
 CHEMBL10270

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.0728   -0.0519   -0.3477 C   0  0  0  0  0
    2.4846    0.0377   -0.2140 O   0  0  0  0  0
    3.0357    1.2888   -0.1028 C   0  0  0  0  0
    2.2979    2.4761   -0.0932 C   0  0  0  0  0
    2.9440    3.7074    0.0053 C   0  0  0  0  0
    4.3313    3.7620    0.0909 C   0  0  0  0  0
    5.0908    2.5843    0.1011 C   0  0  0  0  0
    4.4445    1.3344    0.0033 C   0  0  0  0  0
    5.2480    0.0469    0.0345 C   0  0  0  0  0
    5.0242   -0.7581    1.3215 C   0  0  0  0  0
    6.3624   -1.4161    1.6377 C   0  0  0  0  0
    7.2392   -1.0947    0.5086 N   0  0  0  0  0
    6.7776    0.1995   -0.0267 C   0  0  0  0  0
    7.2486    1.4462    0.7340 C   0  0  0  0  0
    6.5923    2.6925    0.1546 C   0  0  0  0  0
    8.6599   -1.1554    0.8387 C   0  0  0  0  0
    9.0922   -2.5526    1.1799 C   0  0  0  0  0
    9.6627   -2.9067    2.3409 C   0  0  0  0  0
    0.8143   -1.1101   -0.4535 H   0  0  0  0  0
    0.7250    0.4654   -1.2480 H   0  0  0  0  0
    0.5686    0.3257    0.5480 H   0  0  0  0  0
    1.2156    2.4790   -0.1631 H   0  0  0  0  0
    2.3637    4.6262    0.0084 H   0  0  0  0  0
    4.8208    4.7318    0.1531 H   0  0  0  0  0
    4.9449   -0.5689   -0.8255 H   0  0  0  0  0
    4.2386   -1.5086    1.1786 H   0  0  0  0  0
    4.7208   -0.1175    2.1590 H   0  0  0  0  0
    6.2428   -2.4991    1.7463 H   0  0  0  0  0
    6.7455   -1.0196    2.5859 H   0  0  0  0  0
    7.0942    0.2897   -1.0742 H   0  0  0  0  0
    8.3364    1.5581    0.6582 H   0  0  0  0  0
    7.0071    1.3689    1.8018 H   0  0  0  0  0
    6.9624    2.8707   -0.8628 H   0  0  0  0  0
    6.8844    3.5545    0.7666 H   0  0  0  0  0
    8.9131   -0.4708    1.6576 H   0  0  0  0  0
    9.2459   -0.8422   -0.0346 H   0  0  0  0  0
    8.9203   -3.3101    0.4194 H   0  0  0  0  0
    9.8469   -2.1828    3.1284 H   0  0  0  0  0
    9.9479   -3.9369    2.5277 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
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
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 18 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL10270

>  <PubChem CID>
44266664

>  <Formula>
C16H21NO

>  <Molecular Weight>
243.350000

>  <IUPAC Name>
(3aR)-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=C1C3CCN([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-ARLHGKGLSA-N

