
 CHEMBL246598

 67 71  0  0  0  0  0  0  0  0999 V2000
    7.7452    2.0002   -1.6859 C   0  0  0  0  0
    7.6909    2.9166   -2.9005 C   0  0  0  0  0
    7.7033    4.3262   -2.5252 N   0  0  0  0  0
    8.9352    4.9469   -2.3611 C   0  0  0  0  0
   10.0150    4.3837   -2.5489 O   0  0  0  0  0
    8.8840    6.3696   -1.8205 C   0  0  0  0  0
    7.7345    7.1539   -2.0580 O   0  0  0  0  0
    6.5739    6.4304   -2.0267 C   0  0  0  0  0
    6.5041    5.0515   -2.2654 C   0  0  0  0  0
    5.2377    4.4422   -2.2608 C   0  0  0  0  0
    4.0696    5.1860   -2.0110 C   0  0  0  0  0
    4.1760    6.5591   -1.7709 C   0  0  0  0  0
    5.4212    7.1793   -1.7921 C   0  0  0  0  0
    2.7131    4.5182   -2.0106 C   0  0  0  0  0
    2.0726    4.3759   -3.4107 C   0  0  0  0  0
    0.7590    3.5771   -3.3287 C   0  0  0  0  0
   -0.3797    4.3818   -2.6905 C   0  0  0  0  0
   -0.5853    5.6553   -3.3855 N   0  0  0  0  0
    0.6264    6.4768   -3.4291 C   0  0  0  0  0
    1.7720    5.7165   -4.1016 C   0  0  0  0  0
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   -2.4202    7.6421    1.2141 C   0  0  0  0  0
   -2.8713    7.7911    2.5217 C   0  0  0  0  0
   -4.2269    8.0076    2.7692 C   0  0  0  0  0
   -5.1528    8.0948    1.7410 C   0  0  0  0  0
   -4.7022    7.9399    0.4131 C   0  0  0  0  0
   -5.6729    8.0416   -0.6005 C   0  0  0  0  0
   -7.0026    8.2931   -0.2821 C   0  0  0  0  0
   -7.3478    8.4260    1.0538 C   0  0  0  0  0
   -6.4400    8.3299    2.0535 N   0  0  0  0  0
   -8.7598    8.7446    1.4416 C   0  0  0  0  0
    7.7485    0.9525   -2.0004 H   0  0  0  0  0
    6.8853    2.1572   -1.0270 H   0  0  0  0  0
    8.6508    2.1815   -1.0975 H   0  0  0  0  0
    6.8240    2.6931   -3.5304 H   0  0  0  0  0
    8.5668    2.7099   -3.5275 H   0  0  0  0  0
    9.7281    6.9115   -2.2607 H   0  0  0  0  0
    9.0553    6.3211   -0.7385 H   0  0  0  0  0
    5.1275    3.3767   -2.4372 H   0  0  0  0  0
    3.2904    7.1593   -1.5774 H   0  0  0  0  0
    5.4960    8.2514   -1.6258 H   0  0  0  0  0
    2.0528    5.0607   -1.3239 H   0  0  0  0  0
    2.8273    3.5206   -1.5649 H   0  0  0  0  0
    2.7714    3.8159   -4.0469 H   0  0  0  0  0
    0.9114    2.6467   -2.7686 H   0  0  0  0  0
    0.4587    3.2821   -4.3433 H   0  0  0  0  0
   -1.2942    3.7786   -2.7476 H   0  0  0  0  0
   -0.1648    4.5367   -1.6273 H   0  0  0  0  0
    0.4361    7.3865   -4.0117 H   0  0  0  0  0
    0.9280    6.7956   -2.4254 H   0  0  0  0  0
    1.4962    5.5181   -5.1466 H   0  0  0  0  0
    2.6639    6.3495   -4.1470 H   0  0  0  0  0
   -2.6525    5.7764   -3.0376 H   0  0  0  0  0
   -1.9320    7.2635   -3.5434 H   0  0  0  0  0
   -0.9137    7.5875   -1.2744 H   0  0  0  0  0
   -1.6165    6.0163   -0.7641 H   0  0  0  0  0
   -1.3575    7.4981    1.0510 H   0  0  0  0  0
   -2.1709    7.7452    3.3520 H   0  0  0  0  0
   -4.5726    8.1232    3.7947 H   0  0  0  0  0
   -5.3901    7.9346   -1.6450 H   0  0  0  0  0
   -7.7468    8.3856   -1.0662 H   0  0  0  0  0
   -9.4666    8.1366    0.8684 H   0  0  0  0  0
   -8.9652    9.8035    1.2565 H   0  0  0  0  0
   -8.9250    8.5400    2.5044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
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 14 15  1  0  0  0
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 15 20  1  0  0  0
 15 16  1  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246598

>  <PubChem CID>
22326688

>  <Formula>
C28H33N3O3

>  <Molecular Weight>
459.590000

>  <IUPAC Name>
4-ethyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C(=O)COC2=C1C=C(C=C2)CC3CCN(CC3)CCOC4=CC=CC5=C4C=CC(=N5)C

>  <Isomeric SMILES>
CCN1C(=O)COC2=C1C=C(C=C2)CC3CCN(CC3)CCOC4=CC=CC5=C4C=CC(=N5)C

>  <InChI Std. ID>
InChI=1S/C28H33N3O3/c1-3-31-25-18-22(8-10-27(25)34-19-28(31)32)17-21-11-13-30(14-12-21)15-16-33-26-6-4-5-24-23(26)9-7-20(2)29-24/h4-10,18,21H,3,11-17,19H2,1-2H3

>  <InChI Key>
AVSPJTOPUUMEGQ-UHFFFAOYSA-N

