
 CHEMBL1241912

 66 71  0  0  0  0  0  0  0  0999 V2000
    3.9523   -3.6433   -3.6120 C   0  0  0  0  0
    4.6230   -2.6328   -2.7317 C   0  0  0  0  0
    4.8445   -2.9893   -1.4472 N   0  0  0  0  0
    5.4537   -2.1153   -0.6264 C   0  0  0  0  0
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    6.5282    0.0443   -0.1005 C   0  0  0  0  0
    6.7112   -0.4115    1.2158 C   0  0  0  0  0
    6.2755   -1.6726    1.6086 C   0  0  0  0  0
    5.6535   -2.5059    0.6854 C   0  0  0  0  0
    6.9778    1.3272   -0.5096 N   0  0  0  0  0
    8.2864    1.2552   -1.2043 C   0  0  0  0  0
    8.6783    2.6504   -1.7525 C   0  0  0  0  0
    8.7084    3.7411   -0.7450 N   0  0  0  0  0
    7.3787    3.7582   -0.0796 C   0  0  0  0  0
    6.9231    2.4003    0.5107 C   0  0  0  0  0
    9.7942    3.5740    0.2443 C   0  0  0  0  0
   11.1990    3.7582   -0.3563 C   0  0  0  0  0
   12.2883    3.5620    0.6762 C   0  0  0  0  0
   12.7828    2.2855    0.9852 C   0  0  0  0  0
   13.7845    2.1427    1.9538 C   0  0  0  0  0
   14.3055    3.2505    2.6240 C   0  0  0  0  0
   13.8160    4.5190    2.3142 C   0  0  0  0  0
   12.8158    4.6745    1.3505 C   0  0  0  0  0
   14.2070    0.8371    2.2228 N   0  0  0  0  0
   15.0427    0.3450    3.1895 C   0  0  0  0  0
   15.1682   -0.9642    3.1087 N   0  0  0  0  0
   14.3938   -1.3387    2.0167 C   0  0  0  0  0
   13.7989   -0.2220    1.4638 C   0  0  0  0  0
   12.9612   -0.0017    0.2703 C   0  0  0  0  0
   12.1854    1.2078    0.3811 O   0  0  0  0  0
   14.2821   -2.7227    1.5497 C   0  0  0  0  0
   13.6260   -3.0436    0.5669 O   0  0  0  0  0
   14.9884   -3.6019    2.3362 N   0  0  0  0  0
   14.9886   -5.0240    2.1284 C   0  0  0  0  0
    3.1326   -3.1818   -4.1715 H   0  0  0  0  0
    3.5319   -4.4591   -3.0143 H   0  0  0  0  0
    4.6746   -4.0685   -4.3152 H   0  0  0  0  0
    5.9115    0.4796   -2.7611 H   0  0  0  0  0
    4.8248   -1.1400   -4.2737 H   0  0  0  0  0
    7.2165    0.1949    1.9597 H   0  0  0  0  0
    6.4251   -2.0094    2.6305 H   0  0  0  0  0
    5.3146   -3.4911    0.9970 H   0  0  0  0  0
    8.2422    0.5638   -2.0536 H   0  0  0  0  0
    9.0616    0.8827   -0.5235 H   0  0  0  0  0
    9.6319    2.5836   -2.2850 H   0  0  0  0  0
    7.9475    2.9358   -2.5223 H   0  0  0  0  0
    7.3655    4.5216    0.7083 H   0  0  0  0  0
    6.6356    4.0861   -0.8187 H   0  0  0  0  0
    7.5653    2.1718    1.3680 H   0  0  0  0  0
    5.8945    2.5058    0.8766 H   0  0  0  0  0
    9.7309    2.6084    0.7586 H   0  0  0  0  0
    9.6712    4.3382    1.0242 H   0  0  0  0  0
   11.2858    4.7603   -0.7959 H   0  0  0  0  0
   11.3814    3.0597   -1.1799 H   0  0  0  0  0
   15.0844    3.1618    3.3749 H   0  0  0  0  0
   14.2125    5.3941    2.8245 H   0  0  0  0  0
   12.4461    5.6741    1.1280 H   0  0  0  0  0
   15.5208    0.9678    3.9328 H   0  0  0  0  0
   13.5792    0.0679   -0.6321 H   0  0  0  0  0
   12.2496   -0.8211    0.1321 H   0  0  0  0  0
   15.4680   -3.1965    3.1352 H   0  0  0  0  0
   14.5157   -5.2925    1.1808 H   0  0  0  0  0
   14.4449   -5.4899    2.9541 H   0  0  0  0  0
   16.0241   -5.3725    2.1374 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
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 20 21  2  0  0  0
 21 32  1  0  0  0
 21 22  1  0  0  0
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 29 30  2  0  0  0
 29 33  1  0  0  0
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 31 62  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
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 36 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1241912

>  <PubChem CID>
11712756

>  <Formula>
C28H30N6O2

>  <Molecular Weight>
482.588000

>  <IUPAC Name>
N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCC4=C5C(=CC=C4)N6C=NC(=C6CO5)C(=O)NC

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCC4=C5C(=CC=C4)N6C=NC(=C6CO5)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C28H30N6O2/c1-19-9-10-21-22(31-19)6-4-7-23(21)33-15-13-32(14-16-33)12-11-20-5-3-8-24-27(20)36-17-25-26(28(35)29-2)30-18-34(24)25/h3-10,18H,11-17H2,1-2H3,(H,29,35)

>  <InChI Key>
APQBIBMHRHYQIJ-UHFFFAOYSA-N

