5B2
  Mrv0541 02241213142D          

 16 18  0  0  0  0            999 V2000
   -1.4074   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    0.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -1.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -0.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
M  END
> <DATABASE_ID>
DB07161

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NNC2=CC=C(C=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)

> <INCHI_KEY>
ZCUSNQPYUNLATP-UHFFFAOYSA-N

> <FORMULA>
C13H11N3

> <MOLECULAR_WEIGHT>
209.2465

> <EXACT_MASS>
209.095297367

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00027128497447484744

> <JCHEM_AVERAGE_POLARIZABILITY>
22.880732433234066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-1H-indazol-3-amine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.7090646263333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.284121030381971

> <JCHEM_PKA_STRONGEST_BASIC>
3.4335519006412114

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
66.2232

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-phenyl-1H-indazol-3-amine

$$$$