627
  Mrv1909 07251917352D          

 13 13  0  0  0  0            999 V2000
    3.0360    0.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02630

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)

> <INCHI_KEY>
ZBSGKPYXQINNGF-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O3

> <MOLECULAR_WEIGHT>
180.1607

> <EXACT_MASS>
180.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.928535256595644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(pyridin-3-yl)formamido]acetic acid

> <JCHEM_LOGP>
-1.4619292061489206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.920864763325044

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9431722902833104

> <JCHEM_PKA_STRONGEST_BASIC>
3.7257917456440506

> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999

> <JCHEM_REFRACTIVITY>
43.960800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02630

> <NAME>
Nicotinuric Acid

> <UNII>
77V5315PIU

$$$$