60608
  -OEChem-04262423152D

 27 27  0     0  0  0  0  0  0999 V2000
    5.4641    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQCAAADADBmgQ8iJLIEgCoAjH3XACCgCA1AiAI2KE4ZNgIIPrA1ZGEYYhklgDIycY8AQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(pyridine-3-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[oxo(3-pyridinyl)methyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(pyridine-3-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(pyridine-3-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(pyridin-3-ylcarbonylamino)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nicotinamidobutyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
NAJVRARAUNYNDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
208.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
208.21

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

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

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
12  14  8
14  15  8
5  13  8
5  15  8

$$$$