
 CHEMBL370652

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.1907   -2.3575    1.0673 C   0  0  0  0  0
   -0.5855   -1.1328    1.5215 C   0  0  0  0  0
    0.0864    0.0316    0.9595 N   0  0  0  0  0
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    1.5786   -1.8487    0.6823 C   0  0  0  0  0
    1.9512   -2.3179   -0.6435 N   0  0  0  0  0
    3.2200   -2.1319   -1.1466 C   0  0  0  0  0
    4.1152   -1.5509   -0.5477 O   0  0  0  0  0
    3.4421   -2.6653   -2.5160 C   0  0  0  0  0
    2.8454   -3.8661   -2.9152 C   0  0  0  0  0
    3.0799   -4.3608   -4.1943 C   0  0  0  0  0
    3.9054   -3.6563   -5.0736 C   0  0  0  0  0
    4.5203   -2.4512   -4.6916 C   0  0  0  0  0
    4.2818   -1.9675   -3.3948 C   0  0  0  0  0
    5.3725   -1.7323   -5.6571 C   0  0  0  0  0
    5.2528   -1.6716   -7.0364 C   0  0  0  0  0
    6.2814   -0.9006   -7.6533 C   0  0  0  0  0
    7.1613   -0.3901   -6.7293 C   0  0  0  0  0
    6.7519   -0.8463   -5.1355 S   0  0  0  0  0
   -0.5404    0.6464   -0.2098 C   0  0  0  0  0
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    0.4643   -3.0392   -5.4837 F   0  0  0  0  0
   -1.7035   -2.9364   -5.5335 F   0  0  0  0  0
    0.2546   -3.0989    1.8718 H   0  0  0  0  0
   -0.3186   -2.8406    0.2252 H   0  0  0  0  0
   -0.5315   -1.0635    2.6147 H   0  0  0  0  0
   -1.6498   -1.1985    1.2715 H   0  0  0  0  0
    2.0152    0.2279    0.0182 H   0  0  0  0  0
    2.0004   -0.0310    1.7486 H   0  0  0  0  0
    2.3314   -2.2341    1.3812 H   0  0  0  0  0
    1.2069   -2.4869   -1.3099 H   0  0  0  0  0
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    2.6256   -5.2973   -4.5100 H   0  0  0  0  0
    4.0778   -4.0739   -6.0638 H   0  0  0  0  0
    4.7341   -1.0378   -3.0545 H   0  0  0  0  0
    4.4566   -2.1573   -7.5883 H   0  0  0  0  0
    6.3678   -0.7312   -8.7197 H   0  0  0  0  0
    8.0296    0.2272   -6.9117 H   0  0  0  0  0
   -0.0595    1.6191   -0.3832 H   0  0  0  0  0
   -1.5777    0.9103    0.0386 H   0  0  0  0  0
   -2.3905   -1.1698   -1.1246 H   0  0  0  0  0
   -2.4156   -2.3608   -3.2744 H   0  0  0  0  0
    1.2799   -0.4278   -4.3877 H   0  0  0  0  0
    1.2987    0.7652   -2.2388 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
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 17 18  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL370652

>  <PubChem CID>
44405490

>  <Formula>
C23H21F3N2OS

>  <Molecular Weight>
430.489000

>  <IUPAC Name>
3-thiophen-2-yl-N-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CC1NC(=O)C2=CC=CC(=C2)C3=CC=CS3)CC4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CN(C[C@H]1NC(=O)C2=CC=CC(=C2)C3=CC=CS3)CC4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H21F3N2OS/c24-23(25,26)19-8-6-16(7-9-19)14-28-11-10-20(15-28)27-22(29)18-4-1-3-17(13-18)21-5-2-12-30-21/h1-9,12-13,20H,10-11,14-15H2,(H,27,29)/t20-/m0/s1

>  <InChI Key>
AWAXPOLEGZALIG-FQEVSTJZSA-N

