16051935
 OpenBabel05082101102D

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    8.9666   10.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
16051935

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
576

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PABAAAAAAAAAAAAAAAAAASJAAAA8eMGCAAAWLEjBQAAAHgAACAAADzzhmAYyBoMABoCAAiBCADACCAAgIAAIiAAOiIgNNiKGsRuGeCOkwBGLuAew8PcPoAABAAAYQADQAAaAADSAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aR,7S,7aR,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,4aR,7S,7aR,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>,4<I>a</I><I>R</I>,7<I>S</I>,7<I>a</I><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,4aR,7S,7aR,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,4aR,7S,7aR,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,4aR,7S,7aR,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/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;/m00./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
USAHOPJHPJHUNS-IFCNUISUSA-N

>  <PUBCHEM_EXACT_MASS>
668.240367

>  <PUBCHEM_MOLECULAR_FORMULA>
C34H40N2O10S

>  <PUBCHEM_MOLECULAR_WEIGHT>
668.8

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.OS(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
189

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
668.240367

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
47

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  22  5
15  23  5
16  48  5
17  49  5
18  50  6
19  51  6
20  52  5
21  53  5
24  30  8
24  36  8
25  31  8
25  37  8
30  42  8
31  43  8
36  44  8
37  45  8
32  4  6
42  46  8
43  47  8
44  46  8
45  47  8
33  5  6

$$$$
