PC-Compounds ::= {
{
id {
id cid 92817
},
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,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
element {
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,
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,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34
},
aid2 {
18,
20,
17,
21,
18,
22,
21,
31,
22,
32,
19,
52,
23,
57,
24,
58,
25,
59,
26,
60,
27,
61,
28,
62,
29,
63,
30,
64,
33,
65,
34,
66,
18,
19,
35,
23,
20,
36,
28,
37,
24,
38,
25,
39,
40,
41,
26,
42,
27,
43,
29,
44,
30,
45,
46,
47,
31,
48,
32,
49,
33,
50,
34,
51,
53,
54,
55,
56
},
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
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 19,
bottom 18,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 3,
bottom 17,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 17,
bottom 20,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 19,
bottom 28,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 4,
bottom 24,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 5,
bottom 25,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 8,
top 21,
bottom 26,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 9,
top 22,
bottom 27,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 10,
top 29,
bottom 24,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 11,
top 30,
bottom 25,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 13,
top 26,
bottom 31,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 14,
top 27,
bottom 32,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 29,
bottom 33,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 30,
bottom 34,
below 51,
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
},
conformers {
{
x {
{ 58671, 10, -4 },
{ 81271, 10, -4 },
{ 68671, 10, -4 },
{ 75919, 10, -4 },
{ 5135, 10, -3 },
{ 63671, 10, -4 },
{ 85613, 10, -4 },
{ 100292, 10, -4 },
{ 68671, 10, -4 },
{ 104451, 10, -4 },
{ 5135, 10, -3 },
{ 43991, 10, -4 },
{ 89588, 10, -4 },
{ 3403, 10, -3 },
{ 72646, 10, -4 },
{ 25369, 10, -4 },
{ 71761, 10, -4 },
{ 68671, 10, -4 },
{ 63671, 10, -4 },
{ 5558, 10, -3 },
{ 83351, 10, -4 },
{ 6001, 10, -3 },
{ 78181, 10, -4 },
{ 92861, 10, -4 },
{ 6001, 10, -3 },
{ 9494, 10, -3 },
{ 5135, 10, -3 },
{ 4607, 10, -3 },
{ 87509, 10, -4 },
{ 4269, 10, -3 },
{ 77998, 10, -4 },
{ 4269, 10, -3 },
{ 70567, 10, -4 },
{ 3403, 10, -3 },
{ 72731, 10, -4 },
{ 69195, 10, -4 },
{ 51196, 10, -4 },
{ 77454, 10, -4 },
{ 6001, 10, -3 },
{ 7527, 10, -3 },
{ 83067, 10, -4 },
{ 91572, 10, -4 },
{ 6001, 10, -3 },
{ 99548, 10, -4 },
{ 45981, 10, -4 },
{ 39874, 10, -4 },
{ 45207, 10, -4 },
{ 93405, 10, -4 },
{ 4269, 10, -3 },
{ 72102, 10, -4 },
{ 4269, 10, -3 },
{ 58301, 10, -4 },
{ 64818, 10, -4 },
{ 67281, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 91509, 10, -4 },
{ 106189, 10, -4 },
{ 68671, 10, -4 },
{ 10574, 10, -3 },
{ 45981, 10, -4 },
{ 38094, 10, -4 },
{ 95484, 10, -4 },
{ 3403, 10, -3 },
{ 68038, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -8188, 10, -4 },
{ 4413, 10, -4 },
{ -18188, 10, -4 },
{ 20885, 10, -4 },
{ -18188, 10, -4 },
{ 172, 10, -2 },
{ -4587, 10, -4 },
{ 10593, 10, -4 },
{ -38188, 10, -4 },
{ 30156, 10, -4 },
{ -48188, 10, -4 },
{ 14194, 10, -4 },
{ 43538, 10, -4 },
{ -38188, 10, -4 },
{ 4714, 10, -3 },
{ -23188, 10, -4 },
{ 1322, 10, -4 },
{ -8188, 10, -4 },
{ 72, 10, -2 },
{ 1322, 10, -4 },
{ 14194, 10, -4 },
{ -23188, 10, -4 },
{ -11278, 10, -4 },
{ 17284, 10, -4 },
{ -33188, 10, -4 },
{ 27066, 10, -4 },
{ -38188, 10, -4 },
{ 4413, 10, -4 },
{ 33757, 10, -4 },
{ -33188, 10, -4 },
{ 30667, 10, -4 },
{ -23188, 10, -4 },
{ 37358, 10, -4 },
{ -18188, 10, -4 },
{ 7446, 10, -4 },
{ 10015, 10, -4 },
{ -3062, 10, -4 },
{ 12278, 10, -4 },
{ -16988, 10, -4 },
{ -16753, 10, -4 },
{ -15096, 10, -4 },
{ 1122, 10, -3 },
{ -39388, 10, -4 },
{ 22917, 10, -4 },
{ -41288, 10, -4 },
{ 4196, 10, -4 },
{ -1727, 10, -4 },
{ 35673, 10, -4 },
{ -39388, 10, -4 },
{ 28751, 10, -4 },
{ -16988, 10, -4 },
{ 203, 10, -2 },
{ 39681, 10, -4 },
{ 321, 10, -2 },
{ -13439, 10, -4 },
{ -13439, 10, -4 },
{ -6503, 10, -4 },
{ 12509, 10, -4 },
{ -44388, 10, -4 },
{ 3622, 10, -3 },
{ -51288, 10, -4 },
{ 1611, 10, -3 },
{ 45454, 10, -4 },
{ -44388, 10, -4 },
{ 51288, 10, -4 },
{ -20088, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
17,
18,
19,
20,
21,
22,
24,
25,
26,
27,
29,
30,
31,
32
},
aid2 {
2,
3,
6,
28,
2,
3,
8,
9,
10,
11,
13,
14,
33,
34
}
}
}
}
}
},
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 { 655, 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 16
},
{
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 11
},
{
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 8
},
{
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 '00000371F0783E000000000000000000000000000001200000002448
00000000000000000000001A00000800000814B080030008000006000000000000000000000000
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 "(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydrox
ymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran
-2-yl]oxy-tetrahydrofuran-3-yl]oxy-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 "(2R,3R,4S,5S,6R)-2-[[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydro
xymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy
]-3-oxolanyl]oxy]-6-(hydroxymethyl)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 "(2R,3R,4S,5S,6R)-2-[(2<
I>S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2<
I>R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyme
thyl)oxan-2-yl]oxyoxolan-3-yl]oxy-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 "(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydrox
ymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyox
olan-3-yl]oxy-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 "2021.10.14"
},
value sval "(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2
-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxida
nyl-oxolan-3-yl]oxy-6-(hydroxymethyl)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 "(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-dimethylol
-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetr
ahydrofuran-3-yl]oxy-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/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-
10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-
4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QWIZNVHXZXRPDR-WSCXOGSTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -58, 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 "504.16903493"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H32O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "504.4"
},
{
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)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)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)O[C@H]2[C@@H]([C@H](O
[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)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 { 269, 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 "504.16903493"
}
},
count {
heavy-atom 34,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}