18546323
  -OEChem-05102415562D

 33 34  0     0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18546323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADAiBmAAyyILAAgCIAiTSSACCAAAhAgAIiAEAZIgIIHLAlZGEYAhk0AHIyAe8yKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(2-methylanilino)phenyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(2-methylanilino)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(2-methylanilino)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(2-methylanilino)phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(2-methylphenyl)amino]phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(o-toluidino)phenyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NO2/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
DSVYFSJGCZCDMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
241.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
241.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC2=CC=CC=C2CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC2=CC=CC=C2CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.110278721

> <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  14  8
11  16  8
12  14  8
13  17  8
16  17  8
4  5  8
4  9  8
5  10  8
6  11  8
6  7  8
7  13  8
9  12  8

$$$$