
 CHEMBL656

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.2903    0.0023   -0.4488 C   0  0  0  0  0
    1.5289    0.7694   -0.3525 N   0  0  0  0  0
    1.7335    1.6049   -1.5423 C   0  0  0  0  0
    3.0579    2.3845   -1.4801 C   0  0  0  0  0
    3.2869    3.0432   -0.0900 C   0  0  0  0  0
    4.5452    3.8915    0.0335 C   0  0  0  0  0
    5.6894    2.8954   -0.1770 C   0  0  0  0  0
    6.6055    3.0751   -0.9762 O   0  0  0  0  0
    5.6627    1.6839    0.7720 C   0  0  0  0  0
    4.2735    1.0078    0.9111 C   0  0  0  0  0
    3.1306    2.0423    1.0496 C   0  0  0  0  0
    1.6578    1.5158    0.9232 C   0  0  0  0  0
    0.6126    2.7108    1.1071 C   0  0  0  0  0
    1.0500    4.0478    0.5446 C   0  0  0  0  0
    2.3289    4.1558    0.0453 C   0  0  0  0  0
    2.9385    5.3259   -0.3776 C   0  0  0  0  0
    2.2237    6.5028   -0.3924 C   0  0  0  0  0
    0.8920    6.4371    0.0694 C   0  0  0  0  0
    0.3148    5.2267    0.5480 C   0  0  0  0  0
    2.8757    7.6166   -0.8267 O   0  0  0  0  0
    2.1677    8.8461   -0.7608 C   0  0  0  0  0
    4.2737    5.0992   -0.6996 O   0  0  0  0  0
    3.3413    2.6369    2.3433 O   0  0  0  0  0
    0.1617   -0.6398    0.4294 H   0  0  0  0  0
    0.3255   -0.6643   -1.3177 H   0  0  0  0  0
   -0.5967    0.6355   -0.5481 H   0  0  0  0  0
    0.8963    2.2990   -1.6855 H   0  0  0  0  0
    1.7604    0.9697   -2.4366 H   0  0  0  0  0
    3.8760    1.6948   -1.7189 H   0  0  0  0  0
    3.0612    3.1314   -2.2852 H   0  0  0  0  0
    4.7209    4.2399    1.0661 H   0  0  0  0  0
    6.0029    2.0382    1.7521 H   0  0  0  0  0
    6.3894    0.9450    0.4171 H   0  0  0  0  0
    4.1212    0.3521    0.0474 H   0  0  0  0  0
    4.2961    0.3555    1.7930 H   0  0  0  0  0
    1.4841    0.8133    1.7497 H   0  0  0  0  0
   -0.3639    2.4431    0.6918 H   0  0  0  0  0
    0.4653    2.8488    2.1864 H   0  0  0  0  0
    0.2666    7.3255    0.0906 H   0  0  0  0  0
   -0.7061    5.2391    0.9238 H   0  0  0  0  0
    2.8364    9.6371   -1.1142 H   0  0  0  0  0
    1.8860    9.0849    0.2703 H   0  0  0  0  0
    1.2914    8.8324   -1.4165 H   0  0  0  0  0
    2.7301    3.3856    2.4632 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6 22  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL656

>  <PubChem CID>
9904960

>  <Formula>
C18H21NO4

>  <Molecular Weight>
315.369000

>  <IUPAC Name>
(4R,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4C(=O)CCC2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O

>  <InChI Std. ID>
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18?/m1/s1

>  <InChI Key>
BRUQQQPBMZOVGD-FPZPCWEFSA-N

