S11
  Mrv0541 02241214082D          

 29 31  0  0  0  0            999 V2000
    1.6663   -0.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.5103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -2.6727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    0.1695    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    2.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    2.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08502

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(SC2=CC(Cl)=CC(Cl)=C2)N(CC2=CC=NC=C2)C(COC(N)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)

> <INCHI_KEY>
YQXCVAGCMNFUMQ-UHFFFAOYSA-N

> <FORMULA>
C20H20Cl2N4O2S

> <MOLECULAR_WEIGHT>
451.369

> <EXACT_MASS>
450.068402008

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.028543544359373743

> <JCHEM_AVERAGE_POLARIZABILITY>
45.43414012145611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[(3,5-dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-[(pyridin-4-yl)methyl]-1H-imidazol-2-yl}methyl carbamate

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.859671229666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.86159202461116

> <JCHEM_PKA_STRONGEST_BASIC>
5.472198696569444

> <JCHEM_POLAR_SURFACE_AREA>
83.03

> <JCHEM_REFRACTIVITY>
115.67619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08502

> <SECONDARY_ACCESSION_NUMBERS>
DB06456

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Capravirine

> <SYNONYMS>
Capravirina; Capravirine; Capravirinum

$$$$