
 CHEMBL244936

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.3631   -1.2176    0.5083 C   0  0  0  0  0
    2.8479   -0.9952    0.3400 C   0  0  0  0  0
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   13.7291   -1.0933   -1.0931 Cl  0  0  0  0  0
    4.7050    0.5253    0.0960 C   0  0  0  0  0
    5.2067    1.6398   -0.0372 O   0  0  0  0  0
    3.3478    0.2956    0.3293 N   0  0  0  0  0
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    2.7595    2.3751    1.6684 C   0  0  0  0  0
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    1.1419    1.2868    3.2583 N   0  0  0  0  0
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    1.1544   -2.2816    0.6594 H   0  0  0  0  0
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    7.3886    0.4658   -0.1737 H   0  0  0  0  0
    7.7059   -3.8289   -0.5167 H   0  0  0  0  0
    5.2856   -4.0182   -0.1638 H   0  0  0  0  0
    9.7658   -3.3265    0.5498 H   0  0  0  0  0
   12.1829   -3.0955    0.2277 H   0  0  0  0  0
   11.5640    0.5454   -1.9742 H   0  0  0  0  0
    9.1434    0.3079   -1.7104 H   0  0  0  0  0
    1.4379    1.2149    0.3687 H   0  0  0  0  0
    2.6909    2.0875   -0.4736 H   0  0  0  0  0
    3.8036    2.7081    1.6421 H   0  0  0  0  0
    1.9448    4.1267    0.6594 H   0  0  0  0  0
    2.2839    4.3582    2.3691 H   0  0  0  0  0
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   -0.7300    2.2872    3.4054 H   0  0  0  0  0
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    3.1782    0.7333    2.9627 H   0  0  0  0  0
    1.3458    1.1049    5.3663 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 30  1  0  0  0
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  1 32  1  0  0  0
  2 19  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
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 11 12  1  0  0  0
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 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL244936

>  <PubChem CID>
23631387

>  <Formula>
C24H28ClN3O

>  <Molecular Weight>
409.958000

>  <IUPAC Name>
6-(4-chlorophenyl)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NC2=C(C=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)N1CC4CCCN(C4)C(C)C

>  <Isomeric SMILES>
CC1=NC2=C(C=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)N1C[C@H]4CCCN(C4)C(C)C

>  <InChI Std. ID>
InChI=1S/C24H28ClN3O/c1-16(2)27-12-4-5-18(14-27)15-28-17(3)26-23-11-8-20(13-22(23)24(28)29)19-6-9-21(25)10-7-19/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/t18-/m0/s1

>  <InChI Key>
ARLXUYKHWSHMLR-SFHVURJKSA-N

