
 CHEMBL418705

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.3806    0.0734    0.3858 C   0  0  0  0  0
    2.7879    0.2721    0.4012 O   0  0  0  0  0
    3.2546    1.5317    0.1236 C   0  0  0  0  0
    2.4398    2.6136   -0.2253 C   0  0  0  0  0
    3.0002    3.8586   -0.5048 C   0  0  0  0  0
    4.3781    4.0341   -0.4351 C   0  0  0  0  0
    5.2139    2.9687   -0.0733 C   0  0  0  0  0
    4.6556    1.7017    0.1978 C   0  0  0  0  0
    5.5487    0.5323    0.5712 C   0  0  0  0  0
    5.3961    0.0997    2.0343 C   0  0  0  0  0
    6.7694   -0.4143    2.4535 C   0  0  0  0  0
    7.6177   -0.3114    1.2643 N   0  0  0  0  0
    7.0634    0.7720    0.4343 C   0  0  0  0  0
    7.4340    2.2021    0.8466 C   0  0  0  0  0
    6.7030    3.1987   -0.0448 C   0  0  0  0  0
    9.0351   -0.2305    1.5984 C   0  0  0  0  0
    9.9074   -0.3425    0.3820 C   0  0  0  0  0
   10.8450    0.5475    0.0301 C   0  0  0  0  0
    1.1876   -0.9682    0.6601 H   0  0  0  0  0
    0.9711    0.2344   -0.6167 H   0  0  0  0  0
    0.8821    0.7085    1.1257 H   0  0  0  0  0
    1.3617    2.5195   -0.2959 H   0  0  0  0  0
    2.3605    4.6925   -0.7824 H   0  0  0  0  0
    4.8012    5.0095   -0.6655 H   0  0  0  0  0
    5.2903   -0.3177   -0.0781 H   0  0  0  0  0
    4.6311   -0.6773    2.1392 H   0  0  0  0  0
    5.1042    0.9399    2.6768 H   0  0  0  0  0
    6.7113   -1.4542    2.7924 H   0  0  0  0  0
    7.1454    0.1920    3.2866 H   0  0  0  0  0
    7.3586    0.6196   -0.6122 H   0  0  0  0  0
    8.5106    2.3749    0.7477 H   0  0  0  0  0
    7.1761    2.3882    1.8969 H   0  0  0  0  0
    7.0833    3.1285   -1.0716 H   0  0  0  0  0
    6.9177    4.2112    0.3178 H   0  0  0  0  0
    9.2933   -1.0788    2.2459 H   0  0  0  0  0
    9.2665    0.6742    2.1740 H   0  0  0  0  0
    9.7564   -1.2244   -0.2362 H   0  0  0  0  0
   11.0334    1.4400    0.6181 H   0  0  0  0  0
   11.4435    0.3987   -0.8635 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
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL418705

>  <PubChem CID>
44266613

>  <Formula>
C16H21NO

>  <Molecular Weight>
243.350000

>  <IUPAC Name>
(3aS)-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-/m0/s1

>  <InChI Key>
VRRJFCMGNMFNOE-KZUDCZAMSA-N

