
 CHEMBL128099

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.0789   -0.4401   -1.2281 C   0  0  0  0  0
    2.5160   -0.0029    0.1595 C   0  0  0  0  0
    3.0663    1.3420    0.1614 N   0  0  0  0  0
    2.3492    2.4940    0.3436 C   0  0  0  0  0
    3.1984    3.5710    0.2049 C   0  0  0  0  0
    2.7561    4.9949    0.3269 C   0  0  0  0  0
    1.2763    5.1109    0.2042 N   0  0  0  0  0
    0.5921    4.0909    1.0436 C   0  0  0  0  0
    0.8899    2.6348    0.5991 C   0  0  0  0  0
    0.8271    6.4613    0.6011 C   0  0  0  0  0
    1.3645    7.5725   -0.3130 C   0  0  0  0  0
    0.8918    8.9581    0.1239 C   0  0  0  0  0
    1.3880    9.1985    1.4426 O   0  0  0  0  0
    1.5398   10.5037    1.8157 C   0  0  0  0  0
    2.4454   10.7137    2.8588 C   0  0  0  0  0
    2.7042   12.0033    3.3229 C   0  0  0  0  0
    2.0453   13.0896    2.7527 C   0  0  0  0  0
    1.1216   12.8831    1.7277 C   0  0  0  0  0
    0.8632   11.5908    1.2619 C   0  0  0  0  0
    4.5050    3.0538   -0.0133 C   0  0  0  0  0
    5.7699    3.6498   -0.1925 C   0  0  0  0  0
    6.8956    2.8421   -0.3786 C   0  0  0  0  0
    6.7742    1.4566   -0.3935 C   0  0  0  0  0
    5.5300    0.8400   -0.2249 C   0  0  0  0  0
    4.4027    1.6570   -0.0305 C   0  0  0  0  0
    1.6460   -1.4442   -1.1913 H   0  0  0  0  0
    2.9259   -0.4587   -1.9218 H   0  0  0  0  0
    1.3264    0.2409   -1.6397 H   0  0  0  0  0
    3.2728   -0.6851    0.5602 H   0  0  0  0  0
    1.6696   -0.0263    0.8533 H   0  0  0  0  0
    3.1030    5.3874    1.2906 H   0  0  0  0  0
    3.2349    5.5651   -0.4762 H   0  0  0  0  0
    0.8864    4.2171    2.0953 H   0  0  0  0  0
   -0.4951    4.2329    0.9964 H   0  0  0  0  0
    0.5554    1.9457    1.3823 H   0  0  0  0  0
    0.3355    2.4069   -0.3189 H   0  0  0  0  0
    1.1021    6.6579    1.6456 H   0  0  0  0  0
   -0.2695    6.4977    0.5496 H   0  0  0  0  0
    1.0531    7.3891   -1.3471 H   0  0  0  0  0
    2.4593    7.5788   -0.2887 H   0  0  0  0  0
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    1.2913    9.6897   -0.5897 H   0  0  0  0  0
    2.9611    9.8666    3.3027 H   0  0  0  0  0
    3.4198   12.1574    4.1256 H   0  0  0  0  0
    2.2474   14.0966    3.1093 H   0  0  0  0  0
    0.5998   13.7301    1.2916 H   0  0  0  0  0
    0.1264   11.4589    0.4775 H   0  0  0  0  0
    5.8733    4.7307   -0.1847 H   0  0  0  0  0
    7.8708    3.3029   -0.5126 H   0  0  0  0  0
    7.6595    0.8423   -0.5386 H   0  0  0  0  0
    5.4514   -0.2414   -0.2426 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 30  1  0  0  0
  3 25  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
  6  7  1  0  0  0
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  6 32  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL128099

>  <PubChem CID>
44351139

>  <Formula>
C22H26N2O

>  <Molecular Weight>
334.463000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCN1C2=C(CN(CC2)CCCOC3=CC=CC=C3)C4=CC=CC=C41

>  <Isomeric SMILES>
CCN1C2=C(CN(CC2)CCCOC3=CC=CC=C3)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C22H26N2O/c1-2-24-21-12-7-6-11-19(21)20-17-23(15-13-22(20)24)14-8-16-25-18-9-4-3-5-10-18/h3-7,9-12H,2,8,13-17H2,1H3

>  <InChI Key>
SPGBOZVYWAFGMF-UHFFFAOYSA-N

