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 29 79  1  0  0  0  0
 29167  1  0  0  0  0
 30 80  1  0  0  0  0
 30168  1  0  0  0  0
 31 81  1  0  0  0  0
 31169  1  0  0  0  0
 83 32  1  1  0  0  0
 32170  1  0  0  0  0
 33 84  1  0  0  0  0
 33171  1  0  0  0  0
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 35173  1  0  0  0  0
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 66 67  1  0  0  0  0
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 67120  1  0  0  0  0
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 93176  1  0  0  0  0
 93177  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146672122

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
39

> <PUBCHEM_CACTVS_HBOND_DONOR>
25

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAGQGAIAAAAAAAAAAIFIAAATEBIAgAQnQAAHFgCXAAH6+a+QAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R)-5-acetamido-6-[(2R,3S,4S,5R)-2-[[(3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-4-yl]oxy-2-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3S,4S,5R)-2-[[(3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxymethyl]-3,5-dihydroxy-6-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-4-oxanyl]oxy]-2-(hydroxymethyl)-4-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-acetamido-2-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-acetamido-6-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-2-[[(3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-[(3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-[(1<I>R</I>,2<I>R</I>)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R)-5-acetamido-6-[(2R,3S,4S,5R)-2-[[(3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R)-5-acetamido-6-[(2R,3S,4S,5R)-2-[[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxymethyl]-6-[(2R,3S,4R,5R)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-[(3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R)-5-acetamido-6-[(2R,3S,4S,5R)-2-[[(3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-methylol-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-4-yl]oxy-2-methylol-4-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C51H85N3O39/c1-12(61)52-23-15(64)4-51(50(79)80,93-41(23)26(66)16(65)5-55)92-39-21(10-60)86-46(25(54-14(3)63)42(39)90-48-36(76)32(72)28(68)18(7-57)85-48)91-43-30(70)22(87-49(37(43)77)88-38-20(9-59)82-44(78)34(74)33(38)73)11-81-45-24(53-13(2)62)40(29(69)19(8-58)83-45)89-47-35(75)31(71)27(67)17(6-56)84-47/h15-49,55-60,64-78H,4-11H2,1-3H3,(H,52,61)(H,53,62)(H,54,63)(H,79,80)/t15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+,43-,44?,45?,46?,47?,48?,49?,51?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OZYBDJOSQUCUBU-YCSHOMLMSA-N

> <PUBCHEM_XLOGP3_AA>
-14.7

> <PUBCHEM_EXACT_MASS>
1363.47602

> <PUBCHEM_MOLECULAR_FORMULA>
C51H85N3O39

> <PUBCHEM_MOLECULAR_WEIGHT>
1364.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C)OC4C(C(OC(C4O)OC5C(OC(C(C5O)O)O)CO)COC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)NC(=O)C)O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H](OC([C@@H]([C@H]2OC3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)COC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)OC7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)CO)O

> <PUBCHEM_CACTVS_TPSA>
669

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1363.47602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
93

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
29

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
44  1  6
53  10  5
54  11  5
55  12  6
67  15  6
78  15  3
60  16  5
61  17  6
63  19  6
68  21  6
71  23  6
72  24  5
73  26  5
77  27  6
46  3  3
49  3  5
80  30  3
83  32  5
86  35  6
87  37  6
43  4  5
58  4  3
45  40  6
50  41  6
66  42  5
47  59  5
48  64  3
51  101  6
56  62  5
69  79  6
57  7  3
65  7  6
74  84  6
75  85  5
88  92  6
70  9  3

$$$$
