
 CHEMBL224799

 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.1330    2.4261   -1.3921 C   0  0  0  0  0
   -1.9576    3.3764   -1.2375 C   0  0  0  0  0
   -1.0347    2.7255   -0.2962 N   0  0  0  0  0
   -1.9263    2.0753    0.6836 C   0  0  0  0  0
   -3.1957    1.6686   -0.0656 C   0  0  0  0  0
   -3.2687    0.1715   -0.2382 C   0  0  0  0  0
   -3.3090   -0.4561   -1.2837 O   0  0  0  0  0
   -3.3342   -0.4806    0.9400 O   0  0  0  0  0
   -0.1618    1.7280   -0.9466 C   0  0  0  0  0
    0.8125    2.3337   -1.9331 C   0  0  0  0  0
    1.7078    3.3348   -1.5341 C   0  0  0  0  0
    2.5907    3.9137   -2.4514 C   0  0  0  0  0
    2.5974    3.4887   -3.7788 C   0  0  0  0  0
    1.7183    2.4784   -4.1768 C   0  0  0  0  0
    0.8319    1.9035   -3.2649 C   0  0  0  0  0
    3.3738    3.9857   -4.7884 O   0  0  0  0  0
    4.2883    5.0466   -4.5012 C   0  0  0  0  0
    3.5940    6.3746   -4.6188 C   0  0  0  0  0
    2.2927    6.6694   -4.9672 C   0  0  0  0  0
    2.0132    8.0788   -5.0209 C   0  0  0  0  0
    3.1494    8.8237   -4.7229 C   0  0  0  0  0
    4.4737    7.8038   -4.3070 S   0  0  0  0  0
    3.3660   10.3054   -4.7123 C   0  0  0  0  0
    2.8674   10.8769   -3.5831 F   0  0  0  0  0
    4.6801   10.6564   -4.7652 F   0  0  0  0  0
    2.7722   10.9275   -5.7636 F   0  0  0  0  0
    0.7232    8.6571   -5.4121 C   0  0  0  0  0
    0.1459    9.7288   -4.7202 C   0  0  0  0  0
   -1.0885   10.2517   -5.1194 C   0  0  0  0  0
   -1.7740    9.6892   -6.1938 C   0  0  0  0  0
   -1.2263    8.6050   -6.8723 C   0  0  0  0  0
    0.0163    8.0952   -6.4873 C   0  0  0  0  0
   -4.0599    2.9798   -1.5756 H   0  0  0  0  0
   -2.9721    1.7646   -2.2496 H   0  0  0  0  0
   -2.3038    4.3154   -0.7864 H   0  0  0  0  0
   -1.5130    3.6460   -2.2006 H   0  0  0  0  0
   -1.4327    1.2601    1.2245 H   0  0  0  0  0
   -2.1899    2.8275    1.4386 H   0  0  0  0  0
   -4.0907    1.9772    0.4891 H   0  0  0  0  0
   -3.4021   -1.4257    0.6849 H   0  0  0  0  0
   -0.7461    0.9413   -1.4393 H   0  0  0  0  0
    0.4424    1.2244   -0.1800 H   0  0  0  0  0
    1.7012    3.6844   -0.5032 H   0  0  0  0  0
    3.2391    4.7045   -2.0918 H   0  0  0  0  0
    1.7133    2.1450   -5.2118 H   0  0  0  0  0
    0.1489    1.1290   -3.6063 H   0  0  0  0  0
    5.0646    4.9942   -5.2743 H   0  0  0  0  0
    4.8006    4.9098   -3.5427 H   0  0  0  0  0
    1.5589    5.9012   -5.1882 H   0  0  0  0  0
    0.6317   10.1687   -3.8537 H   0  0  0  0  0
   -1.5176   11.0947   -4.5848 H   0  0  0  0  0
   -2.7373   10.0915   -6.4969 H   0  0  0  0  0
   -1.7631    8.1540   -7.7033 H   0  0  0  0  0
    0.4259    7.2531   -7.0406 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224799

>  <PubChem CID>
10195325

>  <Formula>
C24H22F3NO3S

>  <Molecular Weight>
461.499000

>  <IUPAC Name>
1-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CC1C(=O)O)CC2=CC=C(C=C2)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CC1C(=O)O)CC2=CC=C(C=C2)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H22F3NO3S/c25-24(26,27)22-21(17-4-2-1-3-5-17)12-20(32-22)15-31-19-8-6-16(7-9-19)13-28-11-10-18(14-28)23(29)30/h1-9,12,18H,10-11,13-15H2,(H,29,30)

>  <InChI Key>
BPANWCJVYBGZFM-UHFFFAOYSA-N

