
 yil-781

 58 61  0  0  0  0  0  0  0  0999 V2000
    0.9030   -0.7887    0.1956 C   0  0  0  0  0
    2.3831   -0.5595   -0.0048 C   0  0  0  0  0
    3.1168   -1.6141   -0.1856 N   0  0  0  0  0
    4.4963   -1.4556   -0.3449 C   0  0  0  0  0
    5.0861   -0.2011   -0.4322 C   0  0  0  0  0
    6.4734   -0.0465   -0.5048 C   0  0  0  0  0
    7.2832   -1.1787   -0.4544 C   0  0  0  0  0
    6.7105   -2.4501   -0.4379 C   0  0  0  0  0
    5.3188   -2.5846   -0.3802 C   0  0  0  0  0
    8.6559   -1.0888   -0.4296 O   0  0  0  0  0
    9.2068   -0.2724    0.5386 C   0  0  0  0  0
   10.3305    0.4709    0.1684 C   0  0  0  0  0
   10.9417    1.3164    1.0964 C   0  0  0  0  0
   10.4316    1.4018    2.3878 C   0  0  0  0  0
    9.3296    0.6475    2.7748 C   0  0  0  0  0
    8.7205   -0.2034    1.8514 C   0  0  0  0  0
   11.0148    2.2181    3.2753 F   0  0  0  0  0
    4.2045    0.9689   -0.3686 C   0  0  0  0  0
    4.6860    2.0768   -0.5981 O   0  0  0  0  0
    2.8738    0.7329   -0.0274 N   0  0  0  0  0
    2.0584    1.9224    0.2810 C   0  0  0  0  0
    1.9740    2.2062    1.8039 C   0  0  0  0  0
    3.3307    2.4873    2.4689 C   0  0  0  0  0
    3.8756    3.8557    2.0806 C   0  0  0  0  0
    2.8528    4.9590    2.3469 C   0  0  0  0  0
    1.5651    4.6843    1.6891 N   0  0  0  0  0
    1.0191    3.3814    2.1026 C   0  0  0  0  0
    0.5744    5.7769    1.8366 C   0  0  0  0  0
    0.1503    6.0937    3.2781 C   0  0  0  0  0
    1.0459    7.0651    1.1459 C   0  0  0  0  0
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    0.7305   -1.8153    0.5348 H   0  0  0  0  0
    0.3914   -0.6496   -0.7611 H   0  0  0  0  0
    6.9115    0.9473   -0.5533 H   0  0  0  0  0
    7.3434   -3.3334   -0.4361 H   0  0  0  0  0
    4.8713   -3.5742   -0.3335 H   0  0  0  0  0
   10.7219    0.4004   -0.8428 H   0  0  0  0  0
   11.8085    1.9087    0.8215 H   0  0  0  0  0
    8.9540    0.7249    3.7900 H   0  0  0  0  0
    7.8699   -0.8021    2.1647 H   0  0  0  0  0
    1.0507    1.7640   -0.1188 H   0  0  0  0  0
    2.4569    2.7931   -0.2509 H   0  0  0  0  0
    1.5612    1.3133    2.2899 H   0  0  0  0  0
    4.0618    1.7054    2.2435 H   0  0  0  0  0
    3.1962    2.4645    3.5588 H   0  0  0  0  0
    4.7907    4.0591    2.6487 H   0  0  0  0  0
    4.1560    3.8737    1.0232 H   0  0  0  0  0
    2.7284    5.0687    3.4304 H   0  0  0  0  0
    3.2873    5.8911    1.9708 H   0  0  0  0  0
    0.8046    3.3815    3.1789 H   0  0  0  0  0
    0.0671    3.1953    1.5898 H   0  0  0  0  0
   -0.3288    5.4682    1.2930 H   0  0  0  0  0
    0.9944    6.4175    3.8950 H   0  0  0  0  0
   -0.3175    5.2304    3.7606 H   0  0  0  0  0
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    1.8688    7.5471    1.6841 H   0  0  0  0  0
    0.2259    7.7906    1.0948 H   0  0  0  0  0
    1.3722    6.8664    0.1194 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
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  2 20  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
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  6  7  2  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
yil-781

>  <PubChem CID>
23631116

>  <Formula>
C24H28FN3O2

>  <Molecular Weight>
409.505000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=C(C=C2)OC3=CC=C(C=C3)F)C(=O)N1CC4CCCN(C4)C(C)C

>  <Isomeric SMILES>
CC1=NC2=C(C=C(C=C2)OC3=CC=C(C=C3)F)C(=O)N1C[C@H]4CCCN(C4)C(C)C

>  <InChI Std. ID>
InChI=1S/C24H28FN3O2/c1-16(2)27-12-4-5-18(14-27)15-28-17(3)26-23-11-10-21(13-22(23)24(28)29)30-20-8-6-19(25)7-9-20/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/t18-/m0/s1

>  <InChI Key>
FRKXOBMDEXCHHD-SFHVURJKSA-N

