P19
  Mrv0541 02241214012D          

 23 26  0  0  0  0            999 V2000
   -1.3527   -0.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -0.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -1.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    3.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    2.1856    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  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 12  2  0  0  0  0
 11 16  1  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
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08340

> <DATABASE_NAME>
drugbank

> <SMILES>
N(C1=CC=CC=C1)C1=NC2=CC=NN2C(NC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)

> <INCHI_KEY>
LLYYAUZAGCZEKV-UHFFFAOYSA-N

> <FORMULA>
C17H14N6

> <MOLECULAR_WEIGHT>
302.3333

> <EXACT_MASS>
302.127994478

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.759626248588493e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15050626553633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2,N4-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.209340557

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.541969670990126

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.219692092132252

> <JCHEM_PKA_STRONGEST_BASIC>
1.1196389757162575

> <JCHEM_POLAR_SURFACE_AREA>
67.14

> <JCHEM_REFRACTIVITY>
99.33940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08340

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE

$$$$