Mrv1909 02092002422D          

 22 24  0  0  0  0            999 V2000
    1.9332    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8074    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    1.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    2.9516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    2.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -1.0185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -0.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699    2.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  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
  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08600

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=S)N2C[C@H](C)N(CC=C(C)C)CC3=C(Cl)C=CC1=C23

> <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>
ZNFFMCYSMBXZQU-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>
0.2221689989874409

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14829857527294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

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

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.232015945666666

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.843698149065421

> <JCHEM_PKA_STRONGEST_BASIC>
6.459388140151318

> <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>
(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>
DB08600

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tivirapine

> <SYNONYMS>
Tivirapine

$$$$