5353306
  Mrv0541 02231216022D          

 19 21  0  0  0  0            999 V2000
    7.0381    1.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316    0.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -1.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2722    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507   -1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6882   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB02193

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC2=C(N\C(N2)=C2/C=CC=CC2=O)C=C1

> <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/h1-7,17-18H,(H3,15,16)/p+1/b14-9-

> <INCHI_KEY>
InChIKey=CDVCRKGBQLPJRQ-ZROIWOOFSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.374911900676654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
253.108936058

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C14H13N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-(6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
1.0788992969999998

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
253.2792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.8063551188128

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.6610293080066

> <JCHEM_PKA_STRONGEST_BASIC>
12.339998755518458

> <JCHEM_POLAR_SURFACE_AREA>
92.74

> <JCHEM_REFRACTIVITY>
100.48689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{amino[2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-dihydro-1,3-benzodiazol-5-yl]methylidene}azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-Hydroxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine

$$$$