
 CHEMBL257899

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.4138    0.7212    0.7635 C   0  0  0  0  0
    2.4478    0.4447   -0.3539 C   0  0  0  0  0
    3.4002    1.6581   -0.3954 C   0  0  0  0  0
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    2.4886   -2.0500    0.4530 N   0  0  0  0  0
    1.6590   -2.6777   -0.6092 C   0  0  0  0  0
    2.4379   -3.4540   -1.6999 C   0  0  0  0  0
    3.2984   -4.4571   -1.0552 N   0  0  0  0  0
    4.2139   -3.8993   -0.0551 C   0  0  0  0  0
    3.4051   -3.0895    0.9926 C   0  0  0  0  0
    3.4764   -5.7228   -1.5958 C   0  0  0  0  0
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    1.1219   -6.0228   -1.8828 O   0  0  0  0  0
    0.0775   -6.9481   -1.6169 C   0  0  0  0  0
    1.6814    0.3534   -1.6173 N   0  0  0  0  0
    2.2754    0.0395   -2.8429 C   0  0  0  0  0
    3.6111   -0.0394   -2.9176 N   0  0  0  0  0
    4.1755   -0.4061   -4.0862 C   0  0  0  0  0
    3.4642   -0.7025   -5.1947 N   0  0  0  0  0
    2.1323   -0.6354   -5.1157 C   0  0  0  0  0
    1.3838   -0.9727   -6.2368 C   0  0  0  0  0
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    0.0409   -0.2334   -3.9394 C   0  0  0  0  0
    1.4599   -0.2573   -3.9478 C   0  0  0  0  0
    5.7032   -0.5103   -4.1526 C   0  0  0  0  0
    6.1466   -1.7702   -4.4443 F   0  0  0  0  0
    6.2571    0.3040   -5.1016 F   0  0  0  0  0
    6.3300   -0.1730   -2.9825 F   0  0  0  0  0
    0.6372   -0.0513    0.7966 H   0  0  0  0  0
    0.9011    1.6769    0.6001 H   0  0  0  0  0
    1.8931    0.7642    1.7480 H   0  0  0  0  0
    2.8734    2.5651   -0.7137 H   0  0  0  0  0
    4.2396    1.5079   -1.0799 H   0  0  0  0  0
    3.8295    1.8529    0.5944 H   0  0  0  0  0
    3.9054   -0.5813    0.8415 H   0  0  0  0  0
    3.9378   -1.1345   -0.8058 H   0  0  0  0  0
    0.9845   -1.9526   -1.0683 H   0  0  0  0  0
    0.9885   -3.3906   -0.1088 H   0  0  0  0  0
    1.7295   -3.8725   -2.4196 H   0  0  0  0  0
    3.0717   -2.7719   -2.2759 H   0  0  0  0  0
    4.7516   -4.6871    0.4852 H   0  0  0  0  0
    4.9591   -3.2625   -0.5462 H   0  0  0  0  0
    2.7906   -3.7976    1.5650 H   0  0  0  0  0
    4.0945   -2.6474    1.7221 H   0  0  0  0  0
    5.6362   -5.6921   -1.4158 H   0  0  0  0  0
    5.9940   -7.9735   -2.2161 H   0  0  0  0  0
    4.0703   -9.3708   -2.9240 H   0  0  0  0  0
    1.7971   -8.4692   -2.8224 H   0  0  0  0  0
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    1.0450    1.1366   -1.7362 H   0  0  0  0  0
    1.9028   -1.2785   -7.1431 H   0  0  0  0  0
   -0.5658   -1.2242   -7.1236 H   0  0  0  0  0
   -1.7746   -0.5560   -5.0569 H   0  0  0  0  0
   -0.4996    0.0326   -3.0338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 19  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
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 11 12  2  0  0  0
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 27 28  1  0  0  0
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 28 61  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL257899

>  <PubChem CID>
44454216

>  <Formula>
C24H28F3N5O

>  <Molecular Weight>
459.517000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C24H28F3N5O/c1-23(2,16-31-12-14-32(15-13-31)19-10-6-7-11-20(19)33-3)30-21-17-8-4-5-9-18(17)28-22(29-21)24(25,26)27/h4-11H,12-16H2,1-3H3,(H,28,29,30)

>  <InChI Key>
FDSBFCLFSPDFRP-UHFFFAOYSA-N

