
 CHEMBL2059513

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.3024    0.1216    0.6928 C   0  0  0  0  0
    2.6750   -0.0087    0.0687 C   0  0  0  0  0
    3.3282    1.1086   -0.5098 C   0  0  0  0  0
    4.5703    0.9299   -1.1175 C   0  0  0  0  0
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    4.5405   -1.4296   -0.5591 C   0  0  0  0  0
    5.1545   -2.6953   -0.5545 C   0  0  0  0  0
    4.5517   -3.7822    0.0823 C   0  0  0  0  0
    3.3086   -3.5327    0.6495 C   0  0  0  0  0
    2.6741   -2.3374    0.6316 N   0  0  0  0  0
    3.2799   -1.2811    0.0540 C   0  0  0  0  0
    5.1712   -5.1681    0.2041 C   0  0  0  0  0
    4.3368   -6.1874   -0.5862 C   0  0  0  0  0
    6.5938   -5.1875   -0.2003 N   0  0  0  0  0
    7.2541   -6.4757    0.0891 C   0  0  0  0  0
    8.7422   -6.4405   -0.2929 C   0  0  0  0  0
    8.9178   -6.1180   -1.6962 N   0  0  0  0  0
   10.0231   -6.5220   -2.4034 C   0  0  0  0  0
   10.9088   -7.2290   -1.9338 O   0  0  0  0  0
   10.0739   -6.0082   -3.8150 C   0  0  0  0  0
    2.6959    2.3736   -0.4710 N   0  0  0  0  0
    3.2568    3.6136   -0.7495 C   0  0  0  0  0
    4.4274    3.8528   -1.0155 O   0  0  0  0  0
    2.3005    4.7512   -0.6311 C   0  0  0  0  0
    2.7470    5.9661   -0.1047 C   0  0  0  0  0
    1.8529    7.0318    0.0424 C   0  0  0  0  0
    0.5115    6.8948   -0.3299 C   0  0  0  0  0
    0.0811    5.6974   -0.9005 C   0  0  0  0  0
    0.9704    4.6271   -1.0506 C   0  0  0  0  0
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   -1.6515    7.8221    0.1276 C   0  0  0  0  0
   -1.8707    7.6893    1.6069 C   0  0  0  0  0
   -2.5827    8.7742    2.3781 C   0  0  0  0  0
   -3.2617    7.4552    2.1437 C   0  0  0  0  0
    1.2257    1.0258    1.3031 H   0  0  0  0  0
    1.0660   -0.7036    1.3714 H   0  0  0  0  0
    0.5411    0.1453   -0.0942 H   0  0  0  0  0
    5.0972    1.7529   -1.5920 H   0  0  0  0  0
    6.1395   -0.4322   -1.6285 H   0  0  0  0  0
    6.1192   -2.8172   -1.0417 H   0  0  0  0  0
    2.7561   -4.3142    1.1657 H   0  0  0  0  0
    5.1266   -5.4294    1.2710 H   0  0  0  0  0
    4.4295   -6.0279   -1.6665 H   0  0  0  0  0
    3.2730   -6.1256   -0.3353 H   0  0  0  0  0
    4.6405   -7.2161   -0.3636 H   0  0  0  0  0
    7.0776   -4.4675    0.3394 H   0  0  0  0  0
    6.7863   -7.2790   -0.4890 H   0  0  0  0  0
    7.1654   -6.7182    1.1543 H   0  0  0  0  0
    9.2050   -7.4101   -0.0787 H   0  0  0  0  0
    9.2749   -5.6782    0.2866 H   0  0  0  0  0
    8.2914   -5.4192   -2.0806 H   0  0  0  0  0
    9.0861   -5.6978   -4.1650 H   0  0  0  0  0
   10.4342   -6.8041   -4.4748 H   0  0  0  0  0
   10.7570   -5.1558   -3.8614 H   0  0  0  0  0
    1.7634    2.3962   -0.0882 H   0  0  0  0  0
    3.7855    6.0848    0.1981 H   0  0  0  0  0
    2.2037    7.9749    0.4563 H   0  0  0  0  0
   -0.9288    5.5699   -1.2740 H   0  0  0  0  0
    0.6172    3.7157   -1.5269 H   0  0  0  0  0
   -2.0963    6.9779   -0.4052 H   0  0  0  0  0
   -2.1644    8.7138   -0.2504 H   0  0  0  0  0
   -1.0646    7.1578    2.0999 H   0  0  0  0  0
   -2.9589    9.6392    1.8426 H   0  0  0  0  0
   -2.2322    8.9971    3.3797 H   0  0  0  0  0
   -3.3721    6.7860    2.9900 H   0  0  0  0  0
   -4.0925    7.4272    1.4475 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
 12 13  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 21 22  1  0  0  0
 21 55  1  0  0  0
 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
 25 56  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 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
 33 34  1  0  0  0
 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>
CHEMBL2059513

>  <PubChem CID>
57523087

>  <Formula>
C27H32N4O3

>  <Molecular Weight>
460.578000

>  <IUPAC Name>
N-[3-[(1R)-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-/m1/s1

>  <InChI Key>
HRYQXLHGNOJEHH-GOSISDBHSA-N

