PRC
  Mrv0541 02231217152D          

 29 32  0  0  0  0            999 V2000
    2.4196    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    2.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    0.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -2.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -2.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -4.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -5.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -4.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03878

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(NC(=O)C2=CC=CN=C2)C=C1NC1=NC=CC(=N1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)

> <INCHI_KEY>
YWQVBESSYLICRX-UHFFFAOYSA-N

> <FORMULA>
C22H18N6O

> <MOLECULAR_WEIGHT>
382.4179

> <EXACT_MASS>
382.154209228

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0021353439013127576

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65797514826514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.371484282

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.594406789643491

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.690808647311698

> <JCHEM_PKA_STRONGEST_BASIC>
4.334035685553038

> <JCHEM_POLAR_SURFACE_AREA>
92.69

> <JCHEM_REFRACTIVITY>
112.17959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03878

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02657

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide

$$$$