25271556
  -OEChem-10051721183D

 33 35  0     0  0  0  0  0  0999 V2000
    3.1425    1.3258    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.0294   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -2.6405   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641    0.5708    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.5528   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    0.4907   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -0.2748   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.0485    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    0.2519    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.8052    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0734    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.9464    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.2714   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    0.1377   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    0.1356    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    0.2720    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.0925   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.0949    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -0.2089   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    2.6403    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.1109    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -2.4189    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -2.0115   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -2.5440   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    0.2252   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    0.2212    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -0.1816   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -0.1858    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -2.9536    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -3.2608   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950   -0.3885   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    1.5360    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -0.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  2  0  0  0  0
  2 13  2  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08317

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C=CC2=NC(N)=NC(N)=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)

> <INCHI_KEY>
HUCOXWPHDFINIW-UHFFFAOYSA-N

> <FORMULA>
C15H14N4

> <MOLECULAR_WEIGHT>
250.2985

> <EXACT_MASS>
250.121846468

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.878065463779143

> <JCHEM_AVERAGE_POLARIZABILITY>
27.587402498218086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-phenylquinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.201100933666667

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.00700285740835

> <JCHEM_PKA_STRONGEST_BASIC>
7.538650581877562

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
78.63820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$