
 CHEMBL3944558

 65 69  0  0  0  0  0  0  0  0999 V2000
    4.0522    4.1550    3.3816 C   0  0  0  0  0
    4.0221    2.9698    2.4238 C   0  0  0  0  0
    5.3049    2.6901    1.7742 N   0  0  0  0  0
    5.7202    3.7689    0.8773 C   0  0  0  0  0
    7.0205    3.3925    0.1567 C   0  0  0  0  0
    7.4989    4.4979   -0.7981 C   0  0  0  0  0
    7.9243    5.7731   -0.0462 C   0  0  0  0  0
    8.4202    6.8881   -0.8894 N   0  0  0  0  0
    7.4403    7.2582   -1.9493 C   0  0  0  0  0
    6.0123    7.6151   -1.5507 C   0  0  0  0  0
    5.7981    8.2506   -0.3597 N   0  0  0  0  0
    4.5559    8.5802    0.0436 C   0  0  0  0  0
    3.4149    8.3529   -0.6959 C   0  0  0  0  0
    3.5889    7.7499   -1.9482 C   0  0  0  0  0
    4.8778    7.3916   -2.3521 C   0  0  0  0  0
    4.7481    6.8278   -3.6045 N   0  0  0  0  0
    3.4376    6.8342   -4.0235 C   0  0  0  0  0
    2.8638    6.3897   -5.2215 C   0  0  0  0  0
    1.4814    6.5294   -5.3679 C   0  0  0  0  0
    0.7008    7.0841   -4.3563 C   0  0  0  0  0
    1.2901    7.5207   -3.1654 C   0  0  0  0  0
    2.6846    7.3970   -2.9961 C   0  0  0  0  0
    8.7942    8.0508   -0.0113 C   0  0  0  0  0
    9.3757    9.2702   -0.7639 C   0  0  0  0  0
   10.7689    9.0415   -1.3691 C   0  0  0  0  0
   11.5470    7.8658   -0.7673 C   0  0  0  0  0
   11.1958    7.6473    0.6737 C   0  0  0  0  0
    9.8512    7.7091    1.0558 C   0  0  0  0  0
    9.4370    7.5191    2.3366 N   0  0  0  0  0
   10.3881    7.2550    3.2554 C   0  0  0  0  0
   11.7380    7.1632    2.9664 C   0  0  0  0  0
   12.1478    7.3550    1.6489 C   0  0  0  0  0
    3.1084    4.2130    3.9354 H   0  0  0  0  0
    4.8637    4.0593    4.1092 H   0  0  0  0  0
    4.1745    5.1043    2.8487 H   0  0  0  0  0
    3.2390    3.1155    1.6709 H   0  0  0  0  0
    3.7385    2.0760    2.9920 H   0  0  0  0  0
    6.0223    2.5528    2.4863 H   0  0  0  0  0
    5.8747    4.6814    1.4584 H   0  0  0  0  0
    4.9391    3.9645    0.1328 H   0  0  0  0  0
    6.8590    2.4769   -0.4256 H   0  0  0  0  0
    7.8091    3.1707    0.8860 H   0  0  0  0  0
    6.6942    4.7010   -1.5107 H   0  0  0  0  0
    8.3534    4.1197   -1.3744 H   0  0  0  0  0
    8.7249    5.4569    0.6333 H   0  0  0  0  0
    7.1037    6.1289    0.5822 H   0  0  0  0  0
    7.3985    6.4231   -2.6581 H   0  0  0  0  0
    7.8308    8.0773   -2.5599 H   0  0  0  0  0
    4.5024    9.0555    1.0183 H   0  0  0  0  0
    2.4398    8.6455   -0.3284 H   0  0  0  0  0
    5.5138    6.4676   -4.1557 H   0  0  0  0  0
    3.4643    5.9573   -6.0150 H   0  0  0  0  0
    1.0031    6.1994   -6.2887 H   0  0  0  0  0
   -0.3747    7.1826   -4.4902 H   0  0  0  0  0
    0.6763    7.9562   -2.3823 H   0  0  0  0  0
    7.9212    8.3995    0.5463 H   0  0  0  0  0
    8.6937    9.6572   -1.5284 H   0  0  0  0  0
    9.4625   10.0970   -0.0417 H   0  0  0  0  0
   11.3516    9.9638   -1.2269 H   0  0  0  0  0
   10.6930    8.9023   -2.4552 H   0  0  0  0  0
   12.6222    8.0465   -0.8862 H   0  0  0  0  0
   11.3200    6.9474   -1.3216 H   0  0  0  0  0
   10.0233    7.1165    4.2692 H   0  0  0  0  0
   12.4575    6.9479    3.7472 H   0  0  0  0  0
   13.2019    7.2866    1.3939 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  4  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 55  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3944558

>  <PubChem CID>
70924166

>  <Formula>
C27H33N5

>  <Molecular Weight>
427.596000

>  <IUPAC Name>
N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCNCCCCN(CC1=NC=CC2=C1NC3=CC=CC=C23)C4CCCC5=C4N=CC=C5

>  <Isomeric SMILES>
CCNCCCCN(CC1=NC=CC2=C1NC3=CC=CC=C23)[C@H]4CCCC5=C4N=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H33N5/c1-2-28-15-5-6-18-32(25-13-7-9-20-10-8-16-30-26(20)25)19-24-27-22(14-17-29-24)21-11-3-4-12-23(21)31-27/h3-4,8,10-12,14,16-17,25,28,31H,2,5-7,9,13,15,18-19H2,1H3/t25-/m0/s1

>  <InChI Key>
BEESWRLDHICVKS-VWLOTQADSA-N

