Mrv0541 02231218412D          

 10 10  0  0  0  0            999 V2000
    0.2183    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.9551    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2075    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    0.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB11710

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11710

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Trigonellamide

> <SALTS>
Trigonellamide Chloride

$$$$