
 CHEMBL3911605

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.8028    5.7069   -6.9072 C   0  0  0  0  0
    2.7875    6.4918   -6.2469 O   0  0  0  0  0
    3.2147    6.0386   -5.0292 C   0  0  0  0  0
    3.9727    6.9510   -4.2959 C   0  0  0  0  0
    4.4453    6.6253   -3.0222 C   0  0  0  0  0
    4.1705    5.3749   -2.4579 C   0  0  0  0  0
    3.4221    4.4567   -3.2074 C   0  0  0  0  0
    2.9551    4.7815   -4.4869 C   0  0  0  0  0
    4.5824    5.0568   -1.0433 C   0  0  0  0  0
    5.9871    4.6824   -0.8502 N   0  0  0  0  0
    6.3645    3.3015   -1.1555 C   0  0  0  0  0
    7.0326    3.1167   -2.5026 C   0  0  0  0  0
    8.3771    3.4687   -2.6907 C   0  0  0  0  0
    9.0175    3.2457   -3.9137 C   0  0  0  0  0
    8.3145    2.6664   -4.9746 C   0  0  0  0  0
    6.9698    2.3265   -4.8051 C   0  0  0  0  0
    6.3366    2.5422   -3.5766 C   0  0  0  0  0
    8.9571    2.3765   -6.2782 C   0  0  0  0  0
    8.3891    1.9900   -7.2838 O   0  0  0  0  0
   10.2921    2.5381   -6.2491 O   0  0  0  0  0
    6.9568    5.4949   -0.2571 C   0  0  0  0  0
    8.0718    5.1016    0.0798 O   0  0  0  0  0
    6.6873    6.9308   -0.0601 C   0  0  0  0  0
    7.3593    7.8415   -0.8828 C   0  0  0  0  0
    7.1013    9.2061   -0.7564 C   0  0  0  0  0
    6.1589    9.6472    0.1781 C   0  0  0  0  0
    5.5588    8.7436    1.0590 C   0  0  0  0  0
    5.8317    7.3793    0.9498 C   0  0  0  0  0
    5.8171   10.9721    0.3170 O   0  0  0  0  0
    5.5090   11.6824   -0.8232 C   0  0  0  0  0
    5.8918   13.0264   -0.8274 C   0  0  0  0  0
    5.6104   13.8340   -1.9322 C   0  0  0  0  0
    4.9378   13.3042   -3.0344 C   0  0  0  0  0
    4.5288   11.9713   -3.0240 C   0  0  0  0  0
    4.8005   11.1721   -1.9155 C   0  0  0  0  0
    4.3542    9.9082   -1.9258 F   0  0  0  0  0
    1.4763    6.2570   -7.7950 H   0  0  0  0  0
    0.9240    5.5515   -6.2718 H   0  0  0  0  0
    2.2222    4.7523   -7.2412 H   0  0  0  0  0
    4.1794    7.9363   -4.7076 H   0  0  0  0  0
    4.9961    7.3778   -2.4653 H   0  0  0  0  0
    3.1801    3.4798   -2.7942 H   0  0  0  0  0
    2.3859    4.0337   -5.0288 H   0  0  0  0  0
    3.9663    4.2387   -0.6477 H   0  0  0  0  0
    4.3132    5.9129   -0.4223 H   0  0  0  0  0
    5.4759    2.6624   -1.0837 H   0  0  0  0  0
    7.0477    2.9324   -0.3796 H   0  0  0  0  0
    8.9500    3.9038   -1.8734 H   0  0  0  0  0
   10.0633    3.5195   -4.0216 H   0  0  0  0  0
    6.4111    1.8777   -5.6248 H   0  0  0  0  0
    5.2993    2.2430   -3.4651 H   0  0  0  0  0
   10.5792    2.2748   -7.1486 H   0  0  0  0  0
    8.0678    7.4862   -1.6270 H   0  0  0  0  0
    7.6184    9.9117   -1.4008 H   0  0  0  0  0
    4.8650    9.1023    1.8145 H   0  0  0  0  0
    5.3633    6.6745    1.6309 H   0  0  0  0  0
    6.4137   13.4448    0.0307 H   0  0  0  0  0
    5.9148   14.8785   -1.9320 H   0  0  0  0  0
    4.7233   13.9324   -3.8959 H   0  0  0  0  0
    3.9923   11.5497   -3.8678 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
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 20 52  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
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 27 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
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 30 35  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3911605

>  <PubChem CID>
117902922

>  <Formula>
C29H24FNO5

>  <Molecular Weight>
485.511000

>  <IUPAC Name>
4-[[[4-(2-fluorophenoxy)benzoyl]-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C29H24FNO5/c1-35-24-14-8-21(9-15-24)19-31(18-20-6-10-23(11-7-20)29(33)34)28(32)22-12-16-25(17-13-22)36-27-5-3-2-4-26(27)30/h2-17H,18-19H2,1H3,(H,33,34)

>  <InChI Key>
JAYQKBXYZDGMIP-UHFFFAOYSA-N

