PC-Compounds ::= {
{
id {
id cid 440946
},
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,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34
},
aid2 {
17,
18,
17,
30,
21,
24,
21,
27,
22,
29,
19,
56,
20,
57,
23,
58,
25,
59,
26,
60,
28,
61,
29,
62,
31,
63,
32,
64,
33,
65,
34,
66,
19,
31,
20,
24,
35,
20,
36,
37,
23,
32,
25,
30,
38,
26,
39,
40,
41,
28,
42,
27,
43,
33,
44,
29,
45,
34,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
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 1,
top 2,
bottom 19,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 20,
bottom 24,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 20,
bottom 17,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 19,
bottom 18,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 23,
bottom 4,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 25,
bottom 30,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 26,
bottom 21,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 9,
top 28,
bottom 22,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 10,
top 23,
bottom 27,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 26,
bottom 33,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 25,
bottom 29,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 5,
top 12,
bottom 28,
below 34,
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 {
{ 50298, 10, -4 },
{ 48086, 10, -4 },
{ 63031, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 24608, 10, -4 },
{ 3133, 10, -3 },
{ 51308, 10, -4 },
{ 79787, 10, -4 },
{ 58031, 10, -4 },
{ 8651, 10, -3 },
{ 63031, 10, -4 },
{ 40398, 10, -4 },
{ 84732, 10, -4 },
{ 89732, 10, -4 },
{ 7072, 10, -3 },
{ 42208, 10, -4 },
{ 47208, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 68909, 10, -4 },
{ 63909, 10, -4 },
{ 60819, 10, -4 },
{ 53086, 10, -4 },
{ 73909, 10, -4 },
{ 63909, 10, -4 },
{ 73909, 10, -4 },
{ 76999, 10, -4 },
{ 68909, 10, -4 },
{ 58031, 10, -4 },
{ 3633, 10, -3 },
{ 74787, 10, -4 },
{ 79787, 10, -4 },
{ 74787, 10, -4 },
{ 53332, 10, -4 },
{ 33148, 10, -4 },
{ 31085, 10, -4 },
{ 57786, 10, -4 },
{ 56435, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 80033, 10, -4 },
{ 66724, 10, -4 },
{ 80033, 10, -4 },
{ 77969, 10, -4 },
{ 56322, 10, -4 },
{ 63604, 10, -4 },
{ 3119, 10, -3 },
{ 32024, 10, -4 },
{ 76496, 10, -4 },
{ 69214, 10, -4 },
{ 74214, 10, -4 },
{ 81496, 10, -4 },
{ 79094, 10, -4 },
{ 79927, 10, -4 },
{ 2, 10, 0 },
{ 33852, 10, -4 },
{ 46701, 10, -4 },
{ 85953, 10, -4 },
{ 60553, 10, -4 },
{ 91117, 10, -4 },
{ 56865, 10, -4 },
{ 36754, 10, -4 },
{ 88376, 10, -4 },
{ 93376, 10, -4 },
{ 74364, 10, -4 }
},
y {
{ -2427, 10, -4 },
{ 11541, 10, -4 },
{ -18983, 10, -4 },
{ -32951, 10, -4 },
{ 28096, 10, -4 },
{ 663, 10, -4 },
{ -20028, 10, -4 },
{ -29861, 10, -4 },
{ 10495, 10, -4 },
{ -50552, 10, -4 },
{ 31186, 10, -4 },
{ 42064, 10, -4 },
{ 20676, 10, -4 },
{ -20028, 10, -4 },
{ -49506, 10, -4 },
{ 512, 10, -2 },
{ 3451, 10, -4 },
{ -11938, 10, -4 },
{ -2427, 10, -4 },
{ -11938, 10, -4 },
{ -27073, 10, -4 },
{ 18586, 10, -4 },
{ -32951, 10, -4 },
{ -20028, 10, -4 },
{ 18586, 10, -4 },
{ -42461, 10, -4 },
{ -42461, 10, -4 },
{ 28096, 10, -4 },
{ 33974, 10, -4 },
{ 10495, 10, -4 },
{ 11541, 10, -4 },
{ -18983, 10, -4 },
{ -50552, 10, -4 },
{ 42064, 10, -4 },
{ -10968, 10, -4 },
{ 3696, 10, -4 },
{ -10968, 10, -4 },
{ 19556, 10, -4 },
{ -37335, 10, -4 },
{ -22746, 10, -4 },
{ -25988, 10, -4 },
{ 19556, 10, -4 },
{ -47986, 10, -4 },
{ -41492, 10, -4 },
{ 3422, 10, -3 },
{ 4536, 10, -4 },
{ 7778, 10, -4 },
{ 15008, 10, -4 },
{ 7081, 10, -4 },
{ -13023, 10, -4 },
{ -16265, 10, -4 },
{ -53269, 10, -4 },
{ -56511, 10, -4 },
{ 37604, 10, -4 },
{ 45531, 10, -4 },
{ -3486, 10, -4 },
{ -25692, 10, -4 },
{ -34009, 10, -4 },
{ 11144, 10, -4 },
{ -56216, 10, -4 },
{ 27038, 10, -4 },
{ 41416, 10, -4 },
{ 25692, 10, -4 },
{ -15012, 10, -4 },
{ -54522, 10, -4 },
{ 56216, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
17,
18,
19,
20,
21,
22,
23,
25,
26,
27,
28,
29
},
aid2 {
2,
24,
6,
7,
3,
30,
8,
9,
10,
33,
11,
12
}
}
}
}
}
},
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 { 684, 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 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 '00000371F0783E000000000000000000000000000001224480000000
00000000000000000000001A00000800000814A080020008000006000000000000000000000000
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,3S,4S,5R)-5-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihy
droxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-2-(h
ydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-2-(hydroxymethyl)tetrahydrofuran-
2,3,4-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,3S,4S,5R)-5-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihy
droxy-2,5-bis(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymet
hyl)-2-oxolanyl]oxymethyl]-2-(hydroxymethyl)oxolane-2,3,4-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,3S,4S,5R)-5-[[(2R,3
S,4S,5R)-5-[[(2R,3S,4S,5R)-3,
4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydr
oxymethyl)oxolan-2-yl]oxymethyl]-2-(hydroxymethyl)oxolane-2,3,4-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,3S,4S,5R)-5-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihy
droxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymet
hyl)oxolan-2-yl]oxymethyl]-2-(hydroxymethyl)oxolane-2,3,4-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)-5-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-2,5-bis(
hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-2-(hydroxymethyl)-3,4-b
is(oxidanyl)oxolan-2-yl]oxymethyl]-2-(hydroxymethyl)oxolane-2,3,4-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,3S,4S,5R)-5-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihy
droxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-2-methylol-
tetrahydrofuran-2-yl]oxymethyl]-2-methylol-tetrahydrofuran-2,3,4-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/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9
-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H
2/t7-,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 "ZFTFOHBYVDOAMH-XNOIKFDKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -6, 10, 0 }
},
{
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(O1)(CO)OCC2C(C(C(O2)(CO)OCC3C(C(C(O3)(CO)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 "2021.10.14"
},
value sval "C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C
@](O2)(CO)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)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 "2021.10.14"
},
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 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}