68499
  -OEChem-07251913353D

 21 21  0     0  0  0  0  0  0999 V2000
    0.5541    1.5350   -0.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    0.0108    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    0.0070    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -0.6644   -0.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    0.9617    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    0.1310   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -0.5501   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    0.3987   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.1492   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.1429    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -1.3752    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.1523    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.2959    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    0.1988   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -1.5304   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -1.5552   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.9895   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    2.1642    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -2.3634   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -0.4190    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    0.2688    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02630

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$