
 CHEMBL436130

 61 65  0  0  0  0  0  0  0  0999 V2000
    0.8518   -0.4917   -0.8040 C   0  0  0  0  0
    1.7716    0.6268   -0.3436 C   0  0  0  0  0
    3.2417    0.2347   -0.3481 C   0  0  0  0  0
    3.9503    1.5577   -0.6367 C   0  0  0  0  0
    4.4813    2.2645    0.6038 C   0  0  0  0  0
    5.3687    1.3593    1.4788 C   0  0  0  0  0
    6.8449    1.7811    1.4646 C   0  0  0  0  0
    7.6703    0.9154    2.4209 C   0  0  0  0  0
    7.4959   -0.5803    2.1592 C   0  0  0  0  0
    6.0229   -0.9931    2.1141 C   0  0  0  0  0
    5.2611   -0.1344    1.0944 C   0  0  0  0  0
    3.7911   -0.5588    0.8670 C   0  0  0  0  0
    2.9644   -0.4674    2.1330 C   0  0  0  0  0
    2.4609   -1.5465    2.7578 C   0  0  0  0  0
    1.6528   -1.5206    3.9879 C   0  0  0  0  0
    1.4149   -0.3263    4.5735 N   0  0  0  0  0
    0.6480   -0.3269    5.6979 C   0  0  0  0  0
    0.0706   -1.4572    6.2769 C   0  0  0  0  0
    0.3544   -2.6737    5.6445 C   0  0  0  0  0
    1.1529   -2.7119    4.5005 C   0  0  0  0  0
   -0.7752   -1.4089    7.4875 C   0  0  0  0  0
   -0.4445   -2.2453    8.5768 C   0  0  0  0  0
   -1.2187   -2.2847    9.7384 C   0  0  0  0  0
   -2.3401   -1.4751    9.8463 C   0  0  0  0  0
   -2.6873   -0.6322    8.7929 C   0  0  0  0  0
   -1.9273   -0.5989    7.6045 C   0  0  0  0  0
   -2.3904    0.3308    6.5125 C   0  0  0  0  0
    2.8856    2.3584   -1.3377 C   0  0  0  0  0
    3.0611    3.4243   -1.9041 O   0  0  0  0  0
    1.6824    1.7179   -1.2701 O   0  0  0  0  0
   -0.1844   -0.1390   -0.8418 H   0  0  0  0  0
    0.9027   -1.3559   -0.1354 H   0  0  0  0  0
    1.1041   -0.8174   -1.8193 H   0  0  0  0  0
    1.4300    1.0106    0.6231 H   0  0  0  0  0
    3.4201   -0.3907   -1.2375 H   0  0  0  0  0
    4.7672    1.3843   -1.3486 H   0  0  0  0  0
    5.0150    3.1781    0.3137 H   0  0  0  0  0
    3.6323    2.6110    1.2093 H   0  0  0  0  0
    5.0212    1.4870    2.5142 H   0  0  0  0  0
    6.9402    2.8321    1.7619 H   0  0  0  0  0
    7.2502    1.6968    0.4486 H   0  0  0  0  0
    7.3697    1.1350    3.4530 H   0  0  0  0  0
    8.7297    1.1821    2.3361 H   0  0  0  0  0
    8.0151   -1.1535    2.9356 H   0  0  0  0  0
    7.9720   -0.8363    1.2045 H   0  0  0  0  0
    5.5879   -0.8859    3.1148 H   0  0  0  0  0
    5.9525   -2.0525    1.8422 H   0  0  0  0  0
    5.7781   -0.2793    0.1324 H   0  0  0  0  0
    3.8031   -1.6144    0.5587 H   0  0  0  0  0
    2.7852    0.5193    2.5588 H   0  0  0  0  0
    2.6479   -2.5350    2.3467 H   0  0  0  0  0
    0.5106    0.6564    6.1379 H   0  0  0  0  0
   -0.0529   -3.6051    6.0343 H   0  0  0  0  0
    1.3614   -3.6624    4.0238 H   0  0  0  0  0
    0.4367   -2.8842    8.5258 H   0  0  0  0  0
   -0.9423   -2.9466   10.5540 H   0  0  0  0  0
   -2.9463   -1.4988   10.7479 H   0  0  0  0  0
   -3.5700   -0.0032    8.8976 H   0  0  0  0  0
   -2.2908   -0.1329    5.5261 H   0  0  0  0  0
   -1.8167    1.2624    6.5436 H   0  0  0  0  0
   -3.4499    0.5845    6.6308 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 30  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 35  1  0  0  0
  4 28  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL436130

>  <PubChem CID>
11567556

>  <Formula>
C27H31NO2

>  <Molecular Weight>
401.550000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C2C(CC3CCCCC3C2C=CC4=NC=C(C=C4)C5=CC=CC=C5C)C(=O)O1

>  <Isomeric SMILES>
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC=CC=C5C)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C27H31NO2/c1-17-7-3-5-9-22(17)20-11-12-21(28-16-20)13-14-24-23-10-6-4-8-19(23)15-25-26(24)18(2)30-27(25)29/h3,5,7,9,11-14,16,18-19,23-26H,4,6,8,10,15H2,1-2H3/b14-13+/t18-,19+,23-,24+,25-,26+/m1/s1

>  <InChI Key>
BQGPQWKNFRIWCM-OFOKSQAISA-N

