3030
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.3301   -0.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    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
    6.0010   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3030

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
198

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAaAmCIyDoAABgCIAiDSCAACCAAkJUAIiAEEC8gMJzeFNhqAcWAl4BEIvQeIyCCOAAAQIQAJCAAAACBCABIQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,6-dichloro-2-methoxy-benzoic acid

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,6-dichloro-2-methoxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
3,6-dichloro-2-methoxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,6-bis(chloranyl)-2-methoxy-benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,6-dichloro-2-methoxy-benzoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
IWEDIXLBFLAXBO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.2

>  <PUBCHEM_EXACT_MASS>
219.969399

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H6Cl2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
221.03

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1C(=O)O)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1C(=O)O)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.969399

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

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

$$$$
