9825046
  -OEChem-04262419272D

 59 61  0     1  0  0  0  0  0999 V2000
    8.9282    6.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3450    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
    7.1962   -5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    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
    3.7320   -3.3450    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
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -5.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -6.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 13  1  0  0  0  0
  2 48  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5 19  2  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  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 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  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 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9825046

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwAQCAAADQTBmA4yDoLABgCIAiHSGACCCAAkIAAIiIEODMgMJjaEtRuGeWjm5hGIqYeY2OKOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[3-[[[4-(4-fluorophenoxy)phenyl]methylamino]-oxomethyl]-4-methoxyphenyl]methyl]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[3-[[4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[3-[[4-(4-fluorophenoxy)benzyl]carbamoyl]-4-methoxy-benzyl]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VRHOBXXCNBZJRX-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
451.17950109

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26FNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
451.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC1=CC(=C(C=C1)OC)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](CC1=CC(=C(C=C1)OC)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
84.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.17950109

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  12  8
11  15  8
12  16  8
15  18  8
16  17  8
17  18  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  10  5

$$$$