
 SCHEMBL9999028

 63 66  0  0  0  0  0  0  0  0999 V2000
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   11.9276    3.3798   -9.2070 C   0  0  0  0  0
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   14.3726    2.7739   -9.1413 C   0  0  0  0  0
   14.3318    1.6940   -9.9693 F   0  0  0  0  0
   14.7629    3.8242   -9.9148 F   0  0  0  0  0
   15.3987    2.5444   -8.2763 F   0  0  0  0  0
    1.5507   -3.6998   -4.7164 H   0  0  0  0  0
    0.8976   -3.0659   -6.2367 H   0  0  0  0  0
    0.1477   -2.5990   -4.6789 H   0  0  0  0  0
    1.3638   -0.9512   -6.9702 H   0  0  0  0  0
    2.4899    0.1088   -6.1222 H   0  0  0  0  0
    0.8064   -0.0122   -5.5550 H   0  0  0  0  0
    3.2055    0.5346   -4.2653 H   0  0  0  0  0
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    4.4327    1.0829   -2.4068 H   0  0  0  0  0
    5.3258   -0.3813   -0.7245 H   0  0  0  0  0
    4.5756   -1.7891   -1.4272 H   0  0  0  0  0
    6.8818   -1.9251   -2.0132 H   0  0  0  0  0
    6.6927   -1.9469   -4.5283 H   0  0  0  0  0
    5.3057   -2.6349   -3.7215 H   0  0  0  0  0
    5.4866    0.2011   -4.8746 H   0  0  0  0  0
    4.6534   -1.1621   -5.5996 H   0  0  0  0  0
    7.6452   -0.1718   -0.5820 H   0  0  0  0  0
    7.6656    1.4944   -1.1773 H   0  0  0  0  0
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   11.9957    3.4760  -10.2903 H   0  0  0  0  0
    9.8480    3.9262   -9.1737 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL9999028

>  <PubChem CID>
54769532

>  <Formula>
C23H29F3N6O2

>  <Molecular Weight>
478.520000

>  <IUPAC Name>
N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C(=O)C1CCC(CC1)N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CN(C)C(=O)C1CCC(CC1)N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H29F3N6O2/c1-31(2)22(34)14-3-6-17(7-4-14)32-11-16(12-32)30-20(33)10-27-21-18-9-15(23(24,25)26)5-8-19(18)28-13-29-21/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,30,33)(H,27,28,29)

>  <InChI Key>
GIYOENVVCBLRNN-UHFFFAOYSA-N

