
 CHEMBL2059423

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.2049    0.2373    0.5318 C   0  0  0  0  0
    2.6192    0.0802    0.0192 C   0  0  0  0  0
    3.3868    1.2050   -0.3740 C   0  0  0  0  0
    4.6796    1.0067   -0.8606 C   0  0  0  0  0
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    4.4779   -1.3804   -0.5295 C   0  0  0  0  0
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    4.2974   -3.7682   -0.1372 C   0  0  0  0  0
    2.9937   -3.5221    0.2623 C   0  0  0  0  0
    2.4244   -2.2959    0.2979 N   0  0  0  0  0
    3.1538   -1.2210   -0.0692 C   0  0  0  0  0
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    5.1902   -5.6277   -1.5046 C   0  0  0  0  0
    6.0745   -5.2270    0.8238 N   0  0  0  0  0
    5.7633   -4.8113    2.2171 C   0  0  0  0  0
    4.9154   -5.8282    3.0206 C   0  0  0  0  0
    5.4521   -7.2038    3.0446 N   0  0  0  0  0
    5.8544   -7.6171    1.6851 C   0  0  0  0  0
    6.6888   -6.5722    0.9030 C   0  0  0  0  0
    6.5648   -7.3192    3.9874 C   0  0  0  0  0
    2.8269    2.5043   -0.2777 N   0  0  0  0  0
    3.5089    3.7095   -0.3428 C   0  0  0  0  0
    4.7213    3.8608   -0.4254 O   0  0  0  0  0
    2.6591    4.9280   -0.2443 C   0  0  0  0  0
    1.3757    4.9863   -0.8019 C   0  0  0  0  0
    0.6465    6.1760   -0.7402 C   0  0  0  0  0
    1.2087    7.3089   -0.1519 C   0  0  0  0  0
    2.4654    7.2454    0.4471 C   0  0  0  0  0
    3.1970    6.0585    0.3871 C   0  0  0  0  0
    0.4705    8.4612   -0.1612 O   0  0  0  0  0
    1.1004    9.5086   -0.9180 C   0  0  0  0  0
    0.6576    9.4479   -2.3520 C   0  0  0  0  0
   -0.2850   10.4800   -2.9192 C   0  0  0  0  0
    1.1592   10.4764   -3.3337 C   0  0  0  0  0
    1.1225    1.0902    1.2132 H   0  0  0  0  0
    0.8711   -0.6272    1.1144 H   0  0  0  0  0
    0.5184    0.3717   -0.3083 H   0  0  0  0  0
    5.2957    1.8324   -1.2046 H   0  0  0  0  0
    6.2409   -0.3887   -1.3050 H   0  0  0  0  0
    6.0705   -2.8051   -0.8755 H   0  0  0  0  0
    2.3441   -4.3254    0.5996 H   0  0  0  0  0
    4.1040   -5.8447    0.3130 H   0  0  0  0  0
    6.0656   -5.1129   -1.9170 H   0  0  0  0  0
    4.3441   -5.4249   -2.1722 H   0  0  0  0  0
    5.3760   -6.7051   -1.5534 H   0  0  0  0  0
    5.2761   -3.8306    2.2465 H   0  0  0  0  0
    6.7168   -4.6530    2.7387 H   0  0  0  0  0
    4.7777   -5.4579    4.0446 H   0  0  0  0  0
    3.9054   -5.8689    2.5945 H   0  0  0  0  0
    6.4063   -8.5646    1.7273 H   0  0  0  0  0
    4.9426   -7.8419    1.1181 H   0  0  0  0  0
    7.6662   -6.4645    1.3916 H   0  0  0  0  0
    6.9302   -6.9607   -0.0910 H   0  0  0  0  0
    6.9182   -8.3555    4.0345 H   0  0  0  0  0
    6.2343   -7.0605    4.9996 H   0  0  0  0  0
    7.4160   -6.6801    3.7335 H   0  0  0  0  0
    1.8539    2.5574   -0.0126 H   0  0  0  0  0
    0.9473    4.1364   -1.3251 H   0  0  0  0  0
   -0.3447    6.2348   -1.1835 H   0  0  0  0  0
    2.8864    8.1126    0.9486 H   0  0  0  0  0
    4.1933    6.0186    0.8249 H   0  0  0  0  0
    2.1952    9.4738   -0.8610 H   0  0  0  0  0
    0.7946   10.4563   -0.4603 H   0  0  0  0  0
    0.5854    8.4315   -2.7214 H   0  0  0  0  0
   -0.6260   11.2855   -2.2803 H   0  0  0  0  0
   -1.0225   10.1471   -3.6409 H   0  0  0  0  0
    1.4016   10.1386   -4.3365 H   0  0  0  0  0
    1.7973   11.2753   -2.9715 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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 13 43  1  0  0  0
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 20 55  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
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 25 58  1  0  0  0
 26 27  2  0  0  0
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 29 61  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2059423

>  <PubChem CID>
57522948

>  <Formula>
C28H34N4O2

>  <Molecular Weight>
458.606000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC2=CC(=CN=C12)C(C)N3CCN(CC3)C)NC(=O)C4=CC=C(C=C4)OCC5CC5

>  <Isomeric SMILES>
CC1=C(C=CC2=CC(=CN=C12)C(C)N3CCN(CC3)C)NC(=O)C4=CC=C(C=C4)OCC5CC5

>  <InChI Std. ID>
InChI=1S/C28H34N4O2/c1-19-26(30-28(33)22-6-9-25(10-7-22)34-18-21-4-5-21)11-8-23-16-24(17-29-27(19)23)20(2)32-14-12-31(3)13-15-32/h6-11,16-17,20-21H,4-5,12-15,18H2,1-3H3,(H,30,33)

>  <InChI Key>
GCVIBCLEAUEYBP-UHFFFAOYSA-N

