
 CHEMBL126574

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.9728   -0.0662   -0.0071 C   0  0  0  0  0
    2.4179   -0.0946    0.0121 N   0  0  0  0  0
    3.2124    1.0191    0.0327 C   0  0  0  0  0
    4.5326    0.6253    0.0186 C   0  0  0  0  0
    5.6806    1.5848    0.0511 C   0  0  0  0  0
    5.2401    2.9584   -0.3176 N   0  0  0  0  0
    3.9938    3.3361    0.4005 C   0  0  0  0  0
    2.7822    2.4427    0.0283 C   0  0  0  0  0
    6.2975    3.9470   -0.0401 C   0  0  0  0  0
    7.5687    3.7331   -0.8728 C   0  0  0  0  0
    8.6027    4.8248   -0.5847 C   0  0  0  0  0
    9.8799    4.5947   -1.3540 C   0  0  0  0  0
   10.0492    5.1459   -2.6307 C   0  0  0  0  0
   11.2214    4.9122   -3.3517 C   0  0  0  0  0
   12.2312    4.1214   -2.8064 C   0  0  0  0  0
   12.0697    3.5623   -1.5403 C   0  0  0  0  0
   10.8989    3.7959   -0.8173 C   0  0  0  0  0
    4.5461   -0.7974    0.0096 C   0  0  0  0  0
    5.5763   -1.7605    0.0039 C   0  0  0  0  0
    5.2533   -3.1205    0.0003 C   0  0  0  0  0
    3.9243   -3.5293    0.0042 C   0  0  0  0  0
    2.8831   -2.5953    0.0099 C   0  0  0  0  0
    3.2116   -1.2284    0.0113 C   0  0  0  0  0
    0.5695   -1.0741   -0.1133 H   0  0  0  0  0
    0.6504    0.5431   -0.8556 H   0  0  0  0  0
    0.6269    0.3717    0.9328 H   0  0  0  0  0
    6.1176    1.5726    1.0577 H   0  0  0  0  0
    6.4361    1.2369   -0.6614 H   0  0  0  0  0
    4.1617    3.2902    1.4856 H   0  0  0  0  0
    3.7221    4.3720    0.1614 H   0  0  0  0  0
    1.9685    2.6141    0.7408 H   0  0  0  0  0
    2.4223    2.7080   -0.9729 H   0  0  0  0  0
    6.5504    3.9484    1.0283 H   0  0  0  0  0
    5.9137    4.9480   -0.2769 H   0  0  0  0  0
    7.3155    3.7309   -1.9408 H   0  0  0  0  0
    8.0154    2.7579   -0.6477 H   0  0  0  0  0
    8.8298    4.8569    0.4886 H   0  0  0  0  0
    8.1948    5.8118   -0.8368 H   0  0  0  0  0
    9.2662    5.7577   -3.0728 H   0  0  0  0  0
   11.3442    5.3442   -4.3413 H   0  0  0  0  0
   13.1419    3.9379   -3.3700 H   0  0  0  0  0
   12.8542    2.9409   -1.1170 H   0  0  0  0  0
   10.7841    3.3466    0.1664 H   0  0  0  0  0
    6.6168   -1.4500   -0.0013 H   0  0  0  0  0
    6.0490   -3.8608   -0.0063 H   0  0  0  0  0
    3.6898   -4.5911    0.0018 H   0  0  0  0  0
    1.8529   -2.9341    0.0122 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 23  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
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 14 40  1  0  0  0
 15 16  1  0  0  0
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 16 42  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL126574

>  <PubChem CID>
44351099

>  <Formula>
C21H24N2

>  <Molecular Weight>
304.437000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCC3=CC=CC=C3)C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCC3=CC=CC=C3)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C21H24N2/c1-22-20-12-6-5-11-18(20)19-16-23(15-13-21(19)22)14-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12H,7,10,13-16H2,1H3

>  <InChI Key>
PXPXQDNFSUZDEJ-UHFFFAOYSA-N

