92043424
 OpenBabel05082101102D

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 86117  1  0  0  0  0
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 88119  1  0  0  0  0
 89120  1  0  0  0  0
 89121  1  0  0  0  0
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 90122  1  0  0  0  0
 91123  1  0  0  0  0
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 92124  1  0  0  0  0
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 97133  1  0  0  0  0
 98134  1  0  0  0  0
 98135  1  0  0  0  0
 98136  1  0  0  0  0
M  CHG  8  10   1  11   1  12   1  13   1  14   1  15   1  16   1  17   1
M  CHG  8  18   1  19   1  41  -1  44  -1  46  -1  49  -1  52  -1  55  -1
M  CHG  4  58  -1  61  -1  64  -1  67  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
92043424

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
3290

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
50

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PjB4AAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABAAIAACQCDIAAAAAAAAAAAFAAAARABYAAAQiAAAFIAAGAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
decasodium;3-methoxy-6-[2-(6-methoxy-4,5-disulfonatooxy-tetrahydropyran-3-yl)oxy-5-[5-(5-methoxy-3,4-disulfonatooxy-tetrahydropyran-2-yl)oxy-3,4-disulfonatooxy-tetrahydropyran-2-yl]oxy-4-sulfonatooxy-tetrahydropyran-3-yl]oxy-4,5-disulfonatooxy-tetrahydropyran-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
decasodium;3-methoxy-6-[[2-[(6-methoxy-4,5-disulfonatooxy-3-oxanyl)oxy]-5-[[5-[(5-methoxy-3,4-disulfonatooxy-2-oxanyl)oxy]-3,4-disulfonatooxy-2-oxanyl]oxy]-4-sulfonatooxy-3-oxanyl]oxy]-4,5-disulfonatooxy-2-oxanecarboxylate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
decasodium;3-methoxy-6-[2-(6-methoxy-4,5-disulfonatooxyoxan-3-yl)oxy-5-[5-(5-methoxy-3,4-disulfonatooxyoxan-2-yl)oxy-3,4-disulfonatooxyoxan-2-yl]oxy-4-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxyoxane-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
decasodium;3-methoxy-6-[2-(6-methoxy-4,5-disulfonatooxyoxan-3-yl)oxy-5-[5-(5-methoxy-3,4-disulfonatooxyoxan-2-yl)oxy-3,4-disulfonatooxyoxan-2-yl]oxy-4-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxyoxane-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
decasodium;3-methoxy-6-[2-(6-methoxy-4,5-disulfonatooxy-oxan-3-yl)oxy-5-[5-(5-methoxy-3,4-disulfonatooxy-oxan-2-yl)oxy-3,4-disulfonatooxy-oxan-2-yl]oxy-4-sulfonatooxy-oxan-3-yl]oxy-4,5-disulfonatooxy-oxane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
decasodium;3-methoxy-6-[2-(6-methoxy-4,5-disulfato-tetrahydropyran-3-yl)oxy-5-[5-(5-methoxy-3,4-disulfato-tetrahydropyran-2-yl)oxy-3,4-disulfato-tetrahydropyran-2-yl]oxy-4-sulfato-tetrahydropyran-3-yl]oxy-4,5-disulfato-tetrahydropyran-2-carboxylate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O50S9.10Na/c1-59-8-4-63-27(21(77-86(50,51)52)12(8)71-80(32,33)34)68-11-7-65-28(22(78-87(53,54)55)15(11)74-83(41,42)43)67-9-6-64-26(66-10-5-62-25(61-3)20(76-85(47,48)49)14(10)73-82(38,39)40)19(13(9)72-81(35,36)37)70-29-23(79-88(56,57)58)17(75-84(44,45)46)16(60-2)18(69-29)24(30)31;;;;;;;;;;/h8-23,25-29H,4-7H2,1-3H3,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;;;;;;;/q;10*+1/p-10

>  <PUBCHEM_IUPAC_INCHIKEY>
MSJQCBORNZDNDU-UHFFFAOYSA-D

>  <PUBCHEM_EXACT_MASS>
1703.689416

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H38Na10O50S9

>  <PUBCHEM_MOLECULAR_WEIGHT>
1705.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1COC(C(C1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC2COC(C(C2OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC3COC(C(C3OS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)[O-])OC)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC5COC(C(C5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1COC(C(C1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC2COC(C(C2OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC3COC(C(C3OS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)[O-])OC)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC5COC(C(C5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <PUBCHEM_CACTVS_TPSA>
824

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1703.689416

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
98

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
21

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
11

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
70  20  3
78  20  3
72  21  3
74  21  3
73  23  3
81  23  3
71  25  3
79  27  3
88  27  3
76  28  3
77  29  3
80  31  3
82  32  3
83  34  3
84  35  3
87  36  3
90  37  3
91  38  3
92  39  3
93  40  3
86  95  3

$$$$
