
 M3B6S

 56 61  0  0  0  0  0  0  0  0999 V2000
    0.3507   -0.1276   -1.1773 C   0  0  0  0  0
    1.0352    1.1172   -0.8248 N   0  0  0  0  0
    2.4850    0.9014   -0.7653 C   0  0  0  0  0
    3.2615    2.1303   -0.2719 C   0  0  0  0  0
    2.6246    2.7704    0.9864 C   0  0  0  0  0
    1.5090    1.8735    1.5448 C   0  0  0  0  0
    0.4508    1.7253    0.4042 C   0  0  0  0  0
   -0.1940    3.0887   -0.0068 C   0  0  0  0  0
    0.7506    4.2597    0.0490 C   0  0  0  0  0
    2.0087    4.0794    0.5995 C   0  0  0  0  0
    2.8389    5.1313    0.9167 C   0  0  0  0  0
    2.4874    6.4223    0.5732 C   0  0  0  0  0
    1.2695    6.6336   -0.0855 C   0  0  0  0  0
    0.3890    5.5587   -0.3159 C   0  0  0  0  0
    3.4023    7.4505    0.8385 O   0  0  0  0  0
    2.9418    8.6597    1.3316 C   0  0  0  0  0
    1.7895    8.9665    1.5966 O   0  0  0  0  0
    4.0979    9.5644    1.5713 C   0  0  0  0  0
    5.3474    9.3619    0.9697 C   0  0  0  0  0
    6.4065   10.2294    1.2481 C   0  0  0  0  0
    6.2233   11.2998    2.1234 C   0  0  0  0  0
    4.9789   11.5151    2.7141 C   0  0  0  0  0
    3.9162   10.6537    2.4349 C   0  0  0  0  0
    3.9491    4.7295    1.6111 O   0  0  0  0  0
    3.6767    3.3231    1.9768 C   0  0  0  0  0
    3.2561    3.2442    3.4764 C   0  0  0  0  0
    1.7983    2.9734    3.7505 C   0  0  0  0  0
    0.9864    2.3646    2.8722 C   0  0  0  0  0
    4.0768    2.3421    4.2276 O   0  0  0  0  0
    4.0457    0.7422    3.9518 S   0  0  0  0  0
    2.8500    0.1688    4.5241 O   0  0  0  0  0
    4.4304    0.4936    2.5806 O   0  0  0  0  0
    5.2889    0.2152    4.8254 O   0  0  0  0  0
    0.4642   -0.8902   -0.3978 H   0  0  0  0  0
    0.7422   -0.5342   -2.1162 H   0  0  0  0  0
   -0.7186    0.0520   -1.3336 H   0  0  0  0  0
    2.8575    0.6420   -1.7641 H   0  0  0  0  0
    2.7248    0.0457   -0.1194 H   0  0  0  0  0
    4.2844    1.7976   -0.0564 H   0  0  0  0  0
    3.3464    2.8536   -1.0940 H   0  0  0  0  0
    1.8972    0.8695    1.7611 H   0  0  0  0  0
   -0.3630    1.0881    0.7782 H   0  0  0  0  0
   -0.6415    3.0186   -1.0063 H   0  0  0  0  0
   -1.0146    3.2972    0.6923 H   0  0  0  0  0
    0.9710    7.6323   -0.3929 H   0  0  0  0  0
   -0.5820    5.7527   -0.7655 H   0  0  0  0  0
    5.5117    8.5357    0.2821 H   0  0  0  0  0
    7.3765   10.0682    0.7836 H   0  0  0  0  0
    7.0519   11.9686    2.3445 H   0  0  0  0  0
    4.8359   12.3512    3.3943 H   0  0  0  0  0
    2.9482   10.8287    2.9014 H   0  0  0  0  0
    4.6439    2.8260    1.8529 H   0  0  0  0  0
    3.4626    4.2280    3.9169 H   0  0  0  0  0
    1.4140    3.2658    4.7251 H   0  0  0  0  0
   -0.0443    2.1507    3.1440 H   0  0  0  0  0
    6.0212    0.0196    4.2066 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
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 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  2  0  0  0
 27 54  1  0  0  0
 28 55  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 56  1  0  0  0
M  END

>  <Chemical Name>
M3B6S

>  <PubChem CID>
12114744

>  <Formula>
C24H23NO7S

>  <Molecular Weight>
469.508000

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

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6=CC=CC=C6)OC3C(C=C4)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](C=C4)OS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C24H23NO7S/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/h2-10,16-17,19,22H,11-13H2,1H3,(H,27,28,29)/t16-,17+,19-,22-,24-/m0/s1

>  <InChI Key>
IQMPFHWIBSSPBS-MJFIPZRTSA-N

