457
  -OEChem-10051722333D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8857   -0.6571   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    0.5298   -0.0014 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3356    1.5691    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -0.1307    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.7442   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -1.4628    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.7775    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    1.5950   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    0.2175    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    1.9241    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.9286    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -2.2725    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -2.8118    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    2.3345   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    1.1951   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    2.0444    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    2.3382    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    1.8411   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB11710

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
LDHMAVIPBRSVRG-UHFFFAOYSA-O

> <FORMULA>
C7H9N2O

> <MOLECULAR_WEIGHT>
137.1592

> <EXACT_MASS>
137.07148792

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999941912640983

> <JCHEM_AVERAGE_POLARIZABILITY>
14.251177983907619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-methylpyridin-1-ium

> <ALOGPS_LOGP>
-3.72

> <JCHEM_LOGP>
-4.337154676471745

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.235695069277828

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5296412362667111

> <JCHEM_POLAR_SURFACE_AREA>
46.97

> <JCHEM_REFRACTIVITY>
39.1349

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$