
 CHEMBL225308

 68 71  0  0  0  0  0  0  0  0999 V2000
    6.3423    4.9195    2.5885 C   0  0  0  0  0
    7.2802    3.7950    2.5604 N   0  0  0  0  0
    8.0640    3.7768    3.7994 C   0  0  0  0  0
    8.1909    3.8699    1.3948 C   0  0  0  0  0
    7.4939    3.6431    0.0361 C   0  0  0  0  0
    8.4914    3.6167   -1.0691 N   0  0  0  0  0
    8.2859    2.4979   -2.0065 C   0  0  0  0  0
    8.8428    4.8320   -1.7168 C   0  0  0  0  0
   10.0564    4.9449   -2.4495 C   0  0  0  0  0
   10.3405    6.1266   -3.1676 C   0  0  0  0  0
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    8.3414    7.1711   -2.3638 C   0  0  0  0  0
    8.0228    5.9818   -1.6833 C   0  0  0  0  0
    7.4287    8.1839   -2.2223 O   0  0  0  0  0
    7.7504    9.4273   -2.8400 C   0  0  0  0  0
   11.5833    6.2130   -3.9678 C   0  0  0  0  0
   11.8684    7.2180   -4.6098 O   0  0  0  0  0
   12.4878    5.0528   -3.9625 C   0  0  0  0  0
   12.1468    3.9726   -3.2463 C   0  0  0  0  0
   10.9655    3.8567   -2.5358 N   0  0  0  0  0
   13.1529    2.8459   -3.2754 C   0  0  0  0  0
   14.3085    3.0607   -3.6322 O   0  0  0  0  0
   12.6243    1.6300   -2.8902 N   0  0  0  0  0
   13.3125    0.4001   -2.8086 C   0  0  0  0  0
   14.6680    0.2517   -3.1009 C   0  0  0  0  0
   15.2953   -0.9967   -3.0013 C   0  0  0  0  0
   14.5922   -2.1323   -2.5947 C   0  0  0  0  0
   13.2303   -1.9746   -2.2981 C   0  0  0  0  0
   12.5946   -0.7293   -2.4083 C   0  0  0  0  0
   15.1787   -3.4012   -2.4496 N   0  0  0  0  0
   15.4753   -3.7038   -1.0274 C   0  0  0  0  0
   15.9740   -5.1532   -0.8945 C   0  0  0  0  0
   17.1126   -5.4086   -1.7343 O   0  0  0  0  0
   16.7765   -5.1584   -3.1104 C   0  0  0  0  0
   16.3442   -3.6985   -3.3150 C   0  0  0  0  0
    6.8548    5.8873    2.5461 H   0  0  0  0  0
    5.7340    4.8947    3.5005 H   0  0  0  0  0
    5.6343    4.8614    1.7558 H   0  0  0  0  0
    8.6825    4.6749    3.9101 H   0  0  0  0  0
    8.7188    2.8984    3.8272 H   0  0  0  0  0
    7.4064    3.7001    4.6727 H   0  0  0  0  0
    8.9442    3.0772    1.4948 H   0  0  0  0  0
    8.7369    4.8215    1.3872 H   0  0  0  0  0
    6.6896    4.3601   -0.1387 H   0  0  0  0  0
    6.9803    2.6753    0.0970 H   0  0  0  0  0
    7.8775    1.6246   -1.4858 H   0  0  0  0  0
    9.2257    2.1480   -2.4429 H   0  0  0  0  0
    7.5944    2.7664   -2.8100 H   0  0  0  0  0
    9.7782    8.1279   -3.6733 H   0  0  0  0  0
    7.0786    5.9902   -1.1511 H   0  0  0  0  0
    6.9442   10.1327   -2.6158 H   0  0  0  0  0
    7.8075    9.3249   -3.9291 H   0  0  0  0  0
    8.6785    9.8423   -2.4324 H   0  0  0  0  0
   13.4048    5.1443   -4.5331 H   0  0  0  0  0
   10.9889    3.3171   -1.6726 H   0  0  0  0  0
   11.6306    1.6075   -2.7047 H   0  0  0  0  0
   15.2854    1.0872   -3.4124 H   0  0  0  0  0
   16.3556   -1.0400   -3.2294 H   0  0  0  0  0
   12.6490   -2.8414   -1.9925 H   0  0  0  0  0
   11.5357   -0.6668   -2.1741 H   0  0  0  0  0
   14.5850   -3.5798   -0.4001 H   0  0  0  0  0
   16.2534   -3.0190   -0.6643 H   0  0  0  0  0
   16.2773   -5.3458    0.1392 H   0  0  0  0  0
   15.1806   -5.8654   -1.1493 H   0  0  0  0  0
   17.6669   -5.3700   -3.7112 H   0  0  0  0  0
   15.9882   -5.8547   -3.4188 H   0  0  0  0  0
   17.1909   -3.0530   -3.0508 H   0  0  0  0  0
   16.0876   -3.5410   -4.3689 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
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 19 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL225308

>  <PubChem CID>
23533328

>  <Formula>
C26H33N5O4

>  <Molecular Weight>
479.581000

>  <IUPAC Name>
8-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)CCN(C)C1=C2C(=CC(=C1)OC)C(=O)C=C(N2)C(=O)NC3=CC=C(C=C3)N4CCOCC4

>  <Isomeric SMILES>
CN(C)CCN(C)C1=C2C(=CC(=C1)OC)C(=O)C=C(N2)C(=O)NC3=CC=C(C=C3)N4CCOCC4

>  <InChI Std. ID>
InChI=1S/C26H33N5O4/c1-29(2)9-10-30(3)23-16-20(34-4)15-21-24(32)17-22(28-25(21)23)26(33)27-18-5-7-19(8-6-18)31-11-13-35-14-12-31/h5-8,15-17H,9-14H2,1-4H3,(H,27,33)(H,28,32)

>  <InChI Key>
AFCMDDRJDJOMFB-UHFFFAOYSA-N

