
 CHEMBL2059417

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.9443    0.7966    0.1033 C   0  0  0  0  0
    3.1769    0.2877   -0.6395 C   0  0  0  0  0
    4.3296    1.2948   -0.5946 C   0  0  0  0  0
    5.5402    0.4624   -0.2297 C   0  0  0  0  0
    4.9388   -0.6274    0.6337 C   0  0  0  0  0
    3.6594   -0.9672   -0.0111 N   0  0  0  0  0
    3.8355   -2.0713   -0.9742 C   0  0  0  0  0
    2.5363   -2.5485   -1.5718 C   0  0  0  0  0
    1.6985   -3.4207   -0.8996 C   0  0  0  0  0
    0.4839   -3.8115   -1.3568 N   0  0  0  0  0
    0.0100   -3.2728   -2.5019 C   0  0  0  0  0
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   -1.8006   -2.9308   -4.1262 C   0  0  0  0  0
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    0.3179   -1.8018   -4.4243 C   0  0  0  0  0
    0.8044   -2.3859   -3.2557 C   0  0  0  0  0
    2.0842   -2.0653   -2.7975 C   0  0  0  0  0
   -3.1231   -3.1953   -4.5536 N   0  0  0  0  0
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   -3.5496   -1.4511   -6.0555 O   0  0  0  0  0
   -5.2194   -3.0549   -5.7384 C   0  0  0  0  0
   -6.2915   -2.1889   -5.9719 C   0  0  0  0  0
   -7.5714   -2.7099   -6.1835 C   0  0  0  0  0
   -7.7878   -4.0904   -6.1574 C   0  0  0  0  0
   -6.7077   -4.9530   -5.9651 C   0  0  0  0  0
   -5.4261   -4.4394   -5.7596 C   0  0  0  0  0
   -9.0765   -4.4936   -6.3810 O   0  0  0  0  0
   -9.4454   -5.7344   -5.7729 C   0  0  0  0  0
  -10.9004   -6.0345   -5.9985 C   0  0  0  0  0
  -11.8702   -5.0588   -6.6211 C   0  0  0  0  0
  -11.4038   -6.2542   -7.4040 C   0  0  0  0  0
   -2.0953   -4.5668   -2.1655 C   0  0  0  0  0
    1.1322    0.0622    0.0651 H   0  0  0  0  0
    1.5780    1.7229   -0.3526 H   0  0  0  0  0
    2.1630    1.0045    1.1566 H   0  0  0  0  0
    2.8982    0.1558   -1.6879 H   0  0  0  0  0
    4.1629    2.0674    0.1650 H   0  0  0  0  0
    4.4712    1.7945   -1.5591 H   0  0  0  0  0
    5.9973    0.0386   -1.1316 H   0  0  0  0  0
    6.2990    1.0481    0.2966 H   0  0  0  0  0
    5.6118   -1.4813    0.7624 H   0  0  0  0  0
    4.7278   -0.2315    1.6350 H   0  0  0  0  0
    4.2889   -2.9304   -0.4606 H   0  0  0  0  0
    4.5329   -1.7991   -1.7770 H   0  0  0  0  0
    1.9758   -3.8363    0.0656 H   0  0  0  0  0
   -1.3147   -1.5825   -5.7605 H   0  0  0  0  0
    0.9295   -1.1155   -5.0050 H   0  0  0  0  0
    2.7097   -1.3839   -3.3690 H   0  0  0  0  0
   -3.6253   -3.9033   -4.0398 H   0  0  0  0  0
   -6.1346   -1.1118   -5.9834 H   0  0  0  0  0
   -8.4056   -2.0352   -6.3603 H   0  0  0  0  0
   -6.8240   -6.0307   -5.9980 H   0  0  0  0  0
   -4.5951   -5.1313   -5.6485 H   0  0  0  0  0
   -9.2588   -5.6819   -4.6930 H   0  0  0  0  0
   -8.8714   -6.5630   -6.2019 H   0  0  0  0  0
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  -11.5154   -4.0829   -6.9323 H   0  0  0  0  0
  -12.8917   -5.0584   -6.2582 H   0  0  0  0  0
  -12.1052   -7.0639   -7.5688 H   0  0  0  0  0
  -10.7242   -6.0800   -8.2313 H   0  0  0  0  0
   -3.1739   -4.4096   -2.2386 H   0  0  0  0  0
   -1.8750   -4.5056   -1.0946 H   0  0  0  0  0
   -1.8584   -5.5771   -2.5162 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  6  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2059417

>  <PubChem CID>
57522816

>  <Formula>
C27H31N3O2

>  <Molecular Weight>
429.564000

>  <IUPAC Name>
4-(cyclopropylmethoxy)-N-[8-methyl-3-[(2-methylpyrrolidin-1-yl)methyl]quinolin-7-yl]benzamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCN1CC2=CN=C3C(=C(C=CC3=C2)NC(=O)C4=CC=C(C=C4)OCC5CC5)C

>  <Isomeric SMILES>
CC1CCCN1CC2=CN=C3C(=C(C=CC3=C2)NC(=O)C4=CC=C(C=C4)OCC5CC5)C

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

>  <InChI Key>
AQKXMQBBHLZKDC-UHFFFAOYSA-N

