65B
  Mrv0541 02241213162D          

 28 30  0  0  0  0            999 V2000
    2.0516   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    0.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    0.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    0.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    1.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    2.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    2.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -4.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    1.6979    0.0000 Br  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
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  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
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  3  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_ID>
DB06414

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

> <INCHI_KEY>
PYGWGZALEOIKDF-UHFFFAOYSA-N

> <FORMULA>
C20H15BrN6O

> <MOLECULAR_WEIGHT>
435.277

> <EXACT_MASS>
434.049071779

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00020891295030102657

> <JCHEM_AVERAGE_POLARIZABILITY>
41.08741525882969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
5.536511323000001

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.91307675872851

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.991133725533844

> <JCHEM_PKA_STRONGEST_BASIC>
3.492846536920332

> <JCHEM_POLAR_SURFACE_AREA>
120.63999999999999

> <JCHEM_REFRACTIVITY>
111.87110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06414

> <SECONDARY_ACCESSION_NUMBERS>
DB07191

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etravirine

> <SYNONYMS>
Etravirina; Etravirine

> <PRODUCTS>
Etravirine; Intelence

$$$$