
 CHEMBL26118

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.0772   -0.0717   -0.1279 C   0  0  0  0  0
    2.4881    0.0385    0.0006 O   0  0  0  0  0
    3.0273    1.2993    0.0378 C   0  0  0  0  0
    2.2752    2.4770    0.0372 C   0  0  0  0  0
    2.9096    3.7186    0.0619 C   0  0  0  0  0
    4.2989    3.7916    0.0899 C   0  0  0  0  0
    5.0740    2.6242    0.1100 C   0  0  0  0  0
    4.4390    1.3651    0.0779 C   0  0  0  0  0
    5.2601    0.0897    0.0914 C   0  0  0  0  0
    5.1399   -0.6874    1.4084 C   0  0  0  0  0
    6.5029   -1.3379    1.6226 C   0  0  0  0  0
    7.2783   -1.0275    0.4202 N   0  0  0  0  0
    6.7800    0.2629   -0.0818 C   0  0  0  0  0
    7.2813    1.5161    0.6474 C   0  0  0  0  0
    6.5766    2.7519    0.0983 C   0  0  0  0  0
    8.7138   -1.1557    0.6383 C   0  0  0  0  0
    9.4965   -1.0360   -0.6366 C   0  0  0  0  0
   10.6258   -0.3230   -0.7695 C   0  0  0  0  0
    0.8299   -1.1358   -0.1899 H   0  0  0  0  0
    0.7237    0.4048   -1.0483 H   0  0  0  0  0
    0.5691    0.3365    0.7516 H   0  0  0  0  0
    1.1913    2.4651    0.0150 H   0  0  0  0  0
    2.3184    4.6303    0.0541 H   0  0  0  0  0
    4.7781    4.7684    0.0963 H   0  0  0  0  0
    4.9091   -0.5518   -0.7306 H   0  0  0  0  0
    4.3472   -1.4404    1.3469 H   0  0  0  0  0
    4.9065   -0.0290    2.2538 H   0  0  0  0  0
    6.4059   -2.4209    1.7556 H   0  0  0  0  0
    6.9647   -0.9259    2.5291 H   0  0  0  0  0
    7.0122    0.3606   -1.1502 H   0  0  0  0  0
    8.3618    1.6397    0.5133 H   0  0  0  0  0
    7.1003    1.4428    1.7276 H   0  0  0  0  0
    6.8978    2.9340   -0.9345 H   0  0  0  0  0
    6.8810    3.6194    0.6959 H   0  0  0  0  0
    8.9154   -2.1611    1.0318 H   0  0  0  0  0
    9.0742   -0.4476    1.3947 H   0  0  0  0  0
    9.1138   -1.5853   -1.4925 H   0  0  0  0  0
   11.0534    0.2271    0.0617 H   0  0  0  0  0
   11.1481   -0.2883   -1.7203 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
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 12 16  1  0  0  0
 13 14  1  0  0  0
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 14 31  1  0  0  0
 14 32  1  0  0  0
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 18 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL26118

>  <PubChem CID>
10105844

>  <Formula>
C16H21NO

>  <Molecular Weight>
243.350000

>  <IUPAC Name>
(3aR,9bS)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=CC=CC2=C1C3CCN(C3CC2)CC=C

>  <Isomeric SMILES>
COC1=CC=CC2=C1[C@@H]3CCN([C@@H]3CC2)CC=C

>  <InChI Std. ID>
InChI=1S/C16H21NO/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13/h3-6,13-14H,1,7-11H2,2H3/t13-,14-/m1/s1

>  <InChI Key>
VRRJFCMGNMFNOE-ZIAGYGMSSA-N

