
 CHEMBL377968

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.2976    1.2814    1.1781 C   0  0  0  0  0
    2.0728    0.7366    2.3806 C   0  0  0  0  0
    1.4564   -0.6294    2.6588 C   0  0  0  0  0
    0.2772   -0.7101    1.7999 N   0  0  0  0  0
    0.5517    0.0787    0.5975 C   0  0  0  0  0
    1.2949   -0.6307   -0.5276 C   0  0  0  0  0
    1.5668    0.0855   -1.7099 C   0  0  0  0  0
    2.1850   -0.5213   -2.8102 C   0  0  0  0  0
    2.5271   -1.8682   -2.7562 C   0  0  0  0  0
    2.2876   -2.5879   -1.5880 C   0  0  0  0  0
    1.6687   -1.9818   -0.4898 C   0  0  0  0  0
    3.1182   -2.5740   -3.7647 O   0  0  0  0  0
    2.8185   -2.1352   -5.0922 C   0  0  0  0  0
    3.0590   -3.3051   -6.0042 C   0  0  0  0  0
    3.0272   -4.6517   -5.7113 C   0  0  0  0  0
    3.2734   -5.4969   -6.8466 C   0  0  0  0  0
    3.4579   -4.7406   -7.9992 C   0  0  0  0  0
    3.3883   -3.0514   -7.6570 S   0  0  0  0  0
    3.7053   -5.1646   -9.4140 C   0  0  0  0  0
    3.3868   -4.2051  -10.3251 F   0  0  0  0  0
    5.0155   -5.4658   -9.6217 F   0  0  0  0  0
    2.9897   -6.2641   -9.7657 F   0  0  0  0  0
    3.2848   -6.9623   -6.7961 C   0  0  0  0  0
    4.2673   -7.7223   -7.4426 C   0  0  0  0  0
    4.2682   -9.1174   -7.3416 C   0  0  0  0  0
    3.3063   -9.7665   -6.5706 C   0  0  0  0  0
    2.3360   -9.0231   -5.9053 C   0  0  0  0  0
    2.3221   -7.6310   -6.0222 C   0  0  0  0  0
    1.9990    1.6445    3.5827 C   0  0  0  0  0
    1.5858    2.7932    3.6203 O   0  0  0  0  0
    2.5534    1.0980    4.6842 O   0  0  0  0  0
    0.5660    2.0375    1.4911 H   0  0  0  0  0
    1.9760    1.7688    0.4703 H   0  0  0  0  0
    3.1320    0.6310    2.1141 H   0  0  0  0  0
    2.1722   -1.4167    2.3952 H   0  0  0  0  0
    1.1675   -0.7878    3.7021 H   0  0  0  0  0
    0.0001   -1.6636    1.5880 H   0  0  0  0  0
   -0.4091    0.4047    0.1790 H   0  0  0  0  0
    1.2858    1.1348   -1.7876 H   0  0  0  0  0
    2.3891    0.0827   -3.6884 H   0  0  0  0  0
    2.5649   -3.6382   -1.5362 H   0  0  0  0  0
    1.4838   -2.5992    0.3838 H   0  0  0  0  0
    3.4756   -1.2970   -5.3498 H   0  0  0  0  0
    1.7668   -1.8346   -5.1869 H   0  0  0  0  0
    2.8402   -5.0216   -4.7087 H   0  0  0  0  0
    5.0580   -7.2509   -8.0192 H   0  0  0  0  0
    5.0294   -9.6967   -7.8584 H   0  0  0  0  0
    3.3174  -10.8498   -6.4834 H   0  0  0  0  0
    1.5908   -9.5240   -5.2926 H   0  0  0  0  0
    1.5500   -7.0743   -5.4954 H   0  0  0  0  0
    2.4684    1.8031    5.3611 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL377968

>  <PubChem CID>
44413274

>  <Formula>
C23H20F3NO3S

>  <Molecular Weight>
447.472000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(CNC1C2=CC=C(C=C2)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(CNC1C2=CC=C(C=C2)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H20F3NO3S/c24-23(25,26)21-19(14-4-2-1-3-5-14)11-18(31-21)13-30-17-8-6-15(7-9-17)20-10-16(12-27-20)22(28)29/h1-9,11,16,20,27H,10,12-13H2,(H,28,29)

>  <InChI Key>
DHVYHNBDKXSJGJ-UHFFFAOYSA-N

