
 CHEMBL2059418

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.0208    0.3413    0.1277 C   0  0  0  0  0
    2.5034    0.1198   -0.0740 C   0  0  0  0  0
    3.3732    1.1789   -0.4434 C   0  0  0  0  0
    4.7248    0.8917   -0.6483 C   0  0  0  0  0
    5.2195   -0.3973   -0.4935 C   0  0  0  0  0
    4.3622   -1.4381   -0.1497 C   0  0  0  0  0
    4.8619   -2.7396   -0.0304 C   0  0  0  0  0
    4.0106   -3.8095    0.2493 C   0  0  0  0  0
    2.6782   -3.4848    0.4458 C   0  0  0  0  0
    2.1675   -2.2301    0.3604 N   0  0  0  0  0
    2.9891   -1.2023    0.0554 C   0  0  0  0  0
    4.5497   -5.2294    0.2726 C   0  0  0  0  0
    3.9492   -6.0753    1.4069 C   0  0  0  0  0
    4.4762   -5.9512   -1.0108 N   0  0  0  0  0
    3.1478   -6.1776   -1.5695 C   0  0  0  0  0
    3.4585   -6.7114   -2.9570 C   0  0  0  0  0
    4.7329   -5.9921   -3.3694 C   0  0  0  0  0
    5.2967   -5.3937   -2.0861 C   0  0  0  0  0
    2.8673    2.5005   -0.6029 N   0  0  0  0  0
    3.6102    3.6453   -0.8513 C   0  0  0  0  0
    4.8282    3.7112   -0.9759 O   0  0  0  0  0
    2.8567    4.9311   -0.9244 C   0  0  0  0  0
    3.5608    6.0984   -0.5983 C   0  0  0  0  0
    2.9456    7.3496   -0.6599 C   0  0  0  0  0
    1.6093    7.4531   -1.0394 C   0  0  0  0  0
    0.9070    6.2912   -1.3815 C   0  0  0  0  0
    1.5240    5.0325   -1.3337 C   0  0  0  0  0
    0.8873    8.6147   -1.1017 O   0  0  0  0  0
    1.6071    9.8269   -0.8662 C   0  0  0  0  0
    0.6314   10.9621   -0.7907 C   0  0  0  0  0
    0.1984   11.5071    0.5480 C   0  0  0  0  0
    1.0988   12.3229   -0.3376 C   0  0  0  0  0
    0.8134    1.3016    0.6077 H   0  0  0  0  0
    0.5797   -0.4095    0.7923 H   0  0  0  0  0
    0.5046    0.2968   -0.8367 H   0  0  0  0  0
    5.4419    1.6491   -0.9444 H   0  0  0  0  0
    6.2789   -0.5736   -0.6637 H   0  0  0  0  0
    5.9210   -2.9284   -0.1930 H   0  0  0  0  0
    1.9338   -4.2453    0.6643 H   0  0  0  0  0
    5.6168   -5.1589    0.5302 H   0  0  0  0  0
    2.8800   -6.2684    1.2734 H   0  0  0  0  0
    4.0747   -5.5717    2.3727 H   0  0  0  0  0
    4.4557   -7.0450    1.4742 H   0  0  0  0  0
    2.5652   -5.2558   -1.6620 H   0  0  0  0  0
    2.5699   -6.9075   -0.9948 H   0  0  0  0  0
    3.6386   -7.7923   -2.9218 H   0  0  0  0  0
    2.6398   -6.5279   -3.6600 H   0  0  0  0  0
    5.4367   -6.6853   -3.8411 H   0  0  0  0  0
    4.5093   -5.1972   -4.0905 H   0  0  0  0  0
    6.3513   -5.6576   -1.9552 H   0  0  0  0  0
    5.2277   -4.3049   -2.1628 H   0  0  0  0  0
    1.8803    2.6247   -0.4384 H   0  0  0  0  0
    4.6044    6.0390   -0.2922 H   0  0  0  0  0
    3.5470    8.2138   -0.3998 H   0  0  0  0  0
   -0.1304    6.3704   -1.7009 H   0  0  0  0  0
    0.9556    4.1624   -1.6469 H   0  0  0  0  0
    2.3017   10.0045   -1.6959 H   0  0  0  0  0
    2.1625    9.7737    0.0774 H   0  0  0  0  0
   -0.0967   10.9292   -1.5931 H   0  0  0  0  0
    0.6252   11.0787    1.4485 H   0  0  0  0  0
   -0.8324   11.8236    0.6581 H   0  0  0  0  0
    0.6756   13.1937   -0.8255 H   0  0  0  0  0
    2.1338   12.4448   -0.0376 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 48  1  0  0  0
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 18 50  1  0  0  0
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 19 20  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2059418

>  <PubChem CID>
23022536

>  <Formula>
C27H31N3O2

>  <Molecular Weight>
429.564000

>  <IUPAC Name>
4-(cyclopropylmethoxy)-N-[8-methyl-3-(1-pyrrolidin-1-ylethyl)quinolin-7-yl]benzamide

>  <XlogP>
4.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC2=CC(=CN=C12)C(C)N3CCCC3)NC(=O)C4=CC=C(C=C4)OCC5CC5

>  <Isomeric SMILES>
CC1=C(C=CC2=CC(=CN=C12)C(C)N3CCCC3)NC(=O)C4=CC=C(C=C4)OCC5CC5

>  <InChI Std. ID>
InChI=1S/C27H31N3O2/c1-18-25(29-27(31)21-7-10-24(11-8-21)32-17-20-5-6-20)12-9-22-15-23(16-28-26(18)22)19(2)30-13-3-4-14-30/h7-12,15-16,19-20H,3-6,13-14,17H2,1-2H3,(H,29,31)

>  <InChI Key>
DFWKNBVJNXPUBW-UHFFFAOYSA-N

