
 CHEMBL270877

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.8194    0.2772   -2.3505 C   0  0  0  0  0
    3.8092   -0.1667   -0.8835 C   0  0  0  0  0
    4.5588   -1.5216   -0.7118 C   0  0  0  0  0
    3.9874   -2.6806   -1.4403 N   0  0  0  0  0
    4.8311   -3.8795   -1.2463 C   0  0  0  0  0
    4.9093   -4.4349    0.1979 C   0  0  0  0  0
    3.6040   -4.5276    0.9038 N   0  0  0  0  0
    2.5935   -3.5057    0.5224 C   0  0  0  0  0
    2.6485   -3.0617   -0.9516 C   0  0  0  0  0
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    2.5964   -4.4597    3.1566 C   0  0  0  0  0
    2.6162   -4.6489    4.5437 C   0  0  0  0  0
    3.7096   -5.2435    5.1436 C   0  0  0  0  0
    4.7613   -5.6797    4.3483 C   0  0  0  0  0
    4.7372   -5.5134    2.9471 C   0  0  0  0  0
    5.7998   -5.9761    2.2042 O   0  0  0  0  0
    6.3222   -7.2392    2.6078 C   0  0  0  0  0
    4.4725    0.8796   -0.0766 N   0  0  0  0  0
    4.1137    0.9645    1.2878 C   0  0  0  0  0
    3.1775    0.1289    1.7683 N   0  0  0  0  0
    2.8197    0.2484    3.0679 C   0  0  0  0  0
    3.3613    1.1556    3.9111 N   0  0  0  0  0
    4.3048    1.9668    3.4340 C   0  0  0  0  0
    4.8662    2.9044    4.2954 C   0  0  0  0  0
    5.8568    3.7928    3.8733 C   0  0  0  0  0
    6.3102    3.7472    2.5622 C   0  0  0  0  0
    5.7608    2.8160    1.6825 C   0  0  0  0  0
    4.7431    1.9228    2.1047 C   0  0  0  0  0
    1.6998   -0.6455    3.6108 C   0  0  0  0  0
    2.0886   -1.4308    4.6594 F   0  0  0  0  0
    0.6264    0.0689    4.0715 F   0  0  0  0  0
    1.1751   -1.5072    2.6857 F   0  0  0  0  0
    3.3000    1.2354   -2.4666 H   0  0  0  0  0
    3.3129   -0.4523   -2.9907 H   0  0  0  0  0
    4.8418    0.4099   -2.7204 H   0  0  0  0  0
    2.7579   -0.2604   -0.5884 H   0  0  0  0  0
    4.6631   -1.7371    0.3574 H   0  0  0  0  0
    5.5851   -1.3713   -1.0771 H   0  0  0  0  0
    5.8467   -3.6818   -1.6128 H   0  0  0  0  0
    4.4452   -4.6735   -1.9013 H   0  0  0  0  0
    5.3361   -5.4367    0.0869 H   0  0  0  0  0
    5.6025   -3.8073    0.7717 H   0  0  0  0  0
    2.7134   -2.6155    1.1487 H   0  0  0  0  0
    1.5868   -3.9113    0.6807 H   0  0  0  0  0
    2.2744   -3.8829   -1.5789 H   0  0  0  0  0
    1.9363   -2.2452   -1.1146 H   0  0  0  0  0
    1.6991   -3.9892    2.7681 H   0  0  0  0  0
    1.7774   -4.3090    5.1459 H   0  0  0  0  0
    3.7435   -5.3714    6.2216 H   0  0  0  0  0
    5.6132   -6.1377    4.8408 H   0  0  0  0  0
    5.5351   -7.9378    2.9123 H   0  0  0  0  0
    7.0582   -7.1074    3.4073 H   0  0  0  0  0
    6.8419   -7.6756    1.7494 H   0  0  0  0  0
    4.3554    1.8032   -0.4867 H   0  0  0  0  0
    4.5227    2.9417    5.3262 H   0  0  0  0  0
    6.2727    4.5138    4.5737 H   0  0  0  0  0
    7.0879    4.4279    2.2264 H   0  0  0  0  0
    6.1362    2.7770    0.6616 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
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 15 16  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 55  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 58  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL270877

>  <PubChem CID>
44454305

>  <Formula>
C23H26F3N5O

>  <Molecular Weight>
445.490000

>  <IUPAC Name>
N-[(2S)-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-/m0/s1

>  <InChI Key>
OPFJKGKEIAOBJQ-INIZCTEOSA-N

