
 DM3B6S

 58 63  0  0  0  0  0  0  0  0999 V2000
    0.3145   -0.1262   -1.1948 C   0  0  0  0  0
    1.0635    1.0438   -0.7348 N   0  0  0  0  0
    2.4767    0.6996   -0.5517 C   0  0  0  0  0
    3.3049    1.8387    0.0538 C   0  0  0  0  0
    2.5963    2.5105    1.2581 C   0  0  0  0  0
    1.3654    1.7123    1.6758 C   0  0  0  0  0
    0.4148    1.6788    0.4443 C   0  0  0  0  0
   -0.0653    3.1090    0.0145 C   0  0  0  0  0
    0.9690    4.1905    0.2006 C   0  0  0  0  0
    2.1568    3.8737    0.8403 C   0  0  0  0  0
    3.1002    4.8111    1.2040 C   0  0  0  0  0
    2.9182    6.1315    0.8517 C   0  0  0  0  0
    1.7555    6.4924    0.1563 C   0  0  0  0  0
    0.7716    5.5286   -0.1462 C   0  0  0  0  0
    3.8936    7.1098    1.0407 O   0  0  0  0  0
    4.4185    7.2192    2.3143 C   0  0  0  0  0
    3.9664    6.7818    3.3586 O   0  0  0  0  0
    5.7156    7.9232    2.1960 C   0  0  0  0  0
    6.7869    7.4819    2.9800 C   0  0  0  0  0
    8.0375    8.0870    2.8481 C   0  0  0  0  0
    8.2128    9.1400    1.9485 C   0  0  0  0  0
    7.1398    9.5949    1.1810 C   0  0  0  0  0
    5.8897    8.9875    1.3016 C   0  0  0  0  0
    4.1331    4.2496    1.9175 O   0  0  0  0  0
    3.5829    2.9526    2.3543 C   0  0  0  0  0
    3.0098    3.1003    3.7958 C   0  0  0  0  0
    1.7574    2.2529    4.0706 C   0  0  0  0  0
    0.7284    2.2693    2.9499 C   0  0  0  0  0
    4.0569    2.6711    4.6834 O   0  0  0  0  0
    3.9688    2.9968    6.2695 S   0  0  0  0  0
    3.9705    4.4212    6.4761 O   0  0  0  0  0
    2.9686    2.1282    6.8544 O   0  0  0  0  0
    5.3705    2.4118    6.8043 O   0  0  0  0  0
    0.2920   -0.9181   -0.4369 H   0  0  0  0  0
    0.7591   -0.5375   -2.1079 H   0  0  0  0  0
   -0.7168    0.1473   -1.4422 H   0  0  0  0  0
    2.9190    0.4344   -1.5202 H   0  0  0  0  0
    2.5804   -0.1901    0.0844 H   0  0  0  0  0
    4.2656    1.4097    0.3652 H   0  0  0  0  0
    3.5410    2.5651   -0.7360 H   0  0  0  0  0
    1.6643    0.6824    1.9186 H   0  0  0  0  0
   -0.4817    1.1087    0.7234 H   0  0  0  0  0
   -0.4100    3.1010   -1.0273 H   0  0  0  0  0
   -0.9331    3.3730    0.6326 H   0  0  0  0  0
    1.6022    7.5263   -0.1413 H   0  0  0  0  0
   -0.1412    5.8359   -0.6511 H   0  0  0  0  0
    6.6521    6.6559    3.6759 H   0  0  0  0  0
    8.8765    7.7336    3.4425 H   0  0  0  0  0
    9.1890    9.6078    1.8453 H   0  0  0  0  0
    7.2789   10.4184    0.4851 H   0  0  0  0  0
    5.0602    9.3463    0.6974 H   0  0  0  0  0
    4.4363    2.2636    2.3913 H   0  0  0  0  0
    2.7940    4.1556    4.0025 H   0  0  0  0  0
    2.0489    1.2166    4.2850 H   0  0  0  0  0
    1.2711    2.6192    4.9827 H   0  0  0  0  0
   -0.1288    1.6473    3.2334 H   0  0  0  0  0
    0.3431    3.2865    2.8213 H   0  0  0  0  0
    5.2331    1.4624    6.9946 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 24  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 51  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
DM3B6S

>  <PubChem CID>
21345767

>  <Formula>
C24H25NO7S

>  <Molecular Weight>
471.524000

>  <IUPAC Name>
[(4R,4aR,7S,7aR,12bS)-3-methyl-7-sulfooxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl] benzoate

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6=CC=CC=C6)OC3C(CC4)OS(=O)(=O)O

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC(=O)C6=CC=CC=C6)O[C@H]3[C@H](CC4)OS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C24H25NO7S/c1-25-12-11-24-16-8-10-19(32-33(27,28)29)22(24)31-21-18(9-7-15(20(21)24)13-17(16)25)30-23(26)14-5-3-2-4-6-14/h2-7,9,16-17,19,22H,8,10-13H2,1H3,(H,27,28,29)/t16-,17+,19-,22-,24-/m0/s1

>  <InChI Key>
YEYZQNSVGVDYOU-MJFIPZRTSA-N

