6451164
  -OEChem-02132014333D

 46 48  0     0  0  0  0  0  0999 V2000
    0.6257   -0.0275    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    0.9002   -0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    1.8542   -0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    3.2821   -0.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6049   -1.2663   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6913   -3.6249    0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -0.1552    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -0.3361   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -0.1041    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -0.4118    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -0.4639   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -0.2320    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -0.3963   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    0.0872    2.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.0955   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -0.5445    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    2.3363   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    2.0200   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    0.7162   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    3.4042   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056    0.8213    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -0.5147   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -1.0876   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -0.3043    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -1.6404   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1660   -1.5353   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   -1.1848   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -2.6877    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -0.5810   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -0.1914    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.9075    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -0.6815   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -1.1429   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.5815   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.0256    3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    1.0908    2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.6581    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146   -0.1767    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    2.4990   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    2.7384   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    4.4185   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751    1.7746    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -0.6337   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414   -1.4942   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6208   -0.2063    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -2.5913   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 40  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5 27  3  0  0  0  0
  6 28  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 23  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08864

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YIBOMRUWOWDFLG-ONEGZZNKSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+

> <INCHI_KEY>
YIBOMRUWOWDFLG-ONEGZZNKSA-N

> <FORMULA>
C22H18N6

> <MOLECULAR_WEIGHT>
366.4185

> <EXACT_MASS>
366.159294606

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0029134918401656

> <JCHEM_AVERAGE_POLARIZABILITY>
40.63456560155651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-({4-[(1E)-2-cyanoeth-1-en-1-yl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
5.473225503

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.3341386857268

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.426096450925945

> <JCHEM_PKA_STRONGEST_BASIC>
4.443565181146374

> <JCHEM_POLAR_SURFACE_AREA>
97.41999999999999

> <JCHEM_REFRACTIVITY>
111.73939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rilpivirine

> <JCHEM_VEBER_RULE>
0

$$$$