QPP
  Mrv0541 02241214062D          

 23 26  0  0  0  0            999 V2000
    1.5778    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    0.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    1.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -0.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -1.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -1.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08454

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NC2=C3C=CC=CC3=NC(=N2)C2=CC=CC=C2)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)

> <INCHI_KEY>
JYCUVOXSZBECAY-UHFFFAOYSA-N

> <FORMULA>
C18H15N5

> <MOLECULAR_WEIGHT>
301.3452

> <EXACT_MASS>
301.132745505

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00021104116205142347

> <JCHEM_AVERAGE_POLARIZABILITY>
33.537385522899996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.801885142

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.482864939576565

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.80716511685861

> <JCHEM_PKA_STRONGEST_BASIC>
3.3208479166687415

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
102.16190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08454

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE

$$$$