N4D
  Mrv0541 02241213572D          

 27 30  0  0  0  0            999 V2000
    0.2127   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    3.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    2.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    0.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018    1.4660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    1.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -1.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -1.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -0.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  2  0  0  0  0
  3  8  2  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  2  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08242

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CC(NC2=C3C=NN(C3=NC=N2)C2=CC=CC=C2)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)

> <INCHI_KEY>
OYTBZXSFNNAVKU-UHFFFAOYSA-N

> <FORMULA>
C20H18N6O

> <MOLECULAR_WEIGHT>
358.3965

> <EXACT_MASS>
358.154209228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.914846335100357e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88434518399801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.1440149523333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.669879139230648

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.340074734859432

> <JCHEM_PKA_STRONGEST_BASIC>
2.0088514674133147

> <JCHEM_POLAR_SURFACE_AREA>
84.72999999999999

> <JCHEM_REFRACTIVITY>
105.1803

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08242

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

$$$$