28718
  -OEChem-04252401552D

 29 30  0     0  0  0  0  0  0999 V2000
    2.0000   -3.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgIQCAAADArBmiQ/+JLIEgCoAjb3bACCgCk1ByAJ2CE4btiIJvrBn5GEcYhu0API2eeYkQIOAAAAAAIDAAAAAAAABAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-chloro-2-methyl-anilino)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-chloro-2-methylanilino)-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-chloranyl-2-methyl-phenyl)amino]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-chloro-2-methyl-anilino)nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
CLOMYZFHNHFSIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
262.0509053

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.0509053

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
13  14  8
15  16  8
16  17  8
5  17  8
5  8  8
6  7  8
6  9  8
7  10  8
8  11  8
9  13  8

$$$$