14762946
  -OEChem-04232408232D

 33 34  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 N   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
    4.5981    0.9400    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
    3.7320    1.4400    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
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    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
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1800    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
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14762946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQCAAADAqBmCAyyILAAgCIAiTSSACCAAAhBwAIiAEAZogIIHLBl5HEYAhk0AHIyAe8yKCOBAAAQACDABAIAACAAQYAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(2,6-dichloro-3-methyl-anilino)phenyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(2,6-dichloro-3-methylanilino)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(2,6-dichloro-3-methylanilino)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(2,6-dichloro-3-methylanilino)phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[[2,6-bis(chloranyl)-3-methyl-phenyl]amino]phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(2,6-dichloro-3-methyl-anilino)phenyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13Cl2NO2/c1-9-6-7-11(16)15(14(9)17)18-12-5-3-2-4-10(12)8-13(19)20/h2-7,18H,8H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
GZRAEWKMFPWXNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.9

> <PUBCHEM_EXACT_MASS>
309.0323340

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13Cl2NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2CC(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2CC(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.0323340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  12  8
11  15  8
12  17  8
13  16  8
14  18  8
15  16  8
17  18  8
6  11  8
6  7  8
7  13  8
8  10  8
8  14  8

$$$$