39042
  -OEChem-04252420512D

 45 46  0     0  0  0  0  0  0999 V2000
    2.8660   -6.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    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
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    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
    3.7320    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8450    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   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    5.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    4.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    2.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQCAAADEbBmCQyDoLABgCIAiHSGAKCCAAkJQAIiIFODsgNJjKFtx+GeSjk1hGLqYeYyICOJAAAAAAAAABIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-[[(4-chlorophenyl)-oxomethyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-[(4-chlorophenyl)carbonylamino]ethyl]phenoxy]-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IIBYAHWJQTYFKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
361.1080858

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
361.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.1080858

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  16  8
11  17  8
14  16  8
15  17  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
9  14  8
9  15  8

$$$$