CR4
  Mrv0541 02231217052D          

 19 21  0  0  0  0            999 V2000
    1.9592    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    1.5246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2544   -0.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    1.3035    0.0000 O   0  5  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  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   9   1  19  -1
M  END
> <DATABASE_ID>
DB03643

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC=CC=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)

> <INCHI_KEY>
URJKRCBBKTXOHS-UHFFFAOYSA-N

> <FORMULA>
C14H12N4O

> <MOLECULAR_WEIGHT>
252.2713

> <EXACT_MASS>
252.101111026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9947811719279653

> <JCHEM_AVERAGE_POLARIZABILITY>
27.242919593818996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}benzen-1-olate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.4795450928589666

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.667830925492163

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.117756997072531

> <JCHEM_PKA_STRONGEST_BASIC>
10.620988050854615

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000001

> <JCHEM_REFRACTIVITY>
105.0738

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03643

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_1144

$$$$