
 CHEMBL453654

 60 64  0  0  0  0  0  0  0  0999 V2000
    6.1552   -1.9638    0.3405 C   0  0  0  0  0
    5.2418   -0.8923    0.7129 N   0  0  0  0  0
    3.8613   -0.9672    0.5526 C   0  0  0  0  0
    3.0759    0.0462    0.7534 N   0  0  0  0  0
    3.6087    1.2572    1.1837 C   0  0  0  0  0
    4.9583    1.4212    1.4596 C   0  0  0  0  0
    5.8454    0.2699    1.2172 C   0  0  0  0  0
    7.0456    0.3715    1.4579 O   0  0  0  0  0
    5.4456    2.6409    1.9438 C   0  0  0  0  0
    4.5632    3.7003    2.1691 C   0  0  0  0  0
    3.2121    3.5534    1.8532 C   0  0  0  0  0
    2.7396    2.3332    1.3666 C   0  0  0  0  0
    5.1220    4.8425    2.6733 O   0  0  0  0  0
    4.2504    5.6385    3.4721 C   0  0  0  0  0
    3.1841   -2.2305    0.1360 C   0  0  0  0  0
    3.4264   -3.4639    0.7454 C   0  0  0  0  0
    2.6210   -4.5678    0.4271 C   0  0  0  0  0
    1.5613   -4.4487   -0.4796 C   0  0  0  0  0
    1.3228   -3.2151   -1.0820 C   0  0  0  0  0
    2.1271   -2.1156   -0.7761 C   0  0  0  0  0
    0.7934   -5.5714   -0.6453 O   0  0  0  0  0
   -0.0196   -5.6527   -1.8292 C   0  0  0  0  0
   -0.0736   -7.1227   -2.2550 C   0  0  0  0  0
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   -4.9763   -9.4383   -0.9525 C   0  0  0  0  0
   -3.4737   -9.6118   -1.2600 C   0  0  0  0  0
    5.7550   -2.5546   -0.4858 H   0  0  0  0  0
    6.3152   -2.6026    1.2148 H   0  0  0  0  0
    7.1255   -1.5634    0.0290 H   0  0  0  0  0
    6.5036    2.7612    2.1634 H   0  0  0  0  0
    2.5055    4.3687    1.9693 H   0  0  0  0  0
    1.6851    2.2117    1.1335 H   0  0  0  0  0
    4.8607    6.3770    4.0001 H   0  0  0  0  0
    3.7329    5.0333    4.2254 H   0  0  0  0  0
    3.5340    6.1829    2.8485 H   0  0  0  0  0
    4.1931   -3.5752    1.5058 H   0  0  0  0  0
    2.8028   -5.5232    0.9146 H   0  0  0  0  0
    0.4926   -3.0541   -1.7603 H   0  0  0  0  0
    1.8903   -1.1486   -1.2171 H   0  0  0  0  0
    0.4581   -5.1046   -2.6511 H   0  0  0  0  0
    0.9342   -7.5546   -2.2398 H   0  0  0  0  0
   -0.4404   -7.1838   -3.2879 H   0  0  0  0  0
   -0.9915   -8.9783   -1.7570 H   0  0  0  0  0
   -0.5723   -8.0201   -0.3377 H   0  0  0  0  0
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   -5.2746   -9.8068    0.0358 H   0  0  0  0  0
   -5.6647   -9.8323   -1.7042 H   0  0  0  0  0
   -2.9943  -10.4637   -0.7699 H   0  0  0  0  0
   -3.2612   -9.6543   -2.3355 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  5 12  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
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 14 38  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
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 30 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL453654

>  <PubChem CID>
11502638

>  <Formula>
C25H29N3O3

>  <Molecular Weight>
419.525000

>  <IUPAC Name>
2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-6-methoxy-3-methylquinazolin-4-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=NC2=C(C1=O)C=C(C=C2)OC)C3=CC=C(C=C3)OC4CCN(CC4)C5CCC5

>  <Isomeric SMILES>
CN1C(=NC2=C(C1=O)C=C(C=C2)OC)C3=CC=C(C=C3)OC4CCN(CC4)C5CCC5

>  <InChI Std. ID>
InChI=1S/C25H29N3O3/c1-27-24(26-23-11-10-21(30-2)16-22(23)25(27)29)17-6-8-19(9-7-17)31-20-12-14-28(15-13-20)18-4-3-5-18/h6-11,16,18,20H,3-5,12-15H2,1-2H3

>  <InChI Key>
AKNFPZICZLISBZ-UHFFFAOYSA-N

