
 CHEMBL1806814

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.8050    0.1899    2.1547 C   0  0  0  0  0
    5.0776    0.6487    0.7279 C   0  0  0  0  0
    6.0692    1.8226    0.7036 C   0  0  0  0  0
    6.3940    2.3096   -0.6515 N   0  0  0  0  0
    5.2178    2.7759   -1.4078 C   0  0  0  0  0
    4.5123    3.9721   -0.7582 C   0  0  0  0  0
    5.4793    5.0297   -0.2823 C   0  0  0  0  0
    4.9832    6.2555    0.1633 C   0  0  0  0  0
    5.8582    7.2252    0.6332 C   0  0  0  0  0
    7.2379    6.9929    0.6296 C   0  0  0  0  0
    7.7905    5.7900    0.1571 C   0  0  0  0  0
    6.8710    4.7765   -0.2367 C   0  0  0  0  0
    7.4070    3.4110   -0.6704 C   0  0  0  0  0
    8.6874    3.0678    0.1140 C   0  0  0  0  0
    9.7031    4.1827    0.0243 C   0  0  0  0  0
    9.2648    5.5319    0.0730 C   0  0  0  0  0
   10.2819    6.5142    0.0114 C   0  0  0  0  0
   11.6446    6.1687   -0.0245 C   0  0  0  0  0
   12.0341    4.8371   -0.0554 C   0  0  0  0  0
   11.0669    3.8448   -0.0301 C   0  0  0  0  0
    9.9430    7.8888    0.1034 O   0  0  0  0  0
   10.6782    8.8753   -0.5437 C   0  0  0  0  0
   11.4781    8.7017   -1.4545 O   0  0  0  0  0
   10.4347   10.0804    0.0630 N   0  0  0  0  0
   11.3523   11.1814   -0.1126 C   0  0  0  0  0
   10.8810   12.4272    0.6114 C   0  0  0  0  0
    4.1334   -0.6743    2.1531 H   0  0  0  0  0
    4.3282    0.9875    2.7340 H   0  0  0  0  0
    5.7303   -0.0984    2.6633 H   0  0  0  0  0
    4.1195    0.9260    0.2779 H   0  0  0  0  0
    5.4841   -0.1905    0.1510 H   0  0  0  0  0
    5.6975    2.6290    1.3466 H   0  0  0  0  0
    6.9826    1.4428    1.1742 H   0  0  0  0  0
    4.5035    1.9621   -1.5729 H   0  0  0  0  0
    5.5427    3.0570   -2.4196 H   0  0  0  0  0
    3.8208    4.4105   -1.4877 H   0  0  0  0  0
    3.9175    3.6329    0.0988 H   0  0  0  0  0
    3.9138    6.4523    0.1602 H   0  0  0  0  0
    5.4705    8.1717    1.0010 H   0  0  0  0  0
    7.8656    7.7825    1.0269 H   0  0  0  0  0
    7.7063    3.5334   -1.7231 H   0  0  0  0  0
    9.1109    2.1351   -0.2793 H   0  0  0  0  0
    8.4884    2.9228    1.1829 H   0  0  0  0  0
   12.4178    6.9321   -0.0267 H   0  0  0  0  0
   13.0884    4.5780   -0.0936 H   0  0  0  0  0
   11.3759    2.8019   -0.0458 H   0  0  0  0  0
    9.9025   10.0098    0.9189 H   0  0  0  0  0
   11.4677   11.3767   -1.1841 H   0  0  0  0  0
   12.3276   10.8674    0.2766 H   0  0  0  0  0
    9.9191   12.7705    0.2176 H   0  0  0  0  0
   11.6102   13.2350    0.4960 H   0  0  0  0  0
   10.7537   12.2334    1.6821 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
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 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1806814

>  <PubChem CID>
53362652

>  <Formula>
C22H26N2O2

>  <Molecular Weight>
350.462000

>  <IUPAC Name>
[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-yl] N-ethylcarbamate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1CCC2=CC=CC3=C2C1CC4=C3C(=CC=C4)OC(=O)NCC

>  <Isomeric SMILES>
CCCN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=CC=C4)OC(=O)NCC

>  <InChI Std. ID>
InChI=1S/C22H26N2O2/c1-3-12-24-13-11-15-7-5-9-17-20(15)18(24)14-16-8-6-10-19(21(16)17)26-22(25)23-4-2/h5-10,18H,3-4,11-14H2,1-2H3,(H,23,25)/t18-/m1/s1

>  <InChI Key>
AUWJEOYYGQLWQK-GOSISDBHSA-N

