348716
  -OEChem-11242522522D

 19 19  0     0  0  0  0  0  0999 V2000
    7.1962    2.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
348716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAiBmAAwyIAQQgDJEiTSSwiCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-nitrophenyl)prop-2-ynoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-nitrophenyl)-2-propynoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-nitrophenyl)prop-2-ynoic acid

> <PUBCHEM_IUPAC_NAME>
3-(3-nitrophenyl)prop-2-ynoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-nitrophenyl)prop-2-ynoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-nitrophenyl)propiolic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H5NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
LOZNNNHOSZGZOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
191.02185764

> <PUBCHEM_MOLECULAR_FORMULA>
C9H5NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
191.14

> <PUBCHEM_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C#CC(=O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C#CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.02185764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  11  8
6  8  8
6  9  8
7  10  8
7  8  8
9  11  8

$$$$
