68499
  -OEChem-03101014062D

 21 21  0     0  0  0  0  0  0999 V2000
    2.0000    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 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
> <PUBCHEM_COMPOUND_CID>
68499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQCAAADADBmgQ8iJLIEgCoAjH3XACCgCA1AiAI2KG4ZNgKIPrA1bGEIYhghgDYycYYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(pyridine-3-carbonylamino)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo(3-pyridyl)methyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(pyridine-3-carbonylamino)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(pyridin-3-ylcarbonylamino)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinuric acid

> <PUBCHEM_NIST_INCHI>
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)

> <PUBCHEM_NIST_INCHIKEY>
ZBSGKPYXQINNGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
180.053492

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
180.16072

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)C(=O)NCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)C(=O)NCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.053492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
5  10  8
5  13  8
6  10  8
6  9  8
9  11  8

$$$$