5507
  -OEChem-04242418292D

 30 31  0     0  0  0  0  0  0999 V2000
    3.7320   -3.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQCAAADAqBmCAyyILAAgCIAiTSSACCAAAlBwAIiAEAbsgIJnrBl5GEcYhm0AHI2ceYyCCOAABAQAADAAAAAICAAAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chloro-3-methyl-anilino)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chloro-3-methylanilino)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chloro-3-methylanilino)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-chloro-3-methylanilino)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-chloranyl-3-methyl-phenyl)amino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chloro-3-methyl-anilino)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QDNMBJXNLJFNHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.2

> <PUBCHEM_EXACT_MASS>
261.0556563

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
261.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)NC2=CC=CC=C2C(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)NC2=CC=CC=C2C(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.0556563

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  16  8
12  13  8
14  17  8
16  17  8
5  10  8
5  8  8
6  11  8
6  9  8
7  12  8
7  8  8
9  14  8

$$$$