
 CHEMBL1224344

 50 52  0  0  0  0  0  0  0  0999 V2000
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    2.5828   -0.0094    0.2058 C   0  0  0  0  0
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    3.7862   -1.6235   -3.0693 C   0  0  0  0  0
    4.0338   -2.9300   -2.6485 C   0  0  0  0  0
    3.8290   -3.2840   -1.3127 C   0  0  0  0  0
    3.3795   -2.3349   -0.3945 C   0  0  0  0  0
    3.9536   -1.1558   -4.3442 O   0  0  0  0  0
    3.9461   -2.1345   -5.3768 C   0  0  0  0  0
    3.0926    1.3589    0.0199 N   0  0  0  0  0
    4.4780    1.4905    0.4662 C   0  0  0  0  0
    4.9474    2.9222    0.3427 C   0  0  0  0  0
    4.9599    3.7749    1.4606 C   0  0  0  0  0
    5.4362    5.1037    1.3908 C   0  0  0  0  0
    5.8927    5.5588    0.1361 C   0  0  0  0  0
    5.8427    4.7297   -0.9925 C   0  0  0  0  0
    5.3706    3.4224   -0.8913 C   0  0  0  0  0
    6.5892    7.1293   -0.0902 Cl  0  0  0  0  0
    5.4523    5.9223    2.6240 C   0  0  0  0  0
    4.8368    7.1825    2.6860 C   0  0  0  0  0
    4.8611    7.9479    3.8586 C   0  0  0  0  0
    5.4867    7.4627    5.0145 C   0  0  0  0  0
    6.0821    6.1958    4.9713 C   0  0  0  0  0
    6.0694    5.4422    3.7927 C   0  0  0  0  0
    5.5131    8.2673    6.2902 C   0  0  0  0  0
    4.7544    7.7053    7.2723 F   0  0  0  0  0
    6.7670    8.3842    6.8102 F   0  0  0  0  0
    5.0507    9.5404    6.1447 F   0  0  0  0  0
    0.6191    0.6786    0.8574 H   0  0  0  0  0
    0.6348   -0.9868    0.2687 H   0  0  0  0  0
    0.7150    0.3529   -0.8833 H   0  0  0  0  0
    2.8327   -0.3408    1.2224 H   0  0  0  0  0
    3.1581    0.3434   -2.4793 H   0  0  0  0  0
    4.3943   -3.6912   -3.3320 H   0  0  0  0  0
    4.0169   -4.3048   -0.9900 H   0  0  0  0  0
    3.2110   -2.6377    0.6366 H   0  0  0  0  0
    3.9460   -1.6076   -6.3358 H   0  0  0  0  0
    3.0407   -2.7495   -5.3330 H   0  0  0  0  0
    4.8470   -2.7554   -5.3413 H   0  0  0  0  0
    2.5196    2.0080    0.5561 H   0  0  0  0  0
    5.1492    0.8548   -0.1234 H   0  0  0  0  0
    4.5796    1.1710    1.5115 H   0  0  0  0  0
    4.5948    3.3918    2.4142 H   0  0  0  0  0
    6.1880    5.0957   -1.9575 H   0  0  0  0  0
    5.3419    2.7892   -1.7754 H   0  0  0  0  0
    4.3303    7.5892    1.8117 H   0  0  0  0  0
    4.3877    8.9292    3.8600 H   0  0  0  0  0
    6.5679    5.7896    5.8581 H   0  0  0  0  0
    6.5575    4.4693    3.7922 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
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 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1224344

>  <PubChem CID>
49866054

>  <Formula>
C23H21ClF3NO

>  <Molecular Weight>
419.872000

>  <IUPAC Name>
(1R)-N-[[4-chloro-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(3-methoxyphenyl)ethanamine

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC(=CC=C1)OC)NCC2=CC(=C(C=C2)Cl)C3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
C[C@H](C1=CC(=CC=C1)OC)NCC2=CC(=C(C=C2)Cl)C3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H21ClF3NO/c1-15(18-4-3-5-20(13-18)29-2)28-14-16-6-11-22(24)21(12-16)17-7-9-19(10-8-17)23(25,26)27/h3-13,15,28H,14H2,1-2H3/t15-/m1/s1

>  <InChI Key>
DYTWTDGDADYCBL-OAHLLOKOSA-N

