P63
  Mrv0541 02241214022D          

 29 32  0  0  0  0            999 V2000
   -2.3242    0.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.3767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.3767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    2.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    3.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 24  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  3  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08362

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC=CC(NC2=NC3=C(C=NN3C(NC3=CC=CC=C3)=N2)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)

> <INCHI_KEY>
QVKXQLGRDOMAGC-UHFFFAOYSA-N

> <FORMULA>
C20H16N8O

> <MOLECULAR_WEIGHT>
384.394

> <EXACT_MASS>
384.144707174

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0761791860241962e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06384446637921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.3031471126666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.612529123191292

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.680889803928803

> <JCHEM_PKA_STRONGEST_BASIC>
0.06521618473327133

> <JCHEM_POLAR_SURFACE_AREA>
120.03

> <JCHEM_REFRACTIVITY>
119.92400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08362

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE

$$$$