44246735
  -OEChem-04242416512D

 47 50  0     1  0  0  0  0  0999 V2000
    2.6479    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    6.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    5.8031    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6897    6.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5133    5.8031    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3370    6.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8660    5.8031    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2392    6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    7.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    7.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.8520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5133    4.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    4.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    5.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    8.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    9.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    5.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    5.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    5.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    7.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    7.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    7.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    7.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    7.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    7.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    4.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    3.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    4.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    4.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    5.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    8.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    9.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 44  1  0  0  0  0
  4 25  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  6  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAWAEjBAAAAHgAACAAADzzhmAYyBoMABoCAAiBCADACCAAgIAAIiAAOiIgNNiKGsRuGeCOkwBGLuAew8PcPoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulfuric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulfuric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,12<I>b</I><I>S</I>)-3-methyl-2,4,4<I>a</I>,7,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulfuric acid

> <PUBCHEM_IUPAC_NAME>
(4R,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulfuric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulfuric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulfuric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO3.H2O4S/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t10?,11-,13?,16?,17+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
OOZBZVAQKFGLOL-YJXXVHSSSA-N

> <PUBCHEM_EXACT_MASS>
383.10387318

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO7S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23C4[C@H]1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.10387318

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  5
11  20  3
12  28  6
15  18  8
15  21  8
18  24  8
13  2  3
21  25  8
24  26  8
25  26  8
19  3  3

$$$$