802
  Mrv0541 02231216312D          

 20 22  0  0  0  0            999 V2000
    2.1435    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.4587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0701   -0.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    0.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -1.6202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.2377    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 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   9   1  20  -1
M  END
> <DATABASE_ID>
DB02875

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)

> <INCHI_KEY>
JOGOACSSLJEREC-UHFFFAOYSA-N

> <FORMULA>
C14H11FN4O

> <MOLECULAR_WEIGHT>
270.2617

> <EXACT_MASS>
270.091689199

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.963515266224396

> <JCHEM_AVERAGE_POLARIZABILITY>
27.358766527628763

> <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}-4-fluorobenzen-1-olate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
1.6436808831585026

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.617006080189123

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.39802288432562

> <JCHEM_PKA_STRONGEST_BASIC>
10.576052016648203

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000001

> <JCHEM_REFRACTIVITY>
105.2902

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02875

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_1802

$$$$