155903776
  -OEChem-04292400222D

123121  0     1  0  0  0  0  0999 V2000
   10.3982    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    7.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    5.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   16.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   15.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   14.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   14.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   14.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   16.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   14.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   12.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   16.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   16.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   13.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   17.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   11.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   12.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   10.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   17.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   10.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273   18.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   17.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   19.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594   15.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   13.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   17.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   14.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   13.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594   17.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   15.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5991   14.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4651   14.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1350   14.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4651   16.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0010   16.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3312   14.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8671   15.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1350   15.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0632   14.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0010   14.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9292   14.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0632   15.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7953   14.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7953   15.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2690   13.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4030   12.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4651   17.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   11.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0010   13.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   11.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1350   11.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1972   16.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   17.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0010   11.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273   17.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7953   17.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3933   17.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7953   18.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3933   16.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   16.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   14.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   14.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   14.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0021   16.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   16.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   14.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   16.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   16.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632   14.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   14.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4662   14.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632   16.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   14.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3322   15.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   13.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   13.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757   17.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6772   17.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   12.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   13.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890   12.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   11.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720   12.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   13.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0021   13.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   17.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   17.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5866   16.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9851   15.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   13.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   16.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   13.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1982   14.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1982   17.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   13.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   11.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131   11.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   13.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   13.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0643   18.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   18.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   18.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   10.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040   13.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   10.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341   17.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9303   17.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4058   18.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0073   19.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   10.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0643   19.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3982    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3982    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3982    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
155903776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
26

> <PUBCHEM_CACTVS_HBOND_DONOR>
22

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vgAHAAAAAAAAAAAAAAAAAAAAAAAkSJEgAAAAAAAAAAAAHgAQCAAACDzxgAcACABABgAIAAgQgAAAAAAAAAAAAIGAAAATEBYAgAAjQAAHMAAHAAH6fA1AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5,6-trihydroxy-hexanal;pentahydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-amino-4-[[(2S,3R,4R,5S,6R)-3-amino-5-[[(2S,3R,4R,5S,6R)-3-amino-5-[[(2S,3R,4R,5S,6R)-3-amino-5-[[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,5,6-trihydroxyhexanal;pentahydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-amino-4-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-amino-5-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-amino-5-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-amino-5-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal;pentahydrochloride

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal;pentahydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-azanyl-4-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(2S,3R,4R,5S,6R)-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-3,5,6-tris(oxidanyl)hexanal;pentahydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3,5,6-trihydroxy-hexanal;pentahydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H57N5O21.5ClH/c31-7(1-36)17(43)23(8(42)2-37)53-28-14(33)20(46)25(10(4-39)50-28)55-30-16(35)22(48)26(12(6-41)52-30)56-29-15(34)21(47)24(11(5-40)51-29)54-27-13(32)19(45)18(44)9(3-38)49-27;;;;;/h1,7-30,37-48H,2-6,31-35H2;5*1H/t7-,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30-;;;;;/m0...../s1

> <PUBCHEM_IUPAC_INCHIKEY>
CQDWTALLCUNVFU-MNZPGXLZSA-N

> <PUBCHEM_EXACT_MASS>
1005.235042

> <PUBCHEM_MOLECULAR_FORMULA>
C30H62Cl5N5O21

> <PUBCHEM_MOLECULAR_WEIGHT>
1006.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)OC4C(OC(C(C4O)N)OC(C(CO)O)C(C(C=O)N)O)CO)CO)CO)N)O)O)O.Cl.Cl.Cl.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)N)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)N)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)N)O)CO)CO)CO)N)O)O)O.Cl.Cl.Cl.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
464

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1003.237992

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
61

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
24

> <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>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
35  10  5
47  10  6
33  12  5
40  14  6
46  15  5
55  15  6
43  16  5
50  18  6
52  20  5
57  23  6
58  24  6
34  27  6
37  28  5
45  29  6
48  30  5
59  31  5
36  49  5
42  51  6
44  54  5
53  56  6
32  6  6
39  6  6
38  8  5
41  8  6

$$$$
