
 CHEMBL129472

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.9447   -0.1001   -0.0022 C   0  0  0  0  0
    2.3900   -0.1172    0.0115 N   0  0  0  0  0
    3.1755    1.0028    0.0257 C   0  0  0  0  0
    4.4993    0.6200    0.0106 C   0  0  0  0  0
    5.6385    1.5909    0.0385 C   0  0  0  0  0
    5.1854    2.9584   -0.3412 N   0  0  0  0  0
    3.9370    3.3283    0.3793 C   0  0  0  0  0
    2.7325    2.4221    0.0172 C   0  0  0  0  0
    6.2323    3.9578   -0.0631 C   0  0  0  0  0
    7.4912    3.7784   -0.9226 C   0  0  0  0  0
    8.5344    4.8514   -0.5976 C   0  0  0  0  0
    9.8078    4.6562   -1.4239 C   0  0  0  0  0
   10.8799    5.6415   -1.0313 C   0  0  0  0  0
   11.7836    5.3336   -0.0052 C   0  0  0  0  0
   12.7648    6.2513    0.3726 C   0  0  0  0  0
   12.8492    7.4857   -0.2684 C   0  0  0  0  0
   11.9512    7.8043   -1.2856 C   0  0  0  0  0
   10.9689    6.8877   -1.6647 C   0  0  0  0  0
    4.5237   -0.8029    0.0071 C   0  0  0  0  0
    5.5610   -1.7587    0.0044 C   0  0  0  0  0
    5.2479   -3.1207    0.0062 C   0  0  0  0  0
    3.9222   -3.5399    0.0122 C   0  0  0  0  0
    2.8742   -2.6137    0.0158 C   0  0  0  0  0
    3.1928   -1.2446    0.0123 C   0  0  0  0  0
    0.5486   -1.1112   -0.1068 H   0  0  0  0  0
    0.6140    0.5067   -0.8495 H   0  0  0  0  0
    0.5989    0.3352    0.9393 H   0  0  0  0  0
    6.0729    1.5895    1.0464 H   0  0  0  0  0
    6.3997    1.2455   -0.6691 H   0  0  0  0  0
    4.1093    3.2907    1.4640 H   0  0  0  0  0
    3.6547    4.3599    0.1347 H   0  0  0  0  0
    1.9211    2.5891    0.7336 H   0  0  0  0  0
    2.3648    2.6796   -0.9830 H   0  0  0  0  0
    6.5020    3.9452    1.0011 H   0  0  0  0  0
    5.8323    4.9577   -0.2763 H   0  0  0  0  0
    7.2251    3.8314   -1.9854 H   0  0  0  0  0
    7.9425    2.7963   -0.7466 H   0  0  0  0  0
    8.7752    4.8094    0.4726 H   0  0  0  0  0
    8.1152    5.8476   -0.7879 H   0  0  0  0  0
    9.5842    4.7609   -2.4930 H   0  0  0  0  0
   10.1919    3.6363   -1.2947 H   0  0  0  0  0
   11.7273    4.3756    0.5066 H   0  0  0  0  0
   13.4627    6.0031    1.1679 H   0  0  0  0  0
   13.6134    8.2001    0.0258 H   0  0  0  0  0
   12.0151    8.7679   -1.7839 H   0  0  0  0  0
   10.2725    7.1515   -2.4573 H   0  0  0  0  0
    6.5993   -1.4411   -0.0018 H   0  0  0  0  0
    6.0488   -3.8562    0.0015 H   0  0  0  0  0
    3.6953   -4.6034    0.0131 H   0  0  0  0  0
    1.8464   -2.9600    0.0208 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
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  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
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 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
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 12 13  1  0  0  0
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 13 14  2  0  0  0
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 19 20  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL129472

>  <PubChem CID>
44351059

>  <Formula>
C22H26N2

>  <Molecular Weight>
318.464000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCCC3=CC=CC=C3)C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCCC3=CC=CC=C3)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C22H26N2/c1-23-21-13-6-5-12-19(21)20-17-24(16-14-22(20)23)15-8-7-11-18-9-3-2-4-10-18/h2-6,9-10,12-13H,7-8,11,14-17H2,1H3

>  <InChI Key>
IFJVYSIGRGQWPV-UHFFFAOYSA-N

