6NH
  Mrv0541 02241213162D          

 24 27  0  0  0  0            999 V2000
    2.8941    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    0.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    2.0060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -0.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -1.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    1.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  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
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07207

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C2NC(=NC2=C1)C1=NNC(=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)

> <INCHI_KEY>
CKSIVONWCYACAP-UHFFFAOYSA-N

> <FORMULA>
C17H14N6O

> <MOLECULAR_WEIGHT>
318.3327

> <EXACT_MASS>
318.1229091

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0047901355553836115

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56356058086988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.5481313908966134

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.779946245694653

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.811543478418477

> <JCHEM_PKA_STRONGEST_BASIC>
11.002988393907595

> <JCHEM_POLAR_SURFACE_AREA>
127.46

> <JCHEM_REFRACTIVITY>
112.05260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07207

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

$$$$