
 CHEMBL3920145

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.5453    6.0560   -3.0617 C   0  0  0  0  0
    5.7876    5.9663   -3.7478 O   0  0  0  0  0
    6.7173    5.1007   -3.2407 C   0  0  0  0  0
    7.9675    5.1580   -3.8591 C   0  0  0  0  0
    9.0042    4.3228   -3.4442 C   0  0  0  0  0
    8.7907    3.4047   -2.4161 C   0  0  0  0  0
    7.5421    3.3292   -1.7866 C   0  0  0  0  0
    6.5129    4.1950   -2.1983 C   0  0  0  0  0
    7.3253    2.3726   -0.6432 C   0  0  0  0  0
    7.0543    0.9833   -1.0266 N   0  0  0  0  0
    5.7393    0.6859   -1.6033 C   0  0  0  0  0
    5.7280    0.5315   -3.1119 C   0  0  0  0  0
    6.2268   -0.6299   -3.7233 C   0  0  0  0  0
    6.1655   -0.7955   -5.1091 C   0  0  0  0  0
    5.6041    0.1886   -5.9168 C   0  0  0  0  0
    5.1214    1.3613   -5.3239 C   0  0  0  0  0
    5.1727    1.5223   -3.9343 C   0  0  0  0  0
    5.4874    0.0552   -7.3813 C   0  0  0  0  0
    5.3511    0.9775   -8.1645 O   0  0  0  0  0
    5.4437   -1.2219   -7.7979 O   0  0  0  0  0
    6.6743   -1.9230   -5.6281 F   0  0  0  0  0
    7.8742   -0.1084   -0.7184 C   0  0  0  0  0
    7.5260   -1.2774   -0.8672 O   0  0  0  0  0
    9.2581    0.0978   -0.2470 C   0  0  0  0  0
   10.2956   -0.3795   -1.0564 C   0  0  0  0  0
   11.6229   -0.2364   -0.6482 C   0  0  0  0  0
   11.9111    0.4144    0.5547 C   0  0  0  0  0
   10.8725    0.8209    1.3966 C   0  0  0  0  0
    9.5422    0.6440    1.0074 C   0  0  0  0  0
   13.1891    0.6280    1.0185 O   0  0  0  0  0
   14.1763    0.9614    0.1191 C   0  0  0  0  0
   15.4360    0.4073    0.3586 C   0  0  0  0  0
   16.5062    0.7021   -0.4910 C   0  0  0  0  0
   16.3226    1.5570   -1.5783 C   0  0  0  0  0
   15.0739    2.1363   -1.8027 C   0  0  0  0  0
   14.0137    1.8525   -0.9454 C   0  0  0  0  0
   12.8386    2.4615   -1.1685 F   0  0  0  0  0
    4.6908    6.3878   -2.0287 H   0  0  0  0  0
    4.0013    5.1070   -3.0995 H   0  0  0  0  0
    3.9356    6.8076   -3.5716 H   0  0  0  0  0
    8.1365    5.8650   -4.6668 H   0  0  0  0  0
    9.9779    4.3886   -3.9206 H   0  0  0  0  0
    9.6108    2.7643   -2.0989 H   0  0  0  0  0
    5.5541    4.1361   -1.6936 H   0  0  0  0  0
    6.4840    2.7070   -0.0219 H   0  0  0  0  0
    8.1937    2.4531    0.0096 H   0  0  0  0  0
    5.0324    1.4673   -1.2980 H   0  0  0  0  0
    5.3501   -0.2409   -1.1615 H   0  0  0  0  0
    6.6559   -1.4330   -3.1296 H   0  0  0  0  0
    4.6904    2.1493   -5.9394 H   0  0  0  0  0
    4.7610    2.4315   -3.5048 H   0  0  0  0  0
    5.3255   -1.1619   -8.7685 H   0  0  0  0  0
   10.0691   -0.8731   -2.0001 H   0  0  0  0  0
   12.4155   -0.6278   -1.2779 H   0  0  0  0  0
   11.1010    1.2766    2.3565 H   0  0  0  0  0
    8.7402    0.9385    1.6784 H   0  0  0  0  0
   15.5851   -0.2574    1.2056 H   0  0  0  0  0
   17.4846    0.2641   -0.3027 H   0  0  0  0  0
   17.1535    1.7801   -2.2425 H   0  0  0  0  0
   14.9205    2.8150   -2.6374 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 22  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 51  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 35 36  2  0  0  0
 35 60  1  0  0  0
 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3920145

>  <PubChem CID>
117903202

>  <Formula>
C29H23F2NO5

>  <Molecular Weight>
503.502000

>  <IUPAC Name>
2-fluoro-4-[[[4-(2-fluorophenoxy)benzoyl]-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C29H23F2NO5/c1-36-23-6-4-5-19(15-23)17-32(18-20-9-14-24(29(34)35)26(31)16-20)28(33)21-10-12-22(13-11-21)37-27-8-3-2-7-25(27)30/h2-16H,17-18H2,1H3,(H,34,35)

>  <InChI Key>
UIJGNVZGTKKTFL-UHFFFAOYSA-N

