
 CHEMBL2164300

 68 72  0  0  0  0  0  0  0  0999 V2000
   12.6626   -1.4865    3.9369 C   0  0  0  0  0
   13.2752   -0.3437    3.1417 C   0  0  0  0  0
   12.3148    0.8400    3.0319 C   0  0  0  0  0
   12.9400    2.0028    2.2557 C   0  0  0  0  0
   11.9578    3.1681    2.1294 C   0  0  0  0  0
   12.5794    4.3756    1.4249 C   0  0  0  0  0
   11.5925    5.5270    1.3450 C   0  0  0  0  0
   10.3812    5.3792    1.4632 O   0  0  0  0  0
   12.1846    6.7482    1.1156 N   0  0  0  0  0
   11.4124    7.9790    1.0166 C   0  0  0  0  0
   11.1865    8.3825   -0.4603 C   0  0  0  0  0
   12.3688    9.0777   -1.1895 C   0  0  0  0  0
   13.5613    9.3690   -0.2684 C   0  0  0  0  0
   14.6658   10.3751   -0.7723 C   0  0  0  0  0
   15.8859   10.4333    0.2444 C   0  0  0  0  0
   15.5311   10.1160    1.6840 C   0  0  0  0  0
   14.2065    9.8343    1.9957 C   0  0  0  0  0
   13.0609    9.9606    1.0592 C   0  0  0  0  0
   12.0068    9.1483    1.8355 C   0  0  0  0  0
   12.5345    8.7524    3.1429 O   0  0  0  0  0
   13.8302    9.1985    3.1532 C   0  0  0  0  0
   14.7605    8.9620    4.1381 C   0  0  0  0  0
   16.0873    9.3403    3.9209 C   0  0  0  0  0
   16.4795    9.8960    2.6850 C   0  0  0  0  0
   14.4197    8.3345    5.2958 O   0  0  0  0  0
   12.6402   11.4534    0.9540 C   0  0  0  0  0
   12.9485   12.1279   -0.3837 C   0  0  0  0  0
   14.2447   11.7805   -0.9418 N   0  0  0  0  0
   14.4697   12.2810   -2.3002 C   0  0  0  0  0
   14.3797   13.7788   -2.3907 C   0  0  0  0  0
   15.4342   14.6036   -2.4459 C   0  0  0  0  0
   14.1604    8.0497   -0.1208 O   0  0  0  0  0
   12.4289   -1.1719    4.9591 H   0  0  0  0  0
   13.3612   -2.3272    3.9923 H   0  0  0  0  0
   11.7398   -1.8420    3.4675 H   0  0  0  0  0
   13.5378   -0.7030    2.1399 H   0  0  0  0  0
   14.2051   -0.0265    3.6276 H   0  0  0  0  0
   12.0359    1.1798    4.0370 H   0  0  0  0  0
   11.3920    0.5178    2.5338 H   0  0  0  0  0
   13.2373    1.6639    1.2561 H   0  0  0  0  0
   13.8486    2.3385    2.7694 H   0  0  0  0  0
   11.6152    3.4690    3.1276 H   0  0  0  0  0
   11.0681    2.8349    1.5806 H   0  0  0  0  0
   12.8765    4.1107    0.4046 H   0  0  0  0  0
   13.4708    4.7062    1.9704 H   0  0  0  0  0
   13.1516    6.7882    0.8027 H   0  0  0  0  0
   10.4286    7.7619    1.4526 H   0  0  0  0  0
   10.3350    9.0758   -0.4889 H   0  0  0  0  0
   10.8763    7.5059   -1.0437 H   0  0  0  0  0
   11.9855    9.9711   -1.6853 H   0  0  0  0  0
   12.6947    8.4196   -2.0068 H   0  0  0  0  0
   15.0695    9.9801   -1.7148 H   0  0  0  0  0
   16.6144    9.6802   -0.0859 H   0  0  0  0  0
   16.4005   11.4016    0.1972 H   0  0  0  0  0
   11.1529    9.7941    2.0797 H   0  0  0  0  0
   16.8311    9.1530    4.6911 H   0  0  0  0  0
   17.5321   10.1038    2.5051 H   0  0  0  0  0
   13.4656    8.1397    5.2206 H   0  0  0  0  0
   11.5586   11.5637    1.1029 H   0  0  0  0  0
   13.1053   12.0419    1.7574 H   0  0  0  0  0
   12.1419   11.9127   -1.0922 H   0  0  0  0  0
   12.8983   13.2104   -0.2109 H   0  0  0  0  0
   13.7557   11.8336   -3.0031 H   0  0  0  0  0
   15.4696   11.9804   -2.6406 H   0  0  0  0  0
   13.3810   14.2073   -2.4277 H   0  0  0  0  0
   16.4523   14.2294   -2.4012 H   0  0  0  0  0
   15.2962   15.6785   -2.5102 H   0  0  0  0  0
   14.9761    8.1190    0.4072 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 28  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 26  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
 32 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2164300

>  <PubChem CID>
60195722

>  <Formula>
C26H36N2O4

>  <Molecular Weight>
440.584000

>  <IUPAC Name>
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]heptanamide

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCC(=O)NC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O

>  <Isomeric SMILES>
CCCCCCC(=O)N[C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC=C)O

>  <InChI Std. ID>
InChI=1S/C26H36N2O4/c1-3-5-6-7-8-21(30)27-18-11-12-26(31)20-16-17-9-10-19(29)23-22(17)25(26,24(18)32-23)13-15-28(20)14-4-2/h4,9-10,18,20,24,29,31H,2-3,5-8,11-16H2,1H3,(H,27,30)/t18-,20-,24+,25+,26-/m1/s1

>  <InChI Key>
DEIYKJORPVFGSX-HFXSLSFNSA-N

