
 CHEMBL205492

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.3210    1.4886   -0.0492 C   0  0  0  0  0
   -1.1571    1.1209   -0.2101 C   0  0  0  0  0
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    1.0639   -2.3175    2.9375 C   0  0  0  0  0
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    3.7848   -4.9375    2.9929 C   0  0  0  0  0
    4.8551   -4.7371    4.0629 C   0  0  0  0  0
    4.4734   -5.3469    5.2130 F   0  0  0  0  0
    6.0317   -5.2907    3.6934 F   0  0  0  0  0
    5.0781   -3.4394    4.3571 F   0  0  0  0  0
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   -6.6838    3.8110   -1.8416 O   0  0  0  0  0
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   -6.0948    3.0500    0.3713 O   0  0  0  0  0
    0.6444    2.0725   -0.9213 H   0  0  0  0  0
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    1.5162   -1.5832   -1.0622 H   0  0  0  0  0
    1.2721   -0.1438   -2.0378 H   0  0  0  0  0
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    3.1236   -5.7712    3.2538 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 36  1  0  0  0
  2  3  1  0  0  0
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  2 38  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL205492

>  <PubChem CID>
9983233

>  <Formula>
C23H22ClF3N4O3

>  <Molecular Weight>
494.899000

>  <IUPAC Name>
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCC1NC2=NC(=O)N(C3=C2C=C(C=C3)Cl)CC(F)(F)F)CC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
C1CN(CCC1NC2=NC(=O)N(C3=C2C=C(C=C3)Cl)CC(F)(F)F)CC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C23H22ClF3N4O3/c24-15-2-3-18-17(10-15)21(29-22(32)31(18)12-23(25,26)27)28-16-5-7-30(8-6-16)11-14-1-4-19-20(9-14)34-13-33-19/h1-4,9-10,16H,5-8,11-13H2,(H,28,29,32)

>  <InChI Key>
AIVCREQIHBXHNV-UHFFFAOYSA-N

