57392837
  -OEChem-04252413332D

 58 61  0     1  0  0  0  0  0999 V2000
   10.6603    6.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57392837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHwAQCAAADQzBmAwwzoPABgCIAiXSWACCCAAlIgAIiIEObMgMJjLE9ZuGeSjk1hHI+Ye83CLOIAAAQAAAAABAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[[[4-(4-fluorophenoxy)benzoyl]amino]methyl]-1-piperidyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[[[[4-(4-fluorophenoxy)phenyl]-oxomethyl]amino]methyl]-1-piperidinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[[[4-(4-fluorophenoxy)benzoyl]amino]methyl]piperidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[3-[[[4-(4-fluorophenoxy)benzoyl]amino]methyl]piperidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[[[4-(4-fluoranylphenoxy)phenyl]carbonylamino]methyl]piperidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[[[4-(4-fluorophenoxy)benzoyl]amino]methyl]piperidino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25FN2O4/c27-21-8-12-24(13-9-21)33-23-10-6-19(7-11-23)25(30)28-16-18-3-2-14-29(17-18)22-5-1-4-20(15-22)26(31)32/h1,4-13,15,18H,2-3,14,16-17H2,(H,28,30)(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
TXLZXEQBTCTHSW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
448.17983545

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25FN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
448.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C2=CC=CC(=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C2=CC=CC(=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.17983545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
14  15  8
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  13  3

$$$$