
 CHEMBL406676

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.7651   -1.1658   -0.4429 C   0  0  0  0  0
    2.0129    0.1169   -0.1074 C   0  0  0  0  0
    2.8799    1.3965   -0.1914 C   0  0  0  0  0
    1.9872    2.6655    0.0445 C   0  0  0  0  0
    0.8021    2.7899   -0.8261 N   0  0  0  0  0
   -0.0807    3.8890   -0.3790 C   0  0  0  0  0
    0.4007    5.3357   -0.6675 C   0  0  0  0  0
    0.8253    5.5205   -2.0725 N   0  0  0  0  0
    1.7386    4.4446   -2.5373 C   0  0  0  0  0
    1.1551    3.0441   -2.2352 C   0  0  0  0  0
    1.0758    6.8273   -2.5586 C   0  0  0  0  0
    1.4702    6.9896   -3.9090 C   0  0  0  0  0
    1.7250    8.2354   -4.4958 C   0  0  0  0  0
    1.5697    9.3908   -3.7535 C   0  0  0  0  0
    1.1537    9.2932   -2.4311 C   0  0  0  0  0
    0.8868    8.0397   -1.8385 C   0  0  0  0  0
    0.5222    8.0076   -0.5087 O   0  0  0  0  0
   -0.4492    8.9835   -0.1346 C   0  0  0  0  0
    3.9058    1.3411    0.8647 N   0  0  0  0  0
    4.9297    2.3061    0.8379 C   0  0  0  0  0
    5.1643    2.9841   -0.2963 N   0  0  0  0  0
    6.1686    3.8923   -0.2952 C   0  0  0  0  0
    6.9454    4.1456    0.7851 N   0  0  0  0  0
    6.6879    3.4818    1.9130 C   0  0  0  0  0
    7.4372    3.7614    3.0512 C   0  0  0  0  0
    7.1910    3.1306    4.2745 C   0  0  0  0  0
    6.1782    2.1877    4.3741 C   0  0  0  0  0
    5.4252    1.8797    3.2448 C   0  0  0  0  0
    5.6744    2.5232    2.0073 C   0  0  0  0  0
    6.4426    4.6863   -1.5781 C   0  0  0  0  0
    6.3046    6.0373   -1.4125 F   0  0  0  0  0
    7.7118    4.5050   -2.0593 F   0  0  0  0  0
    5.6156    4.3634   -2.6173 F   0  0  0  0  0
    2.0662   -2.0079   -0.4790 H   0  0  0  0  0
    3.5214   -1.4038    0.3115 H   0  0  0  0  0
    3.2565   -1.0924   -1.4183 H   0  0  0  0  0
    1.5792    0.0207    0.8957 H   0  0  0  0  0
    1.1752    0.1915   -0.8108 H   0  0  0  0  0
    3.3516    1.4321   -1.1803 H   0  0  0  0  0
    2.6021    3.5699   -0.0108 H   0  0  0  0  0
    1.6390    2.6131    1.0866 H   0  0  0  0  0
   -0.2962    3.7875    0.6909 H   0  0  0  0  0
   -1.0477    3.7501   -0.8813 H   0  0  0  0  0
   -0.4664    5.9678   -0.4425 H   0  0  0  0  0
    1.2244    5.5885    0.0108 H   0  0  0  0  0
    1.8960    4.4600   -3.6169 H   0  0  0  0  0
    2.7211    4.5644   -2.0641 H   0  0  0  0  0
    0.2382    2.9199   -2.8301 H   0  0  0  0  0
    1.8391    2.2734   -2.6080 H   0  0  0  0  0
    1.5647    6.1338   -4.5712 H   0  0  0  0  0
    2.0382    8.2894   -5.5342 H   0  0  0  0  0
    1.7687   10.3613   -4.1971 H   0  0  0  0  0
    1.0595   10.2110   -1.8614 H   0  0  0  0  0
   -1.2218    9.1163   -0.9008 H   0  0  0  0  0
    0.0349    9.9369    0.1010 H   0  0  0  0  0
   -0.9422    8.6316    0.7782 H   0  0  0  0  0
    4.3404    0.4296    0.9616 H   0  0  0  0  0
    8.2271    4.5070    2.9890 H   0  0  0  0  0
    7.7852    3.3885    5.1475 H   0  0  0  0  0
    5.9643    1.7035    5.3234 H   0  0  0  0  0
    4.6153    1.1579    3.3336 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  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 19  1  0  0  0
  3  4  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
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 30  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 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>
CHEMBL406676

>  <PubChem CID>
44454245

>  <Formula>
C24H28F3N5O

>  <Molecular Weight>
459.517000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C24H28F3N5O/c1-3-17(16-31-12-14-32(15-13-31)20-10-6-7-11-21(20)33-2)28-22-18-8-4-5-9-19(18)29-23(30-22)24(25,26)27/h4-11,17H,3,12-16H2,1-2H3,(H,28,29,30)/t17-/m0/s1

>  <InChI Key>
HQSTUFQPVLSVBX-KRWDZBQOSA-N

