II4
  Mrv0541 02241213462D          

 17 19  0  0  0  0            999 V2000
    1.4367   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -1.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  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
M  END
> <DATABASE_ID>
DB07972

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(=C1)N1C=NC2=CC(N)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3

> <INCHI_KEY>
VFSVFGIODYZMOF-UHFFFAOYSA-N

> <FORMULA>
C14H13N3

> <MOLECULAR_WEIGHT>
223.2731

> <EXACT_MASS>
223.110947431

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.20058832064210783

> <JCHEM_AVERAGE_POLARIZABILITY>
24.962863412118345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-methylphenyl)-1H-1,3-benzodiazol-5-amine

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.8256339486666664

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.399726272333592

> <JCHEM_POLAR_SURFACE_AREA>
43.84

> <JCHEM_REFRACTIVITY>
79.70370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07972

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE

$$$$