
 CHEMBL256478

 58 61  0  0  0  0  0  0  0  0999 V2000
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    4.0765    3.3876   -5.4663 C   0  0  0  0  0
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    4.6227    5.1091   -0.3111 F   0  0  0  0  0
    3.9626   -0.7270    1.8415 H   0  0  0  0  0
    2.2457   -1.0749    1.5442 H   0  0  0  0  0
    2.7113    0.0400    2.8300 H   0  0  0  0  0
    3.6245    1.6327    1.2107 H   0  0  0  0  0
    4.4072    0.1763   -0.5024 H   0  0  0  0  0
    3.3275    1.3282   -1.2519 H   0  0  0  0  0
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    0.7862   -1.3627   -1.8965 H   0  0  0  0  0
   -0.0596    0.7114   -2.8420 H   0  0  0  0  0
    1.3612    1.6262   -2.3382 H   0  0  0  0  0
    3.6147   -0.5089   -4.5538 H   0  0  0  0  0
    3.7320    0.8271   -3.3818 H   0  0  0  0  0
    2.8966   -2.0518   -2.8144 H   0  0  0  0  0
    4.3840   -1.2855   -2.3108 H   0  0  0  0  0
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  1  2  1  0  0  0
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  3  4  1  0  0  0
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  7 10  1  0  0  0
  8  9  1  0  0  0
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 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL256478

>  <PubChem CID>
44454274

>  <Formula>
C23H26F3N5O

>  <Molecular Weight>
445.490000

>  <IUPAC Name>
N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]-2-(trifluoromethyl)quinazolin-4-amine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(CN1CCN(CC1)C2=CC=CC=C2OC)NC3=NC(=NC4=CC=CC=C43)C(F)(F)F

>  <Isomeric SMILES>
C[C@H](CN1CCN(CC1)C2=CC=CC=C2OC)NC3=NC(=NC4=CC=CC=C43)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H26F3N5O/c1-16(15-30-11-13-31(14-12-30)19-9-5-6-10-20(19)32-2)27-21-17-7-3-4-8-18(17)28-22(29-21)23(24,25)26/h3-10,16H,11-15H2,1-2H3,(H,27,28,29)/t16-/m1/s1

>  <InChI Key>
OPFJKGKEIAOBJQ-MRXNPFEDSA-N

