15553
 OpenBabel05082101102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 Cl  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
    2.0000    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   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
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6550    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
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15553

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiMAAGAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgIACAAACAqBliAwiJIIEgCoASTyTASCgCAnByAImCGwbtgKJvLBlrHEcQhkwAHY3QeYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,6-dichloropyridine-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3,6-dichloro-2-pyridinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,6-dichloropyridine-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
3,6-dichloropyridine-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,6-bis(chloranyl)pyridine-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,6-dichloropicolinic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)

>  <PUBCHEM_IUPAC_INCHIKEY>
HUBANNPOLNYSAD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
190.954084

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H3Cl2NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
192

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=NC(=C1Cl)C(=O)O)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=NC(=C1Cl)C(=O)O)Cl

>  <PUBCHEM_CACTVS_TPSA>
50.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.954084

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
5  10  8
5  6  8
6  7  8
7  8  8
8  9  8
9  10  8

$$$$
