46883032
  -OEChem-05132423572D

 53 55  0     1  0  0  0  0  0999 V2000
   10.5062   -4.6651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    4.6651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440    4.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760    3.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -1.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -2.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.3349    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4440   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -4.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401   -4.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866   -0.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881    0.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    1.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -1.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -1.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -2.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -2.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -2.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711   -4.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1771   -2.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -5.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  1  0  0  0  0
  6 49  1  0  0  0  0
  7 23  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46883032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwIQCAAADgrBmDQxyIPAAgCIAiTSWACCAAAhBwAIiAEIZoiIIDLBk5GEYAhslgLIyCeY2fKPwABAAAAAAACAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]-3-piperidyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-[(4-chloroanilino)-oxomethyl]-3-[4-(trifluoromethyl)phenyl]-3-piperidinyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]-3-piperidyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22ClF3N2O3/c23-17-6-8-18(9-7-17)27-20(31)28-13-1-11-21(14-28,12-10-19(29)30)15-2-4-16(5-3-15)22(24,25)26/h2-9H,1,10-14H2,(H,27,31)(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
TVNCLEMLTQVHDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
454.1271047

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22ClF3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
454.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)O)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)O)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.1271047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  3
16  18  8
16  19  8
18  21  8
19  22  8
21  24  8
22  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$