
 CHEMBL128848

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.0374   -0.0907    0.0226 C   0  0  0  0  0
    2.4815   -0.1416    0.0623 N   0  0  0  0  0
    3.2912    0.9582    0.1379 C   0  0  0  0  0
    4.6068    0.5483    0.1057 C   0  0  0  0  0
    5.7656    1.4941    0.1744 C   0  0  0  0  0
    5.3326    2.8812   -0.1588 N   0  0  0  0  0
    4.1017    3.2478    0.5938 C   0  0  0  0  0
    2.8760    2.3848    0.2027 C   0  0  0  0  0
    6.3978    3.8536    0.1327 C   0  0  0  0  0
    7.6807    3.6739   -0.6815 C   0  0  0  0  0
    7.4659    3.7814   -2.1890 C   0  0  0  0  0
    8.7603    3.7106   -2.7963 O   0  0  0  0  0
    8.8641    4.1906   -4.0716 C   0  0  0  0  0
    7.8110    4.3212   -4.9770 C   0  0  0  0  0
    8.0493    4.8388   -6.2540 C   0  0  0  0  0
    9.3383    5.2161   -6.6309 C   0  0  0  0  0
   10.3949    5.0656   -5.7356 C   0  0  0  0  0
   10.1563    4.5468   -4.4629 C   0  0  0  0  0
    4.5997   -0.8739    0.0473 C   0  0  0  0  0
    5.6150   -1.8524    0.0153 C   0  0  0  0  0
    5.2710   -3.2067   -0.0333 C   0  0  0  0  0
    3.9361   -3.5953   -0.0505 C   0  0  0  0  0
    2.9093   -2.6462   -0.0214 C   0  0  0  0  0
    3.2590   -1.2855    0.0275 C   0  0  0  0  0
    0.6224   -1.0837   -0.1559 H   0  0  0  0  0
    0.7372    0.5757   -0.7905 H   0  0  0  0  0
    0.6820    0.2920    0.9828 H   0  0  0  0  0
    6.1959    1.4508    1.1829 H   0  0  0  0  0
    6.5251    1.1640   -0.5425 H   0  0  0  0  0
    4.2851    3.1558    1.6736 H   0  0  0  0  0
    3.8402    4.2958    0.4017 H   0  0  0  0  0
    2.0763    2.5313    0.9368 H   0  0  0  0  0
    2.5021    2.6984   -0.7791 H   0  0  0  0  0
    6.6532    3.8311    1.2003 H   0  0  0  0  0
    6.0216    4.8641   -0.0750 H   0  0  0  0  0
    8.1749    2.7244   -0.4430 H   0  0  0  0  0
    8.3978    4.4473   -0.3749 H   0  0  0  0  0
    6.9790    4.7377   -2.4157 H   0  0  0  0  0
    6.8498    2.9525   -2.5542 H   0  0  0  0  0
    6.8015    4.0187   -4.7200 H   0  0  0  0  0
    7.2270    4.9443   -6.9577 H   0  0  0  0  0
    9.5196    5.6216   -7.6233 H   0  0  0  0  0
   11.4019    5.3509   -6.0253 H   0  0  0  0  0
   10.9813    4.4296   -3.7641 H   0  0  0  0  0
    6.6602   -1.5591    0.0277 H   0  0  0  0  0
    6.0548   -3.9593   -0.0580 H   0  0  0  0  0
    3.6847   -4.6526   -0.0882 H   0  0  0  0  0
    1.8739   -2.9684   -0.0350 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 24  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 23 24  2  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL128848

>  <PubChem CID>
44351140

>  <Formula>
C21H24N2O

>  <Molecular Weight>
320.436000

>  <IUPAC Name>
5-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCOC3=CC=CC=C3)C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCOC3=CC=CC=C3)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C21H24N2O/c1-22-20-11-6-5-10-18(20)19-16-23(14-12-21(19)22)13-7-15-24-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3

>  <InChI Key>
UHSYNJWZYRBRKU-UHFFFAOYSA-N

