
 CHEMBL3901600

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.5816    1.5529   -1.9480 C   0  0  0  0  0
    4.9852    1.8574   -1.4460 C   0  0  0  0  0
    4.9742    1.9412    0.0123 N   0  0  0  0  0
    6.3137    2.0931    0.5835 C   0  0  0  0  0
    6.9305    3.4686    0.3148 C   0  0  0  0  0
    8.2683    3.6060    1.0511 C   0  0  0  0  0
    8.7856    5.0475    1.0017 C   0  0  0  0  0
   10.1626    5.2738    1.4991 N   0  0  0  0  0
   10.7283    6.4987    0.8649 C   0  0  0  0  0
    9.9794    7.8022    1.0836 C   0  0  0  0  0
   10.2492    8.5207    2.2130 N   0  0  0  0  0
    9.5607    9.6544    2.4718 C   0  0  0  0  0
    8.5580   10.1728    1.6690 C   0  0  0  0  0
    8.2615    9.4630    0.4976 C   0  0  0  0  0
    8.9941    8.3096    0.2197 C   0  0  0  0  0
    8.5338    7.8356   -0.9899 N   0  0  0  0  0
    7.4819    8.5851   -1.4544 C   0  0  0  0  0
    6.6901    8.4161   -2.5950 C   0  0  0  0  0
    5.6658    9.3412   -2.8123 C   0  0  0  0  0
    5.4528   10.3958   -1.9273 C   0  0  0  0  0
    6.2612   10.5529   -0.7946 C   0  0  0  0  0
    7.2948    9.6262   -0.5472 C   0  0  0  0  0
   10.2537    5.3107    2.9991 C   0  0  0  0  0
   11.6761    5.6041    3.5424 C   0  0  0  0  0
   12.7128    4.5180    3.1939 C   0  0  0  0  0
   12.1125    3.1625    2.7939 C   0  0  0  0  0
   10.8207    2.9061    3.5135 C   0  0  0  0  0
    9.9133    3.9654    3.6646 C   0  0  0  0  0
    8.7527    3.8482    4.3598 N   0  0  0  0  0
    8.4583    2.6241    4.8513 C   0  0  0  0  0
    9.2634    1.5072    4.6873 C   0  0  0  0  0
   10.4688    1.6527    4.0093 C   0  0  0  0  0
    3.5760    1.4984   -3.0413 H   0  0  0  0  0
    2.8749    2.3332   -1.6452 H   0  0  0  0  0
    3.2208    0.5938   -1.5612 H   0  0  0  0  0
    5.3131    2.8044   -1.8863 H   0  0  0  0  0
    5.6643    1.0665   -1.7837 H   0  0  0  0  0
    4.5550    1.0923    0.3925 H   0  0  0  0  0
    6.9779    1.2944    0.2318 H   0  0  0  0  0
    6.2176    1.9612    1.6685 H   0  0  0  0  0
    6.2404    4.2512    0.6542 H   0  0  0  0  0
    7.0965    3.6208   -0.7573 H   0  0  0  0  0
    9.0042    2.9214    0.6127 H   0  0  0  0  0
    8.0951    3.2922    2.0761 H   0  0  0  0  0
    8.0734    5.7170    1.5001 H   0  0  0  0  0
    8.7677    5.3000   -0.0645 H   0  0  0  0  0
   10.7960    6.3166   -0.2160 H   0  0  0  0  0
   11.7751    6.6396    1.1537 H   0  0  0  0  0
    9.8418   10.1578    3.3929 H   0  0  0  0  0
    8.0279   11.0765    1.9432 H   0  0  0  0  0
    8.8919    7.0198   -1.4606 H   0  0  0  0  0
    6.8518    7.5933   -3.2838 H   0  0  0  0  0
    5.0238    9.2326   -3.6839 H   0  0  0  0  0
    4.6468   11.1013   -2.1138 H   0  0  0  0  0
    6.0797   11.3729   -0.1068 H   0  0  0  0  0
    9.5675    6.0713    3.3932 H   0  0  0  0  0
   12.0493    6.5875    3.2402 H   0  0  0  0  0
   11.6156    5.6671    4.6400 H   0  0  0  0  0
   13.3589    4.3772    4.0708 H   0  0  0  0  0
   13.3712    4.8686    2.3908 H   0  0  0  0  0
   12.8418    2.3712    3.0042 H   0  0  0  0  0
   11.9257    3.1356    1.7133 H   0  0  0  0  0
    7.5148    2.5575    5.3853 H   0  0  0  0  0
    8.9599    0.5455    5.0847 H   0  0  0  0  0
   11.1246    0.7976    3.8745 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
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 14 22  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 26 27  1  0  0  0
 26 61  1  0  0  0
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 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>
CHEMBL3901600

>  <PubChem CID>
70924220

>  <Formula>
C27H33N5

>  <Molecular Weight>
427.596000

>  <IUPAC Name>
N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-(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)C4CCCC5=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

>  <InChI Key>
BEESWRLDHICVKS-UHFFFAOYSA-N

