
 CHEMBL272087

 70 73  0  0  0  0  0  0  0  0999 V2000
    6.2066    6.4956    3.4979 C   0  0  0  0  0
    7.4628    6.6891    2.8588 O   0  0  0  0  0
    7.8148    5.7800    1.9000 C   0  0  0  0  0
    9.0431    6.0262    1.2810 C   0  0  0  0  0
    9.5052    5.2200    0.2365 C   0  0  0  0  0
    8.7283    4.1447   -0.1903 C   0  0  0  0  0
    7.5342    3.8443    0.4779 C   0  0  0  0  0
    7.0637    4.6783    1.5014 C   0  0  0  0  0
    6.6502    2.7394    0.0402 C   0  0  0  0  0
    5.4840    3.0456   -0.2207 O   0  0  0  0  0
    7.1208    1.4295   -0.0587 N   0  0  0  0  0
    6.1954    0.4300   -0.5967 C   0  0  0  0  0
    6.1321    0.4698   -2.1231 C   0  0  0  0  0
    5.1473   -0.5768   -2.6449 C   0  0  0  0  0
    5.0179   -0.5253   -4.1452 C   0  0  0  0  0
    5.8664   -1.2845   -4.9613 C   0  0  0  0  0
    5.7497   -1.2228   -6.3507 C   0  0  0  0  0
    4.7885   -0.4000   -6.9354 C   0  0  0  0  0
    3.9453    0.3650   -6.1319 C   0  0  0  0  0
    4.0611    0.3057   -4.7428 C   0  0  0  0  0
    8.4464    0.9590    0.3353 C   0  0  0  0  0
    8.5986    0.5764    1.7916 C   0  0  0  0  0
    7.7492   -0.3583    2.4045 C   0  0  0  0  0
    8.0678   -0.9068    3.6490 C   0  0  0  0  0
    9.2545   -0.5379    4.2774 C   0  0  0  0  0
   10.0355    0.4890    3.7510 C   0  0  0  0  0
    9.7166    1.0348    2.5073 C   0  0  0  0  0
    9.7350   -1.1635    5.4026 O   0  0  0  0  0
    9.7216   -2.5444    5.4382 C   0  0  0  0  0
    9.3415   -3.0814    6.6762 C   0  0  0  0  0
    9.2689   -4.4630    6.8639 C   0  0  0  0  0
    9.5791   -5.3272    5.8165 C   0  0  0  0  0
    9.9809   -4.8076    4.5862 C   0  0  0  0  0
   10.0801   -3.4190    4.3980 C   0  0  0  0  0
   10.5754   -2.9914    3.0762 C   0  0  0  0  0
   10.1953   -3.4209    2.0017 O   0  0  0  0  0
   11.6164   -2.1495    3.1798 O   0  0  0  0  0
   10.7194    5.5897   -0.2722 O   0  0  0  0  0
   11.1664    4.9201   -1.4436 C   0  0  0  0  0
    6.0528    7.3279    4.1913 H   0  0  0  0  0
    6.2074    5.5689    4.0807 H   0  0  0  0  0
    5.3823    6.5097    2.7767 H   0  0  0  0  0
    9.6386    6.8790    1.6009 H   0  0  0  0  0
    9.0210    3.5416   -1.0419 H   0  0  0  0  0
    6.0992    4.4523    1.9458 H   0  0  0  0  0
    5.1992    0.6099   -0.1760 H   0  0  0  0  0
    6.5038   -0.5694   -0.2707 H   0  0  0  0  0
    7.1315    0.2903   -2.5397 H   0  0  0  0  0
    5.8332    1.4697   -2.4616 H   0  0  0  0  0
    4.1591   -0.4265   -2.1914 H   0  0  0  0  0
    5.4669   -1.5818   -2.3407 H   0  0  0  0  0
    6.6221   -1.9293   -4.5193 H   0  0  0  0  0
    6.4092   -1.8171   -6.9775 H   0  0  0  0  0
    4.6975   -0.3531   -8.0171 H   0  0  0  0  0
    3.1976    1.0099   -6.5859 H   0  0  0  0  0
    3.4006    0.9130   -4.1273 H   0  0  0  0  0
    9.1958    1.7082    0.0838 H   0  0  0  0  0
    8.7043    0.0860   -0.2786 H   0  0  0  0  0
    6.8587   -0.7201    1.9002 H   0  0  0  0  0
    7.4197   -1.6632    4.0828 H   0  0  0  0  0
   10.9380    0.8032    4.2689 H   0  0  0  0  0
   10.3846    1.7789    2.0778 H   0  0  0  0  0
    9.0922   -2.4151    7.4992 H   0  0  0  0  0
    8.9705   -4.8653    7.8297 H   0  0  0  0  0
    9.5196   -6.4036    5.9596 H   0  0  0  0  0
   10.2359   -5.4884    3.7756 H   0  0  0  0  0
   11.8386   -1.9382    2.2500 H   0  0  0  0  0
   12.1449    5.3317   -1.7098 H   0  0  0  0  0
   10.4852    5.1041   -2.2804 H   0  0  0  0  0
   11.2966    3.8475   -1.2665 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 21  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 19 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 67  1  0  0  0
 38 39  1  0  0  0
 39 68  1  0  0  0
 39 69  1  0  0  0
 39 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272087

>  <PubChem CID>
9958483

>  <Formula>
C32H31NO6

>  <Molecular Weight>
525.601000

>  <IUPAC Name>
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=CC(=C1)C(=O)N(CCCC2=CC=CC=C2)CC3=CC=C(C=C3)OC4=CC=CC=C4C(=O)O)OC

>  <Isomeric SMILES>
COC1=CC(=CC(=C1)C(=O)N(CCCC2=CC=CC=C2)CC3=CC=C(C=C3)OC4=CC=CC=C4C(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C32H31NO6/c1-37-27-19-25(20-28(21-27)38-2)31(34)33(18-8-11-23-9-4-3-5-10-23)22-24-14-16-26(17-15-24)39-30-13-7-6-12-29(30)32(35)36/h3-7,9-10,12-17,19-21H,8,11,18,22H2,1-2H3,(H,35,36)

>  <InChI Key>
QGFGIQUXZJXHPN-UHFFFAOYSA-N

