
 CHEMBL2059512

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.3104    0.1531    0.7079 C   0  0  0  0  0
    2.6112   -0.1421   -0.0048 C   0  0  0  0  0
    3.3319    0.8984   -0.6449 C   0  0  0  0  0
    4.5294    0.5935   -1.2914 C   0  0  0  0  0
    5.0367   -0.7024   -1.2721 C   0  0  0  0  0
    4.3476   -1.7227   -0.6102 C   0  0  0  0  0
    4.8891   -3.0160   -0.5324 C   0  0  0  0  0
    4.2162   -4.0423    0.1394 C   0  0  0  0  0
    2.9775   -3.7000    0.6604 C   0  0  0  0  0
    2.4340   -2.4578    0.6157 N   0  0  0  0  0
    3.1096   -1.4610    0.0081 C   0  0  0  0  0
    4.8699   -5.4070    0.3176 C   0  0  0  0  0
    4.1458   -6.3052    1.3347 C   0  0  0  0  0
    5.0343   -6.0714   -0.9848 N   0  0  0  0  0
    5.7017   -7.3835   -0.9605 C   0  0  0  0  0
    7.1108   -7.4316   -0.3418 C   0  0  0  0  0
    8.0599   -6.5792   -1.0392 N   0  0  0  0  0
    9.1885   -7.0920   -1.6383 C   0  0  0  0  0
    9.4524   -8.2878   -1.6849 O   0  0  0  0  0
   10.0949   -6.0577   -2.2498 C   0  0  0  0  0
    2.8164    2.2193   -0.6214 N   0  0  0  0  0
    3.4785    3.3815   -0.9795 C   0  0  0  0  0
    4.6540    3.4897   -1.3078 O   0  0  0  0  0
    2.6631    4.6235   -0.8783 C   0  0  0  0  0
    1.3084    4.6491   -1.2248 C   0  0  0  0  0
    0.5860    5.8408   -1.1096 C   0  0  0  0  0
    1.2101    7.0133   -0.6727 C   0  0  0  0  0
    2.5628    6.9865   -0.3330 C   0  0  0  0  0
    3.2892    5.7969   -0.4422 C   0  0  0  0  0
    0.3966    8.1092   -0.5752 O   0  0  0  0  0
    1.0370    9.3753   -0.7447 C   0  0  0  0  0
   -0.0161   10.4438   -0.7170 C   0  0  0  0  0
   -0.1769   11.3306    0.4934 C   0  0  0  0  0
    0.3821   11.8973   -0.7817 C   0  0  0  0  0
    1.4710    0.9116    1.4822 H   0  0  0  0  0
    0.8841   -0.7193    1.2113 H   0  0  0  0  0
    0.5629    0.5116   -0.0074 H   0  0  0  0  0
    5.0991    1.3475   -1.8265 H   0  0  0  0  0
    5.9812   -0.8995   -1.7732 H   0  0  0  0  0
    5.8608   -3.2139   -0.9775 H   0  0  0  0  0
    2.3484   -4.4202    1.1758 H   0  0  0  0  0
    5.8618   -5.1952    0.7382 H   0  0  0  0  0
    3.1706   -6.6367    0.9593 H   0  0  0  0  0
    3.9845   -5.7785    2.2824 H   0  0  0  0  0
    4.7313   -7.1980    1.5766 H   0  0  0  0  0
    5.5378   -5.4626   -1.6263 H   0  0  0  0  0
    5.7715   -7.7246   -2.0010 H   0  0  0  0  0
    5.0598   -8.1155   -0.4581 H   0  0  0  0  0
    7.4631   -8.4687   -0.3462 H   0  0  0  0  0
    7.0983   -7.1066    0.7034 H   0  0  0  0  0
    7.9445   -5.5785   -0.9683 H   0  0  0  0  0
    9.7279   -5.0422   -2.0824 H   0  0  0  0  0
   10.1588   -6.2339   -3.3267 H   0  0  0  0  0
   11.0886   -6.1463   -1.8021 H   0  0  0  0  0
    1.9105    2.3394   -0.1900 H   0  0  0  0  0
    0.8083    3.7646   -1.6095 H   0  0  0  0  0
   -0.4672    5.8624   -1.3795 H   0  0  0  0  0
    3.0792    7.8655    0.0381 H   0  0  0  0  0
    4.3443    5.7849   -0.1755 H   0  0  0  0  0
    1.5487    9.4036   -1.7143 H   0  0  0  0  0
    1.7588    9.5539    0.0593 H   0  0  0  0  0
   -0.9064   10.1534   -1.2638 H   0  0  0  0  0
    0.5007   11.2029    1.3308 H   0  0  0  0  0
   -1.1820   11.6182    0.7821 H   0  0  0  0  0
   -0.2469   12.5690   -1.3552 H   0  0  0  0  0
    1.4363   12.1472   -0.8100 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  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 12 14  1  0  0  0
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 21 22  1  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
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 27 30  1  0  0  0
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 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
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 33 63  1  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2059512

>  <PubChem CID>
57521366

>  <Formula>
C27H32N4O3

>  <Molecular Weight>
460.578000

>  <IUPAC Name>
N-[3-[(1S)-1-(2-acetamidoethylamino)ethyl]-8-methylquinolin-7-yl]-4-(cyclopropylmethoxy)benzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC2=CC(=CN=C12)C(C)NCCNC(=O)C)NC(=O)C3=CC=C(C=C3)OCC4CC4

>  <Isomeric SMILES>
CC1=C(C=CC2=CC(=CN=C12)[C@H](C)NCCNC(=O)C)NC(=O)C3=CC=C(C=C3)OCC4CC4

>  <InChI Std. ID>
InChI=1S/C27H32N4O3/c1-17-25(31-27(33)21-6-9-24(10-7-21)34-16-20-4-5-20)11-8-22-14-23(15-30-26(17)22)18(2)28-12-13-29-19(3)32/h6-11,14-15,18,20,28H,4-5,12-13,16H2,1-3H3,(H,29,32)(H,31,33)/t18-/m0/s1

>  <InChI Key>
HRYQXLHGNOJEHH-SFHVURJKSA-N

