BZC
  Mrv0541 02231217212D          

 20 22  0  0  0  0            999 V2000
    1.0314    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -1.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04010

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(=C1)C1=NC2=C(N1)C=CC=C2C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)

> <INCHI_KEY>
NVVWVYYHTKCIAE-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O2

> <MOLECULAR_WEIGHT>
267.2826

> <EXACT_MASS>
267.100776675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007055786497945883

> <JCHEM_AVERAGE_POLARIZABILITY>
28.615384523860673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.9772432770000004

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.32561532055846

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326779213248503

> <JCHEM_PKA_STRONGEST_BASIC>
4.071149649441981

> <JCHEM_POLAR_SURFACE_AREA>
81.00000000000001

> <JCHEM_REFRACTIVITY>
85.61170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04010

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide

$$$$