
 CHEMBL18727

 63 67  0  0  0  0  0  0  0  0999 V2000
    9.2622   -0.5406    0.2607 C   0  0  0  0  0
    7.8732   -0.6155    0.8842 C   0  0  0  0  0
    7.9756   -1.0199    2.3650 C   0  0  0  0  0
    7.8253   -0.2087    3.2788 O   0  0  0  0  0
    8.2854   -2.3465    2.5770 N   0  0  0  0  0
    8.3774   -2.8999    3.9158 C   0  0  0  0  0
    7.0115   -3.2264    4.5303 C   0  0  0  0  0
    6.2527   -4.3119    3.7995 C   0  0  0  0  0
    4.9946   -4.0418    3.2434 C   0  0  0  0  0
    4.2758   -5.0468    2.5928 C   0  0  0  0  0
    4.8067   -6.3310    2.4900 C   0  0  0  0  0
    6.0547   -6.6127    3.0414 C   0  0  0  0  0
    6.7720   -5.6104    3.6971 C   0  0  0  0  0
    7.1997    0.6719    0.8105 N   0  0  0  0  0
    6.4860    1.0674   -0.2953 C   0  0  0  0  0
    6.4054    0.3740   -1.3076 O   0  0  0  0  0
    5.8194    2.4427   -0.1974 C   0  0  0  0  0
    6.9043    3.5305   -0.1394 C   0  0  0  0  0
    6.3414    4.8593    0.1656 N   0  0  0  0  0
    5.6765    4.8685    1.5055 C   0  0  0  0  0
    4.8171    6.1829    1.6615 C   0  0  0  0  0
    3.9777    6.1266    2.8910 C   0  0  0  0  0
    3.3938    7.0888    3.6824 C   0  0  0  0  0
    2.7140    6.4389    4.6906 N   0  0  0  0  0
    2.8519    5.0735    4.5596 C   0  0  0  0  0
    2.3645    4.0035    5.3128 C   0  0  0  0  0
    2.7139    2.7135    4.8805 C   0  0  0  0  0
    3.5123    2.5037    3.7466 C   0  0  0  0  0
    3.9887    3.5874    2.9999 C   0  0  0  0  0
    3.6386    4.8714    3.4387 C   0  0  0  0  0
    4.8522    3.5729    1.7962 C   0  0  0  0  0
    4.8932    2.4970    0.9887 C   0  0  0  0  0
    7.4059    5.8644    0.0830 C   0  0  0  0  0
    9.2087   -0.2326   -0.7892 H   0  0  0  0  0
    9.7719   -1.5093    0.3052 H   0  0  0  0  0
    9.8911    0.1876    0.7873 H   0  0  0  0  0
    7.2643   -1.3594    0.3586 H   0  0  0  0  0
    8.1725   -2.9990    1.8096 H   0  0  0  0  0
    8.8933   -2.1733    4.5536 H   0  0  0  0  0
    9.0107   -3.7903    3.8491 H   0  0  0  0  0
    6.4034   -2.3143    4.5750 H   0  0  0  0  0
    7.1514   -3.5522    5.5684 H   0  0  0  0  0
    4.5594   -3.0477    3.3200 H   0  0  0  0  0
    3.2973   -4.8284    2.1718 H   0  0  0  0  0
    4.2439   -7.1132    1.9872 H   0  0  0  0  0
    6.4653   -7.6163    2.9691 H   0  0  0  0  0
    7.7354   -5.8572    4.1372 H   0  0  0  0  0
    7.1470    1.2099    1.6731 H   0  0  0  0  0
    5.2103    2.5766   -1.1013 H   0  0  0  0  0
    7.4016    3.5553   -1.1186 H   0  0  0  0  0
    7.6836    3.2779    0.5931 H   0  0  0  0  0
    6.4584    4.8865    2.2816 H   0  0  0  0  0
    4.1590    6.3026    0.7909 H   0  0  0  0  0
    5.4668    7.0633    1.7143 H   0  0  0  0  0
    3.3920    8.1685    3.6221 H   0  0  0  0  0
    2.1864    6.8946    5.4218 H   0  0  0  0  0
    1.7486    4.1534    6.1925 H   0  0  0  0  0
    2.3593    1.8531    5.4448 H   0  0  0  0  0
    3.7684    1.4860    3.4659 H   0  0  0  0  0
    4.2630    1.6292    1.1610 H   0  0  0  0  0
    7.8923    5.8283   -0.8985 H   0  0  0  0  0
    8.1751    5.7140    0.8490 H   0  0  0  0  0
    7.0098    6.8787    0.1811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
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 17 49  1  0  0  0
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 18 50  1  0  0  0
 18 51  1  0  0  0
 19 33  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 30  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL18727

>  <PubChem CID>
44272230

>  <Formula>
C27H30N4O2

>  <Molecular Weight>
442.563000

>  <IUPAC Name>
7-methyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C(=O)NCCC1=CC=CC=C1)NC(=O)C2CN(C3CC4=CNC5=CC=CC(=C45)C3=C2)C

>  <Isomeric SMILES>
C[C@@H](C(=O)NCCC1=CC=CC=C1)NC(=O)C2CN(C3CC4=CNC5=CC=CC(=C45)C3=C2)C

>  <InChI Std. ID>
InChI=1S/C27H30N4O2/c1-17(26(32)28-12-11-18-7-4-3-5-8-18)30-27(33)20-13-22-21-9-6-10-23-25(21)19(15-29-23)14-24(22)31(2)16-20/h3-10,13,15,17,20,24,29H,11-12,14,16H2,1-2H3,(H,28,32)(H,30,33)/t17-,20?,24?/m0/s1

>  <InChI Key>
POTPSEYTYFJVAU-QWMSRCPPSA-N

