
 CHEMBL3113758

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.4356    0.1121   -0.2279 C   0  0  0  0  0
    1.8401    0.0344    0.1633 N   0  0  0  0  0
    2.5449   -1.0974   -0.4583 C   0  0  0  0  0
    2.7361   -0.9749   -2.0012 C   0  0  0  0  0
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    2.7401    1.4986   -1.6855 C   0  0  0  0  0
    2.7012    2.6519   -2.1294 O   0  0  0  0  0
    2.5768    1.2677   -0.1812 C   0  0  0  0  0
    2.9601    0.6059   -3.9443 C   0  0  0  0  0
    4.3090    0.7728   -4.6058 C   0  0  0  0  0
    4.6318    0.0122   -5.7340 C   0  0  0  0  0
    5.8405    0.2094   -6.4043 C   0  0  0  0  0
    6.7566    1.1721   -5.9678 C   0  0  0  0  0
    6.4292    1.9592   -4.8657 C   0  0  0  0  0
    5.2194    1.7560   -4.1878 C   0  0  0  0  0
    7.9063    1.2164   -6.7006 O   0  0  0  0  0
    8.9470    2.0800   -6.2842 C   0  0  0  0  0
   10.0778    1.7291   -6.9417 F   0  0  0  0  0
    8.6613    3.3592   -6.6013 F   0  0  0  0  0
    9.2009    1.9827   -4.9606 F   0  0  0  0  0
    3.7249   -2.0158   -2.5216 C   0  0  0  0  0
    5.0770   -2.0241   -2.0961 C   0  0  0  0  0
    5.9369   -3.0440   -2.5216 C   0  0  0  0  0
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    4.1681   -4.0218   -3.8405 C   0  0  0  0  0
    3.2867   -3.0243   -3.4143 C   0  0  0  0  0
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    1.3644   -4.1074   -4.3158 C   0  0  0  0  0
    5.4562   -1.0123   -1.2555 O   0  0  0  0  0
    6.8349   -0.8865   -0.9551 C   0  0  0  0  0
   -0.0627    0.9281    0.3071 H   0  0  0  0  0
   -0.0869   -0.8095    0.0539 H   0  0  0  0  0
    0.2851    0.2723   -1.3005 H   0  0  0  0  0
    2.0226   -2.0354   -0.2284 H   0  0  0  0  0
    3.5046   -1.1905    0.0626 H   0  0  0  0  0
    1.7399   -1.1956   -2.4040 H   0  0  0  0  0
    3.5796    1.2435    0.2665 H   0  0  0  0  0
    2.0600    2.1340    0.2517 H   0  0  0  0  0
    2.3618    1.4952   -4.1795 H   0  0  0  0  0
    2.4159   -0.2290   -4.4024 H   0  0  0  0  0
    3.9395   -0.7396   -6.1084 H   0  0  0  0  0
    6.0669   -0.3911   -7.2835 H   0  0  0  0  0
    7.0808    2.7475   -4.5003 H   0  0  0  0  0
    4.9823    2.3872   -3.3341 H   0  0  0  0  0
    6.9705   -3.0942   -2.1940 H   0  0  0  0  0
    6.1634   -4.8199   -3.7144 H   0  0  0  0  0
    3.8682   -4.7918   -4.5427 H   0  0  0  0  0
    1.3239   -4.8526   -3.5126 H   0  0  0  0  0
    1.8401   -4.5152   -5.2132 H   0  0  0  0  0
    0.3335   -3.8516   -4.5878 H   0  0  0  0  0
    7.4300   -0.7376   -1.8642 H   0  0  0  0  0
    7.2016   -1.7439   -0.3790 H   0  0  0  0  0
    6.9640    0.0048   -0.3281 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3113758

>  <PubChem CID>
69084057

>  <Formula>
C21H23F3N2O4

>  <Molecular Weight>
424.420000

>  <IUPAC Name>
6-(2,6-dimethoxyphenyl)-4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CC(N(C(=O)C1)CC2=CC=C(C=C2)OC(F)(F)F)C3=C(C=CC=C3OC)OC

>  <Isomeric SMILES>
CN1CC(N(C(=O)C1)CC2=CC=C(C=C2)OC(F)(F)F)C3=C(C=CC=C3OC)OC

>  <InChI Std. ID>
InChI=1S/C21H23F3N2O4/c1-25-12-16(20-17(28-2)5-4-6-18(20)29-3)26(19(27)13-25)11-14-7-9-15(10-8-14)30-21(22,23)24/h4-10,16H,11-13H2,1-3H3

>  <InChI Key>
ALGWFSZKLHWWKG-UHFFFAOYSA-N

