
 CHEMBL3892760

 56 58  0  0  0  0  0  0  0  0999 V2000
    2.2949    3.6075    1.1600 C   0  0  0  0  0
    2.9768    2.2599    1.3025 C   0  0  0  0  0
    1.9724    1.0996    1.2833 C   0  0  0  0  0
    2.3804   -0.1692    1.9237 N   0  0  0  0  0
    3.2057   -1.0894    1.1366 C   0  0  0  0  0
    4.6947   -0.9306    1.3766 C   0  0  0  0  0
    5.3059   -1.5171    2.4956 C   0  0  0  0  0
    6.6821   -1.3897    2.7173 C   0  0  0  0  0
    7.4694   -0.6628    1.8195 C   0  0  0  0  0
    6.8718   -0.0647    0.7068 C   0  0  0  0  0
    5.4977   -0.2093    0.4818 C   0  0  0  0  0
    8.9332   -0.5098    2.0013 C   0  0  0  0  0
    9.6555    0.2525    1.3873 O   0  0  0  0  0
    9.4322   -1.3592    2.9175 O   0  0  0  0  0
    2.1151   -0.5263    3.2513 C   0  0  0  0  0
    2.3096   -1.6541    3.7015 O   0  0  0  0  0
    1.6873    0.5082    4.2173 C   0  0  0  0  0
    2.5716    0.8107    5.2601 C   0  0  0  0  0
    2.2761    1.8449    6.1488 C   0  0  0  0  0
    1.1167    2.5986    5.9643 C   0  0  0  0  0
    0.1818    2.2185    4.9967 C   0  0  0  0  0
    0.4542    1.1559    4.1337 C   0  0  0  0  0
    0.7845    3.6947    6.7217 O   0  0  0  0  0
    1.7777    4.5492    7.1532 C   0  0  0  0  0
    1.6301    4.9833    8.4775 C   0  0  0  0  0
    2.5135    5.9140    9.0225 C   0  0  0  0  0
    3.5393    6.4333    8.2390 C   0  0  0  0  0
    3.6781    6.0270    6.9100 C   0  0  0  0  0
    2.8124    5.0724    6.3580 C   0  0  0  0  0
    2.8756    4.7571    5.0251 O   0  0  0  0  0
    4.1726    4.3855    4.5540 C   0  0  0  0  0
    3.8412    2.1258    0.2620 F   0  0  0  0  0
    3.7168    2.2548    2.4351 F   0  0  0  0  0
    1.6466    3.8170    2.0161 H   0  0  0  0  0
    1.7028    3.6531    0.2402 H   0  0  0  0  0
    3.0447    4.4031    1.1078 H   0  0  0  0  0
    1.7020    0.8709    0.2450 H   0  0  0  0  0
    1.0439    1.4294    1.7472 H   0  0  0  0  0
    2.9752   -0.9562    0.0731 H   0  0  0  0  0
    2.9226   -2.1223    1.3746 H   0  0  0  0  0
    4.7124   -2.0924    3.2051 H   0  0  0  0  0
    7.1241   -1.8620    3.5906 H   0  0  0  0  0
    7.4728    0.5098    0.0039 H   0  0  0  0  0
    5.0635    0.2532   -0.4010 H   0  0  0  0  0
   10.3967   -1.1888    2.8953 H   0  0  0  0  0
    3.5019    0.2562    5.3641 H   0  0  0  0  0
    2.9734    2.0786    6.9475 H   0  0  0  0  0
   -0.7516    2.7684    4.9050 H   0  0  0  0  0
   -0.2828    0.8587    3.3940 H   0  0  0  0  0
    0.8099    4.6019    9.0805 H   0  0  0  0  0
    2.3856    6.2503   10.0481 H   0  0  0  0  0
    4.2147    7.1789    8.6508 H   0  0  0  0  0
    4.4447    6.5025    6.3049 H   0  0  0  0  0
    4.2322    4.6554    3.4958 H   0  0  0  0  0
    4.2980    3.3027    4.6374 H   0  0  0  0  0
    5.0081    4.8713    5.0652 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 33  1  0  0  0
  2 32  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 15  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 45  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3892760

>  <PubChem CID>
117902920

>  <Formula>
C25H23F2NO5

>  <Molecular Weight>
455.458000

>  <IUPAC Name>
4-[[2,2-difluoropropyl-[4-(2-methoxyphenoxy)benzoyl]amino]methyl]benzoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CN(CC1=CC=C(C=C1)C(=O)O)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3OC)(F)F

>  <Isomeric SMILES>
CC(CN(CC1=CC=C(C=C1)C(=O)O)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3OC)(F)F

>  <InChI Std. ID>
InChI=1S/C25H23F2NO5/c1-25(26,27)16-28(15-17-7-9-19(10-8-17)24(30)31)23(29)18-11-13-20(14-12-18)33-22-6-4-3-5-21(22)32-2/h3-14H,15-16H2,1-2H3,(H,30,31)

>  <InChI Key>
GVJMWLZACNDRBC-UHFFFAOYSA-N

