PC-Compounds ::= {
{
id {
id cid 91455
},
atoms {
aid {
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2,
3,
4,
5,
6,
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8,
9,
10,
11,
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13,
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84,
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86,
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element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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c,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
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9,
10,
10,
11,
11,
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12,
13,
13,
14,
14,
15,
15,
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18,
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19,
20,
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21,
22,
22,
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24,
25,
25,
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26,
27,
27,
27,
28,
28,
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31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45
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aid2 {
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25,
22,
26,
25,
27,
32,
33,
33,
34,
23,
71,
24,
73,
28,
74,
29,
75,
30,
76,
39,
40,
40,
44,
31,
77,
35,
78,
36,
79,
37,
80,
38,
83,
41,
84,
42,
85,
43,
86,
45,
87,
23,
31,
24,
46,
26,
47,
28,
48,
38,
49,
29,
34,
50,
30,
51,
30,
52,
53,
54,
55,
35,
39,
56,
36,
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60,
37,
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37,
61,
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63,
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65,
66,
41,
67,
42,
68,
43,
69,
44,
70,
45,
72,
81,
82
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
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single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 1,
top 23,
bottom 2,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 24,
bottom 22,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 7,
top 23,
bottom 26,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 3,
bottom 28,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 24,
bottom 38,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 29,
bottom 34,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 25,
bottom 30,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 27,
bottom 30,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 10,
top 29,
bottom 28,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 35,
bottom 39,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 36,
bottom 5,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 14,
top 32,
bottom 37,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 15,
top 33,
bottom 37,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 16,
top 35,
bottom 36,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 11,
top 12,
bottom 41,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 18,
top 40,
bottom 42,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 19,
top 43,
bottom 41,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 20,
top 42,
bottom 44,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 12,
top 43,
bottom 45,
below 72,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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10,
11,
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13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
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41,
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45,
46,
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48,
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50,
51,
52,
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55,
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59,
60,
61,
62,
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69,
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71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
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x {
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style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
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wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
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27,
28,
29,
30,
32,
33,
35,
36,
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40,
41,
42,
43,
44
},
aid2 {
1,
6,
7,
1,
38,
34,
8,
9,
10,
39,
5,
14,
15,
16,
11,
18,
19,
20,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 933, 10, 0 }
},
{
urn {
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release "2021.05.07"
},
value ival 21
},
{
urn {
label "Count",
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datatype uint,
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release "2021.05.07"
},
value ival 14
},
{
urn {
label "Count",
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datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F0783E000000000000000000000000000001200000002448
90000000000000000000001A00000800000814B080030008000006000000000000000000000000
00000000000000111002000000224000050000070001C0600C0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)
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-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyr
an-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)
-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-oxolanyl]oxy]-3,4,5-
trihydroxy-2-oxanyl]methoxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-(hydroxymeth
yl)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2
R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-d
ihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]metho
xy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)
-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-tr
ihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl
)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)
-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,
5-tris(oxidanyl)oxan-2-yl]methoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(h
ydroxymethyl)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)
-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-3,4,5-
trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl
]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-
8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)
13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13-,14+,15+,16+
,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UQZIYBXSHAGNOE-SWXGLOGKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -8, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "666.22185834"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H42O21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "666.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)
CO)O)O)CO)O)O)O)O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H
]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@
H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 348, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "666.22185834"
}
},
count {
heavy-atom 45,
atom-chiral 19,
atom-chiral-def 19,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}