76258
  -OEChem-11242522322D

 14 14  0     0  0  0  0  0  0999 V2000
    4.5981   -0.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76258

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgIACAAADALBmiQ8iJIIEgCoAjD3TACCgCA1BiAI2CE4btgIJvrBl5GEcYhmwAHI3caYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloropyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloropyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-chloropyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloronicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
IBRSSZOHCGUTHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
156.9930561

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
157.55

> <PUBCHEM_SMILES>
C1=CC(=C(N=C1)Cl)C(=O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC(=C(N=C1)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
50.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.9930561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4  7  8
4  9  8
5  6  8
5  7  8
6  8  8
8  9  8

$$$$
