
 CHEMBL234829

 61 65  0  0  0  0  0  0  0  0999 V2000
    5.4074    0.3545   -2.7300 C   0  0  0  0  0
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    5.7824   -6.1355  -10.4114 C   0  0  0  0  0
    6.5886   -5.9766  -11.4966 F   0  0  0  0  0
    6.2838   -7.1996   -9.7248 F   0  0  0  0  0
    4.5768   -6.5432  -10.8978 F   0  0  0  0  0
    6.1375    1.1000   -2.4001 H   0  0  0  0  0
    5.2143    0.5037   -3.7967 H   0  0  0  0  0
    5.8736   -0.6273   -2.6085 H   0  0  0  0  0
    3.6843    1.4676   -2.1623 H   0  0  0  0  0
    2.9571   -0.5824   -3.3773 H   0  0  0  0  0
    2.1028   -0.2879   -1.8533 H   0  0  0  0  0
    2.7282   -1.5936    0.1716 H   0  0  0  0  0
    4.0014   -2.8204    0.0371 H   0  0  0  0  0
    5.7064   -1.0768   -0.4229 H   0  0  0  0  0
    3.9641   -0.3097    1.9706 H   0  0  0  0  0
    5.6513    0.1194    1.7369 H   0  0  0  0  0
    5.2045   -1.5867    1.9659 H   0  0  0  0  0
    1.4199   -2.6412   -1.6265 H   0  0  0  0  0
    2.6490   -3.8927   -1.6386 H   0  0  0  0  0
    3.8607   -4.5049   -3.7631 H   0  0  0  0  0
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    2.5766    2.7638   -7.2050 H   0  0  0  0  0
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    3.5944   -4.5964   -9.8796 H   0  0  0  0  0
    7.8137   -4.8748   -9.0929 H   0  0  0  0  0
    7.6969   -2.8213   -7.7480 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 43  1  0  0  0
  8 44  1  0  0  0
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  9 10  1  0  0  0
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  9 48  1  0  0  0
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 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL234829

>  <PubChem CID>
44431661

>  <Formula>
C27H27F3N2OS

>  <Molecular Weight>
484.581000

>  <IUPAC Name>
2,6-dimethyl-4-[[4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]phenyl]methyl]morpholine

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CN(CC(O1)C)CC2=CC=C(C=C2)CN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CC1CN(CC(O1)C)CC2=CC=C(C=C2)CN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H27F3N2OS/c1-18-14-31(15-19(2)33-18)16-20-7-9-21(10-8-20)17-32-23-5-3-4-6-25(23)34-26-12-11-22(13-24(26)32)27(28,29)30/h3-13,18-19H,14-17H2,1-2H3

>  <InChI Key>
AWVOBGFKVYPFBL-UHFFFAOYSA-N

