
  4  5  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  6  5  1  0  0  0  0
 10 15  1  6  0  0  0
  7  8  1  0  0  0  0
 12 16  1  0  0  0  0
  2  3  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  2  0  0  0  0
 17 18  2  0  0  0  0
  7  4  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08598

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CN2C(=S)NC3=CC(Cl)=CC(CN1CC=C(C)C)=C23

> <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>
RCSLUNOLLUVOOG-NSHDSACASA-N

> <FORMULA>
C16H20ClN3S

> <MOLECULAR_WEIGHT>
321.868

> <EXACT_MASS>
321.106646052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23157720127492523

> <JCHEM_AVERAGE_POLARIZABILITY>
35.611995492172206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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(13),5,7-triene-2-thione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
4.232015945666666

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.723328509265935

> <JCHEM_PKA_STRONGEST_BASIC>
6.483691426841779

> <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>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08598

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R-82913

$$$$