
 CHEMBL584554

 60 64  0  0  0  0  0  0  0  0999 V2000
    3.0628    3.5470    2.4936 C   0  0  0  0  0
    2.6596    2.3231    1.6838 C   0  0  0  0  0
    1.9113    2.6533    0.4668 N   0  0  0  0  0
    0.4477    2.5248    0.5372 C   0  0  0  0  0
   -0.2117    3.5315    1.4668 C   0  0  0  0  0
    2.4671    3.0400   -0.7518 C   0  0  0  0  0
    1.7396    3.3639   -1.6990 O   0  0  0  0  0
    3.9979    3.1123   -0.9201 C   0  0  0  0  0
    4.4279    4.5952   -0.7480 C   0  0  0  0  0
    5.2601    5.0547   -1.8671 N   0  0  0  0  0
    4.5880    4.8223   -3.1625 C   0  0  0  0  0
    4.9029    5.8340   -4.3116 C   0  0  0  0  0
    5.2669    5.1426   -5.5755 C   0  0  0  0  0
    5.6004    5.6321   -6.8177 C   0  0  0  0  0
    5.7976    4.5550   -7.6511 N   0  0  0  0  0
    5.6050    3.3771   -6.9627 C   0  0  0  0  0
    5.6803    2.0437   -7.3696 C   0  0  0  0  0
    5.4096    1.0689   -6.3992 C   0  0  0  0  0
    5.0750    1.4148   -5.0835 C   0  0  0  0  0
    4.9950    2.7573   -4.6887 C   0  0  0  0  0
    5.2738    3.7314   -5.6625 C   0  0  0  0  0
    4.6468    3.2938   -3.3600 C   0  0  0  0  0
    4.3517    2.5156   -2.2901 C   0  0  0  0  0
    6.6346    5.1443   -1.6225 C   0  0  0  0  0
    7.0618    5.1728   -0.4698 O   0  0  0  0  0
    7.4361    5.2260   -2.7377 N   0  0  0  0  0
    8.8123    5.5278   -2.8010 C   0  0  0  0  0
    9.6360    5.7064   -1.6868 C   0  0  0  0  0
   10.9895    6.0232   -1.8443 C   0  0  0  0  0
   11.5307    6.1843   -3.1166 C   0  0  0  0  0
   10.7192    6.0181   -4.2358 C   0  0  0  0  0
    9.3719    5.6823   -4.0788 C   0  0  0  0  0
    3.4805    3.2395    3.4568 H   0  0  0  0  0
    2.2148    4.2081    2.6886 H   0  0  0  0  0
    3.8218    4.1371    1.9781 H   0  0  0  0  0
    2.0359    1.6692    2.3037 H   0  0  0  0  0
    3.5461    1.7390    1.4247 H   0  0  0  0  0
    0.2191    1.5036    0.8641 H   0  0  0  0  0
   -0.0004    2.6327   -0.4561 H   0  0  0  0  0
    0.0535    3.3388    2.5107 H   0  0  0  0  0
   -1.3010    3.4609    1.3872 H   0  0  0  0  0
    0.0867    4.5550    1.2191 H   0  0  0  0  0
    4.5211    2.5070   -0.1777 H   0  0  0  0  0
    4.9564    4.7082    0.2033 H   0  0  0  0  0
    3.5625    5.2677   -0.6908 H   0  0  0  0  0
    3.5238    5.0371   -2.9696 H   0  0  0  0  0
    5.6685    6.5630   -4.0283 H   0  0  0  0  0
    3.9989    6.4294   -4.5030 H   0  0  0  0  0
    5.6939    6.6430   -7.1919 H   0  0  0  0  0
    6.0331    4.6134   -8.6320 H   0  0  0  0  0
    5.9297    1.7665   -8.3874 H   0  0  0  0  0
    5.4560    0.0176   -6.6760 H   0  0  0  0  0
    4.8711    0.6162   -4.3765 H   0  0  0  0  0
    4.3422    1.4349   -2.3502 H   0  0  0  0  0
    7.0203    4.9647   -3.6152 H   0  0  0  0  0
    9.2583    5.5930   -0.6755 H   0  0  0  0  0
   11.6175    6.1456   -0.9648 H   0  0  0  0  0
   12.5799    6.4402   -3.2341 H   0  0  0  0  0
   11.1331    6.1538   -5.2310 H   0  0  0  0  0
    8.7566    5.5676   -4.9692 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  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
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 19 20  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL584554

>  <PubChem CID>
45482789

>  <Formula>
C26H28N4O2

>  <Molecular Weight>
428.536000

>  <IUPAC Name>
(6aR,9R)-9-N,9-N-diethyl-7-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7,9-dicarboxamide

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C(=O)NC5=CC=CC=C5

>  <Isomeric SMILES>
CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C(=O)NC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1

>  <InChI Key>
QIPWTYSOANVUKJ-WZONZLPQSA-N

