Mrv1909 01012015122D          

 12 13  0  0  0  0            999 V2000
   -0.3612   -0.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -1.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -1.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.8148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -1.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
 10 12  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12506

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NN=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)

> <INCHI_KEY>
ULIDRMKBVYYVIQ-UHFFFAOYSA-N

> <FORMULA>
C7H7N5

> <MOLECULAR_WEIGHT>
161.168

> <EXACT_MASS>
161.070145245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6030011003912606e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
15.418108920125087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenyl-1H-1,2,3,4-tetrazol-5-amine

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.8659942049999999

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.045835466897323

> <JCHEM_PKA_STRONGEST_BASIC>
-0.772488667945717

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
47.1666

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12506

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fenamole

> <SYNONYMS>
Fenamole; Fenamolum; PAT

$$$$