
 CHEMBL197791

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.0693    2.2238   -4.1549 C   0  0  0  0  0
    5.8362    1.0649   -3.5363 C   0  0  0  0  0
    5.4139    0.8196   -2.1114 C   0  0  0  0  0
    4.3016    0.0324   -1.8298 C   0  0  0  0  0
    3.9182   -0.1338   -0.5039 C   0  0  0  0  0
    4.6490    0.4920    0.5010 C   0  0  0  0  0
    5.7546    1.2548    0.1454 C   0  0  0  0  0
    6.1393    1.4274   -1.1418 N   0  0  0  0  0
    6.5487    1.9320    1.1811 C   0  0  0  0  0
    7.8059    2.3634    0.9846 C   0  0  0  0  0
    8.6351    3.0810    2.0212 C   0  0  0  0  0
    9.8736    2.2348    2.4587 C   0  0  0  0  0
    9.4709    0.9207    3.1547 C   0  0  0  0  0
   10.6945    0.0967    3.5560 C   0  0  0  0  0
   11.6724    0.8949    4.4112 C   0  0  0  0  0
   12.0681    2.2092    3.7435 C   0  0  0  0  0
   10.8309    3.0409    3.3844 C   0  0  0  0  0
   11.2356    4.3942    2.7691 C   0  0  0  0  0
    9.9736    5.1694    2.4466 C   0  0  0  0  0
    9.1392    4.4045    1.4382 C   0  0  0  0  0
    8.1759    5.4794    0.9655 C   0  0  0  0  0
    9.0194    6.6532    0.9110 O   0  0  0  0  0
   10.1087    6.4830    1.7328 C   0  0  0  0  0
   10.9956    7.3042    1.8872 O   0  0  0  0  0
    6.9807    5.7719    1.8625 C   0  0  0  0  0
    5.3951    2.3862   -5.1871 H   0  0  0  0  0
    5.2350    3.1512   -3.5960 H   0  0  0  0  0
    3.9916    2.0278   -4.1669 H   0  0  0  0  0
    6.9102    1.2847   -3.5620 H   0  0  0  0  0
    5.6886    0.1552   -4.1299 H   0  0  0  0  0
    3.7379   -0.4410   -2.6272 H   0  0  0  0  0
    3.0552   -0.7446   -0.2553 H   0  0  0  0  0
    4.3608    0.3698    1.5393 H   0  0  0  0  0
    6.0667    2.0649    2.1445 H   0  0  0  0  0
    8.2775    2.1913    0.0160 H   0  0  0  0  0
    8.0244    3.2843    2.9113 H   0  0  0  0  0
   10.4361    1.9675    1.5509 H   0  0  0  0  0
    8.8725    1.1423    4.0474 H   0  0  0  0  0
    8.8452    0.3094    2.4952 H   0  0  0  0  0
   10.3718   -0.7957    4.1042 H   0  0  0  0  0
   11.2067   -0.2539    2.6514 H   0  0  0  0  0
   11.2150    1.1054    5.3859 H   0  0  0  0  0
   12.5689    0.2948    4.6038 H   0  0  0  0  0
   12.7180    2.7753    4.4211 H   0  0  0  0  0
   12.6541    1.9992    2.8399 H   0  0  0  0  0
   10.2930    3.2551    4.3200 H   0  0  0  0  0
   11.8542    4.9629    3.4736 H   0  0  0  0  0
   11.8449    4.2448    1.8687 H   0  0  0  0  0
    9.4173    5.3633    3.3727 H   0  0  0  0  0
    9.7839    4.1706    0.5731 H   0  0  0  0  0
    7.8273    5.2665   -0.0511 H   0  0  0  0  0
    7.2857    6.0602    2.8733 H   0  0  0  0  0
    6.3067    4.9145    1.9316 H   0  0  0  0  0
    6.4147    6.6205    1.4624 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL197791

>  <PubChem CID>
10246587

>  <Formula>
C22H29NO2

>  <Molecular Weight>
339.479000

>  <IUPAC Name>
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-ethylpyridin-2-yl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

>  <XlogP>
5.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=CC=CC(=N1)C=CC2C3CCCCC3CC4C2C(OC4=O)C

>  <Isomeric SMILES>
CCC1=CC=CC(=N1)/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@@H]4[C@H]2[C@H](OC4=O)C

>  <InChI Std. ID>
InChI=1S/C22H29NO2/c1-3-16-8-6-9-17(23-16)11-12-19-18-10-5-4-7-15(18)13-20-21(19)14(2)25-22(20)24/h6,8-9,11-12,14-15,18-21H,3-5,7,10,13H2,1-2H3/b12-11+/t14-,15+,18-,19+,20-,21+/m1/s1

>  <InChI Key>
BIPJMTJKFWKTPB-BLORVFSFSA-N

