
 CHEMBL2163572

 74 80  0  0  0  0  0  0  0  0999 V2000
    2.9985    0.3462    2.2724 C   0  0  0  0  0
    3.0974    0.5945    0.7718 C   0  0  0  0  0
    3.7700    1.9352    0.3958 C   0  0  0  0  0
    3.0105    3.0984    1.0447 C   0  0  0  0  0
    3.6238    4.3434    0.7282 O   0  0  0  0  0
    3.6221    4.5724   -0.6269 C   0  0  0  0  0
    3.5241    5.9130   -1.0689 C   0  0  0  0  0
    3.5324    6.1230   -2.4606 C   0  0  0  0  0
    3.6641    5.0699   -3.3684 C   0  0  0  0  0
    3.7807    3.7602   -2.8993 C   0  0  0  0  0
    3.7368    3.4813   -1.5236 C   0  0  0  0  0
    3.8136    2.1327   -1.0784 N   0  0  0  0  0
    4.1848    1.1587   -1.9926 C   0  0  0  0  0
    4.2892    1.3068   -3.3219 C   0  0  0  0  0
    3.9944    2.6542   -3.8694 C   0  0  0  0  0
    3.9621    2.8645   -5.0798 O   0  0  0  0  0
    4.7073    0.1220   -4.1275 C   0  0  0  0  0
    4.9606   -0.9546   -3.5930 O   0  0  0  0  0
    4.7904    0.3344   -5.4816 N   0  0  0  0  0
    5.2027   -0.6635   -6.4717 C   0  0  0  0  0
    5.1604   -0.0104   -7.8792 C   0  0  0  0  0
    5.5859   -1.0117   -8.9654 C   0  0  0  0  0
    4.6328   -2.2169   -8.9419 C   0  0  0  0  0
    4.6793   -2.8955   -7.5642 C   0  0  0  0  0
    4.2502   -1.8855   -6.4855 C   0  0  0  0  0
    6.1160   -3.3639   -7.2769 C   0  0  0  0  0
    7.0783   -2.1641   -7.2984 C   0  0  0  0  0
    7.0177   -1.4901   -8.6779 C   0  0  0  0  0
    6.6516   -1.1531   -6.2196 C   0  0  0  0  0
    3.4204    7.0396   -0.2472 N   0  0  0  0  0
    2.1605    7.8028   -0.3431 C   0  0  0  0  0
    1.2052    7.4551    0.8233 C   0  0  0  0  0
    1.7750    7.6075    2.1807 N   0  0  0  0  0
    3.0544    6.8665    2.2527 C   0  0  0  0  0
    4.0514    7.0949    1.0856 C   0  0  0  0  0
    1.9472    9.0082    2.5506 C   0  0  0  0  0
    2.6573   -0.6770    2.4604 H   0  0  0  0  0
    2.2787    1.0190    2.7476 H   0  0  0  0  0
    3.9716    0.4738    2.7567 H   0  0  0  0  0
    2.0935    0.5422    0.3318 H   0  0  0  0  0
    3.6653   -0.2419    0.3517 H   0  0  0  0  0
    4.8065    1.9398    0.7586 H   0  0  0  0  0
    3.0375    3.0213    2.1356 H   0  0  0  0  0
    1.9528    3.1216    0.7474 H   0  0  0  0  0
    3.4762    7.1389   -2.8483 H   0  0  0  0  0
    3.6968    5.2815   -4.4348 H   0  0  0  0  0
    4.4105    0.1948   -1.5454 H   0  0  0  0  0
    4.5397    1.2648   -5.8189 H   0  0  0  0  0
    5.8193    0.8679   -7.9075 H   0  0  0  0  0
    4.1486    0.3594   -8.0930 H   0  0  0  0  0
    5.5479   -0.5296   -9.9486 H   0  0  0  0  0
    3.6096   -1.8905   -9.1648 H   0  0  0  0  0
    4.9155   -2.9339   -9.7225 H   0  0  0  0  0
    4.0013   -3.7563   -7.5536 H   0  0  0  0  0
    3.2187   -1.5573   -6.6693 H   0  0  0  0  0
    4.2422   -2.3887   -5.5115 H   0  0  0  0  0
    6.4246   -4.1038   -8.0257 H   0  0  0  0  0
    6.1599   -3.8623   -6.3006 H   0  0  0  0  0
    8.1000   -2.5065   -7.0995 H   0  0  0  0  0
    7.7111   -0.6408   -8.7110 H   0  0  0  0  0
    7.3405   -2.1950   -9.4539 H   0  0  0  0  0
    6.7406   -1.6262   -5.2344 H   0  0  0  0  0
    7.3424   -0.2998   -6.2129 H   0  0  0  0  0
    1.6388    7.6318   -1.2924 H   0  0  0  0  0
    2.4030    8.8719   -0.3177 H   0  0  0  0  0
    0.2909    8.0547    0.7368 H   0  0  0  0  0
    0.8855    6.4103    0.7110 H   0  0  0  0  0
    3.5616    7.0841    3.2014 H   0  0  0  0  0
    2.7908    5.8080    2.3193 H   0  0  0  0  0
    4.4769    8.1009    1.1953 H   0  0  0  0  0
    4.9075    6.4144    1.1631 H   0  0  0  0  0
    2.3049    9.0834    3.5839 H   0  0  0  0  0
    0.9848    9.5307    2.5191 H   0  0  0  0  0
    2.6517    9.5445    1.9079 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
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 24 25  1  0  0  0
 24 26  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
 36 72  1  0  0  0
 36 73  1  0  0  0
 36 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163572

>  <PubChem CID>
60194939

>  <Formula>
C29H38N4O3

>  <Molecular Weight>
490.648000

>  <IUPAC Name>


>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1COC2=C(C=CC3=C2N1C=C(C3=O)C(=O)NC45CC6CC(C4)CC(C6)C5)N7CCN(CC7)C

>  <Isomeric SMILES>
CCC1COC2=C(C=CC3=C2N1C=C(C3=O)C(=O)NC45CC6CC(C4)CC(C6)C5)N7CCN(CC7)C

>  <InChI Std. ID>
InChI=1S/C29H38N4O3/c1-3-21-17-36-27-24(32-8-6-31(2)7-9-32)5-4-22-25(27)33(21)16-23(26(22)34)28(35)30-29-13-18-10-19(14-29)12-20(11-18)15-29/h4-5,16,18-21H,3,6-15,17H2,1-2H3,(H,30,35)

>  <InChI Key>
ADTNRWZCOMTXFC-UHFFFAOYSA-N

