
 CHEMBL121943

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.6347   -1.1889   -2.8643 C   0  0  0  0  0
    2.6170   -1.2957   -1.8441 O   0  0  0  0  0
    3.4336   -0.2146   -1.6360 C   0  0  0  0  0
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    4.3775    1.9757   -2.1795 C   0  0  0  0  0
    3.5329    0.8812   -2.4978 C   0  0  0  0  0
    4.5483    3.1362   -2.9419 C   0  0  0  0  0
    5.3488    4.1498   -2.5768 N   0  0  0  0  0
    5.9835    4.0476   -1.4027 C   0  0  0  0  0
    5.8985    2.9599   -0.6255 N   0  0  0  0  0
    6.7460    5.1096   -0.9109 N   0  0  0  0  0
    6.4111    5.3820    0.5031 C   0  0  0  0  0
    7.3037    6.4915    1.0880 C   0  0  0  0  0
    7.3355    7.6668    0.2132 N   0  0  0  0  0
    7.7506    7.3461   -1.1604 C   0  0  0  0  0
    6.7984    6.3006   -1.7779 C   0  0  0  0  0
    6.6929    8.8724    0.4325 C   0  0  0  0  0
    6.5586    9.7378   -0.4342 O   0  0  0  0  0
    6.0552    9.1533    1.7359 C   0  0  0  0  0
    4.6633    9.3448    1.6994 C   0  0  0  0  0
    3.9619    9.6719    2.8574 C   0  0  0  0  0
    4.6458    9.8108    4.0603 C   0  0  0  0  0
    6.0314    9.6380    4.0984 C   0  0  0  0  0
    6.7642    9.3285    2.9329 C   0  0  0  0  0
    8.2591    9.1961    3.0472 C   0  0  0  0  0
    8.8067   10.1879    3.8059 F   0  0  0  0  0
    8.6081    8.0318    3.6672 F   0  0  0  0  0
    8.9484    9.2149    1.8782 F   0  0  0  0  0
    3.8753    3.3191   -4.1580 N   0  0  0  0  0
    4.0973   -1.3568    0.3232 O   0  0  0  0  0
    4.9792   -1.4659    1.4337 C   0  0  0  0  0
    0.9738   -2.0578   -2.7842 H   0  0  0  0  0
    2.1008   -1.2125   -3.8542 H   0  0  0  0  0
    1.0180   -0.2925   -2.7381 H   0  0  0  0  0
    5.6691    0.8532    0.7109 H   0  0  0  0  0
    2.9725    0.9155   -3.4257 H   0  0  0  0  0
    6.5480    4.4927    1.1306 H   0  0  0  0  0
    5.3606    5.6939    0.5772 H   0  0  0  0  0
    6.9522    6.7401    2.0900 H   0  0  0  0  0
    8.3356    6.1303    1.1749 H   0  0  0  0  0
    7.7806    8.2421   -1.7883 H   0  0  0  0  0
    8.7708    6.9448   -1.1076 H   0  0  0  0  0
    5.7972    6.7399   -1.8824 H   0  0  0  0  0
    7.1714    6.0392   -2.7753 H   0  0  0  0  0
    4.1280    9.2606    0.7544 H   0  0  0  0  0
    2.8870    9.8330    2.8164 H   0  0  0  0  0
    4.1033   10.0721    4.9664 H   0  0  0  0  0
    6.5505    9.7684    5.0486 H   0  0  0  0  0
    4.1410    4.2387   -4.5041 H   0  0  0  0  0
    2.8714    3.2530   -4.0330 H   0  0  0  0  0
    6.0253   -1.4775    1.1087 H   0  0  0  0  0
    4.7755   -2.4194    1.9323 H   0  0  0  0  0
    4.7999   -0.6688    2.1617 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL121943

>  <PubChem CID>
10647689

>  <Formula>
C22H22F3N5O3

>  <Molecular Weight>
461.445000

>  <IUPAC Name>
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CC=C4C(F)(F)F)N)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CC=C4C(F)(F)F)N)OC

>  <InChI Std. ID>
InChI=1S/C22H22F3N5O3/c1-32-17-11-14-16(12-18(17)33-2)27-21(28-19(14)26)30-9-7-29(8-10-30)20(31)13-5-3-4-6-15(13)22(23,24)25/h3-6,11-12H,7-10H2,1-2H3,(H2,26,27,28)

>  <InChI Key>
CTKIHMWDMFAPKL-UHFFFAOYSA-N

