
 CHEMBL1808995

 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.2441    3.2125    3.0088 C   0  0  0  0  0
    0.2332    3.9029    1.7469 C   0  0  0  0  0
    1.6043    3.5527    1.4336 N   0  0  0  0  0
    2.1012    3.7422    0.1584 C   0  0  0  0  0
    1.4045    4.1419   -0.7714 O   0  0  0  0  0
    3.5980    3.4591    0.0156 C   0  0  0  0  0
    4.3570    4.7948    0.2108 C   0  0  0  0  0
    5.4958    4.8709   -0.7038 N   0  0  0  0  0
    5.0832    4.7793   -2.1187 C   0  0  0  0  0
    6.0703    5.4649   -3.1185 C   0  0  0  0  0
    6.3141    4.6304   -4.3191 C   0  0  0  0  0
    7.0527    4.8687   -5.4553 C   0  0  0  0  0
    6.9461    3.7595   -6.2605 N   0  0  0  0  0
    6.1514    2.8082   -5.6590 C   0  0  0  0  0
    5.7596    1.5339   -6.0714 C   0  0  0  0  0
    4.9257    0.8164   -5.2036 C   0  0  0  0  0
    4.5015    1.3518   -3.9799 C   0  0  0  0  0
    4.9017    2.6327   -3.5754 C   0  0  0  0  0
    5.7400    3.3455   -4.4477 C   0  0  0  0  0
    4.5746    3.3327   -2.3160 C   0  0  0  0  0
    3.8678    2.7590   -1.3150 C   0  0  0  0  0
    6.7315    4.4849   -0.1819 C   0  0  0  0  0
    7.0126    4.7044    0.9955 O   0  0  0  0  0
    7.5396    3.7897   -1.0553 N   0  0  0  0  0
    8.8599    3.3707   -0.7934 C   0  0  0  0  0
    9.7162    4.0606    0.0673 C   0  0  0  0  0
   11.0168    3.5988    0.2877 C   0  0  0  0  0
   11.4644    2.4391   -0.3422 C   0  0  0  0  0
   10.6202    1.7535   -1.2130 C   0  0  0  0  0
    9.3278    2.2285   -1.4531 C   0  0  0  0  0
   -1.2835    3.4810    3.2210 H   0  0  0  0  0
    0.3679    3.5012    3.8696 H   0  0  0  0  0
   -0.1838    2.1242    2.9052 H   0  0  0  0  0
    0.1902    4.9907    1.8670 H   0  0  0  0  0
   -0.4115    3.6326    0.9033 H   0  0  0  0  0
    2.2566    3.4409    2.2000 H   0  0  0  0  0
    3.9122    2.7611    0.8028 H   0  0  0  0  0
    4.6804    4.8757    1.2553 H   0  0  0  0  0
    3.7177    5.6649    0.0185 H   0  0  0  0  0
    4.1784    5.4043   -2.1988 H   0  0  0  0  0
    7.0218    5.7306   -2.6473 H   0  0  0  0  0
    5.6291    6.4188   -3.4383 H   0  0  0  0  0
    7.6412    5.7229   -5.7640 H   0  0  0  0  0
    7.3857    3.6535   -7.1645 H   0  0  0  0  0
    6.0803    1.1131   -7.0181 H   0  0  0  0  0
    4.5973   -0.1813   -5.4891 H   0  0  0  0  0
    3.8521    0.7484   -3.3526 H   0  0  0  0  0
    3.4712    1.7522   -1.3981 H   0  0  0  0  0
    7.0522    3.2607   -1.7665 H   0  0  0  0  0
    9.3937    4.9718    0.5632 H   0  0  0  0  0
   11.6765    4.1462    0.9559 H   0  0  0  0  0
   12.4702    2.0723   -0.1550 H   0  0  0  0  0
   10.9645    0.8462   -1.7020 H   0  0  0  0  0
    8.6842    1.6771   -2.1334 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1808995

>  <PubChem CID>
56680588

>  <Formula>
C24H24N4O2

>  <Molecular Weight>
400.482000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C24H24N4O2/c1-2-25-23(29)16-11-19-18-9-6-10-20-22(18)15(13-26-20)12-21(19)28(14-16)24(30)27-17-7-4-3-5-8-17/h3-11,13,16,21,26H,2,12,14H2,1H3,(H,25,29)(H,27,30)/t16-,21-/m1/s1

>  <InChI Key>
NWYXNUNTGUOICU-IIBYNOLFSA-N

