PC-Compounds ::= {
{
id {
id cid 439177
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
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59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45
},
aid2 {
23,
26,
22,
28,
26,
27,
28,
35,
29,
37,
24,
68,
32,
39,
25,
69,
37,
42,
30,
74,
31,
75,
33,
78,
34,
79,
36,
80,
38,
81,
39,
82,
40,
83,
41,
84,
43,
85,
44,
86,
45,
87,
23,
24,
46,
29,
47,
25,
48,
26,
49,
50,
30,
32,
51,
31,
52,
53,
54,
36,
55,
33,
56,
43,
57,
34,
58,
35,
59,
44,
60,
39,
61,
38,
62,
40,
63,
64,
41,
65,
42,
66,
45,
67,
70,
71,
72,
73,
76,
77
},
order {
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,
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,
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 2,
top 24,
bottom 23,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 22,
bottom 29,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 22,
bottom 25,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 8,
top 26,
bottom 24,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 25,
bottom 3,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 30,
bottom 32,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 4,
bottom 31,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 10,
top 27,
bottom 36,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 11,
top 28,
bottom 33,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 7,
top 27,
bottom 43,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 12,
top 34,
bottom 31,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 13,
top 33,
bottom 35,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 4,
top 34,
bottom 44,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 14,
top 39,
bottom 30,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 5,
top 9,
bottom 38,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 15,
top 37,
bottom 40,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 7,
top 36,
bottom 16,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 17,
top 41,
bottom 38,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 18,
top 40,
bottom 42,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 9,
top 41,
bottom 45,
below 67,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 63301, 10, -4 },
{ 68671, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 100021, 10, -4 },
{ 54641, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 85991, 10, -4 },
{ 45981, 10, -4 },
{ 108681, 10, -4 },
{ 5135, 10, -3 },
{ 6538, 10, -3 },
{ 7404, 10, -3 },
{ 80622, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 827, 10, -2 },
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{ 115957, 10, -4 },
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{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 4269, 10, -3 },
{ 54641, 10, -4 },
{ 77331, 10, -4 },
{ 6538, 10, -3 },
{ 100021, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 126002, 10, -4 },
{ 827, 10, -2 },
{ 2, 10, 0 }
},
y {
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{ 1, 10, 0 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ 5, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ 19, 10, -2 },
{ -112, 10, -2 },
{ 131, 10, -2 },
{ 112, 10, -2 },
{ -112, 10, -2 },
{ -169, 10, -2 },
{ 169, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -188, 10, -2 },
{ 281, 10, -2 },
{ -281, 10, -2 },
{ 412, 10, -2 },
{ 431, 10, -2 },
{ 319, 10, -2 },
{ -319, 10, -2 },
{ -188, 10, -2 },
{ -412, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ -412, 10, -2 },
{ -188, 10, -2 },
{ 231, 10, -2 },
{ 69, 10, -2 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ -231, 10, -2 },
{ 231, 10, -2 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ 462, 10, -2 },
{ 531, 10, -2 },
{ -462, 10, -2 },
{ -369, 10, -2 },
{ -531, 10, -2 },
{ -531, 10, -2 },
{ -369, 10, -2 },
{ -219, 10, -2 },
{ 531, 10, -2 },
{ -69, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
22,
23,
24,
25,
26,
27,
28,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
aid2 {
2,
29,
6,
8,
3,
3,
2,
10,
11,
43,
12,
13,
44,
14,
5,
15,
16,
17,
18,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 918, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 21
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 14
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
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 "2021.10.14"
},
value binary '00000371F0783E000000000000000000000000000000000000002448
91200000000000000000001A00000800000814B080030008000006000000000000000000000000
00000000000000111002000000224000050000070001C0600C0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R
,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(2
R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetr
ahydropyran-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 "2021.10.14"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[[(2
R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2R,3S,4R,
5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-2-oxanyl]methoxy]-6-(h
ydroxymethyl)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 "2021.10.14"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2
R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,
3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxa
n-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihyd
roxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-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 "2021.10.14"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R
,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,
6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydro
xymethyl)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 "2021.10.14"
},
value sval "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-6-
[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3-[(2R,3
R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidan
yl)oxan-2-yl]methoxy]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 "2021.10.14"
},
value sval "(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R
,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[(2R,3S,4
R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-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 "2021.10.14"
},
value sval "InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8
-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-2
1(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,1
7-,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 "2021.10.14"
},
value sval "BYSGBSNPRWKUQH-UJDJLXLFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -85, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "666.22185834"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H42O21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "666.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4
C(C(C(C(O4)CO)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 "2021.10.14"
},
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)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]
([C@H]([C@@H]([C@H](O4)CO)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 "2021.10.14"
},
value fval { 348, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "666.22185834"
}
},
count {
heavy-atom 45,
atom-chiral 20,
atom-chiral-def 20,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}