
 CHEMBL11388

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.6137    4.4683    2.0660 C   0  0  0  0  0
    3.5741    3.4727    1.4301 C   0  0  0  0  0
    4.8797    4.1620    1.0073 C   0  0  0  0  0
    5.8164    3.2314    0.3679 N   0  0  0  0  0
    5.3235    2.7357   -0.9351 C   0  0  0  0  0
    6.4493    2.9431   -1.9452 C   0  0  0  0  0
    7.2648    4.0815   -1.3476 C   0  0  0  0  0
    7.1897    3.7424    0.1362 C   0  0  0  0  0
    7.7929    4.8501    1.0072 C   0  0  0  0  0
    7.4355    6.2554    0.5973 C   0  0  0  0  0
    6.9412    6.5538   -0.6868 C   0  0  0  0  0
    6.6676    5.4553   -1.6918 C   0  0  0  0  0
    6.6203    7.8897   -1.0142 C   0  0  0  0  0
    6.8349    8.9069   -0.0791 C   0  0  0  0  0
    7.3548    8.6090    1.1791 C   0  0  0  0  0
    7.6543    7.2929    1.5147 C   0  0  0  0  0
    6.0988    8.0868   -2.2682 O   0  0  0  0  0
    5.6954    9.4063   -2.6096 C   0  0  0  0  0
    1.6948    3.9628    2.3785 H   0  0  0  0  0
    2.3424    5.2564    1.3558 H   0  0  0  0  0
    3.0604    4.9395    2.9473 H   0  0  0  0  0
    3.0743    3.0099    0.5723 H   0  0  0  0  0
    3.7926    2.6735    2.1484 H   0  0  0  0  0
    5.3246    4.5692    1.9216 H   0  0  0  0  0
    4.6492    5.0096    0.3527 H   0  0  0  0  0
    4.4379    3.2829   -1.2802 H   0  0  0  0  0
    5.0523    1.6772   -0.8638 H   0  0  0  0  0
    6.0744    3.1623   -2.9497 H   0  0  0  0  0
    7.0650    2.0367   -2.0032 H   0  0  0  0  0
    8.3029    4.0416   -1.7001 H   0  0  0  0  0
    7.8274    2.8618    0.3086 H   0  0  0  0  0
    8.8874    4.7746    0.9407 H   0  0  0  0  0
    7.5409    4.6768    2.0603 H   0  0  0  0  0
    5.5792    5.3853   -1.8119 H   0  0  0  0  0
    7.0685    5.7505   -2.6703 H   0  0  0  0  0
    6.6072    9.9444   -0.2977 H   0  0  0  0  0
    7.5234    9.4043    1.9003 H   0  0  0  0  0
    8.0581    7.0751    2.5014 H   0  0  0  0  0
    5.2810    9.3773   -3.6219 H   0  0  0  0  0
    6.5508   10.0895   -2.6207 H   0  0  0  0  0
    4.9079    9.7659   -1.9389 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
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 18 40  1  0  0  0
 18 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL11388

>  <PubChem CID>
10377224

>  <Formula>
C16H23NO

>  <Molecular Weight>
245.366000

>  <IUPAC Name>
(3aS,9aR)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN1CCC2C1CC3=C(C2)C(=CC=C3)OC

>  <Isomeric SMILES>
CCCN1CC[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C16H23NO/c1-3-8-17-9-7-13-10-14-12(11-15(13)17)5-4-6-16(14)18-2/h4-6,13,15H,3,7-11H2,1-2H3/t13-,15-/m1/s1

>  <InChI Key>
HDCVYYTWHHFQGS-UKRRQHHQSA-N

