6789253
  -OEChem-10051719223D

 19 19  0     0  0  0  0  0  0999 V2000
    3.6594    0.2105   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.9807   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.3273    0.1851 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1863   -0.1864    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.3491   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    1.2742    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -2.4448   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    0.9817   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    1.8227    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.6554    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -1.0198   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.9864    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -2.8105    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.7956   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -2.9059   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    1.4385   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    2.8980   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -1.7004    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.1439    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB00733

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JBKPUQTUERUYQE-UHFFFAOYSA-O/SDF?record_type=3d

> <SMILES>
C[N+]1=C(\C=N\O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1

> <INCHI_KEY>
JBKPUQTUERUYQE-UHFFFAOYSA-O

> <FORMULA>
C7H9N2O

> <MOLECULAR_WEIGHT>
137.1592

> <EXACT_MASS>
137.07148792

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8103121060025276

> <JCHEM_AVERAGE_POLARIZABILITY>
14.440491003014621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(E)-(hydroxyimino)methyl]-1-methylpyridin-1-ium

> <ALOGPS_LOGP>
-3.04

> <JCHEM_LOGP>
-3.257118933138412

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.630612761228712

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1289705519918134

> <JCHEM_POLAR_SURFACE_AREA>
36.47

> <JCHEM_REFRACTIVITY>
40.326499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$