7721337
  -OEChem-05102414072D

 33 34  0     0  0  0  0  0  0999 V2000
    9.4651    3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  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>
7721337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQCAAADArBmCQwyILAAgCIAiTSSACCAAAlBwAIiIEIbsgIJjrBl5GEcYhm0AHI2ceYyKCOBAAAAAACAAAIAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-chlorophenyl)ethylamino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(4-chlorophenyl)ethylamino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-chlorophenyl)ethylamino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-chlorophenyl)ethylamino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-chlorophenyl)ethylamino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-chlorophenyl)ethylamino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14ClNO2/c16-12-7-5-11(6-8-12)9-10-17-14-4-2-1-3-13(14)15(18)19/h1-8,17H,9-10H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
KNCYBGUGQJEWTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
275.0713064

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
275.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)O)NCCC2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)O)NCCC2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.0713064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  15  8
12  16  8
13  17  8
14  18  8
15  18  8
16  17  8
7  10  8
7  11  8
8  12  8
8  9  8
9  13  8

$$$$