PC-Compounds ::= {
{
id {
id cid 10542
},
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,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34
},
aid2 {
17,
20,
17,
21,
20,
23,
27,
28,
18,
54,
28,
33,
19,
55,
22,
56,
24,
58,
25,
57,
26,
61,
29,
62,
30,
63,
31,
65,
32,
64,
34,
66,
18,
26,
19,
35,
21,
36,
22,
37,
31,
38,
24,
39,
25,
27,
40,
25,
41,
42,
43,
44,
45,
46,
29,
47,
30,
48,
32,
49,
50,
51,
33,
52,
34,
53,
59,
60
},
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 18,
bottom 2,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 19,
bottom 17,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 18,
bottom 21,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 3,
bottom 22,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 19,
bottom 31,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 20,
bottom 24,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 25,
bottom 27,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 25,
bottom 22,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 10,
top 24,
bottom 23,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 6,
bottom 29,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 12,
top 28,
bottom 30,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 13,
top 32,
bottom 29,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 15,
top 33,
bottom 30,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 6,
top 32,
bottom 34,
below 53,
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 {
{ 77331, 10, -4 },
{ 63671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 64058, 10, -4 },
{ 4269, 10, -3 },
{ 44184, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 74023, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 36947, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 61979, 10, -4 },
{ 52844, 10, -4 },
{ 77331, 10, -4 },
{ 53889, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 76102, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 46458, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 67968, 10, -4 },
{ 53168, 10, -4 },
{ 71962, 10, -4 },
{ 55494, 10, -4 },
{ 85991, 10, -4 },
{ 63301, 10, -4 },
{ 9136, 10, -3 },
{ 827, 10, -2 },
{ 79388, 10, -4 },
{ 81851, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 43547, 10, -4 },
{ 51343, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 59451, 10, -4 },
{ 44184, 10, -4 },
{ 100021, 10, -4 },
{ 827, 10, -2 },
{ 94651, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 7863, 10, -3 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3234, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 23369, 10, -4 },
{ 19709, 10, -4 },
{ 8369, 10, -4 },
{ -16631, 10, -4 },
{ 45582, 10, -4 },
{ -16631, 10, -4 },
{ 36733, 10, -4 },
{ 13369, 10, -4 },
{ -6631, 10, -4 },
{ -16631, 10, -4 },
{ 44842, 10, -4 },
{ -36631, 10, -4 },
{ -46631, 10, -4 },
{ 18187, 10, -4 },
{ -36631, 10, -4 },
{ -6631, 10, -4 },
{ 28369, 10, -4 },
{ 35801, 10, -4 },
{ 31733, 10, -4 },
{ 13369, 10, -4 },
{ 21788, 10, -4 },
{ 8369, 10, -4 },
{ -1631, 10, -4 },
{ -1631, 10, -4 },
{ -6631, 10, -4 },
{ 3506, 10, -3 },
{ -6631, 10, -4 },
{ -21631, 10, -4 },
{ -31631, 10, -4 },
{ -36631, 10, -4 },
{ 15097, 10, -4 },
{ -31631, 10, -4 },
{ -21631, 10, -4 },
{ -16631, 10, -4 },
{ 37405, 10, -4 },
{ 37925, 10, -4 },
{ 16469, 10, -4 },
{ 15799, 10, -4 },
{ 14569, 10, -4 },
{ 1469, 10, -4 },
{ 1469, 10, -4 },
{ -9731, 10, -4 },
{ 29803, 10, -4 },
{ 37383, 10, -4 },
{ -805, 10, -4 },
{ -7707, 10, -4 },
{ -15431, 10, -4 },
{ -37831, 10, -4 },
{ -39731, 10, -4 },
{ 9623, 10, -4 },
{ 1128, 10, -3 },
{ -37831, 10, -4 },
{ -15431, 10, -4 },
{ 49731, 10, -4 },
{ 42933, 10, -4 },
{ 10269, 10, -4 },
{ -19731, 10, -4 },
{ -12831, 10, -4 },
{ -15554, 10, -4 },
{ -22457, 10, -4 },
{ 48991, 10, -4 },
{ -33531, 10, -4 },
{ -49731, 10, -4 },
{ -33531, 10, -4 },
{ 14038, 10, -4 },
{ -3531, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wavy,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
17,
18,
19,
20,
21,
22,
23,
24,
25,
28,
29,
30,
32,
33
},
aid2 {
1,
5,
7,
1,
31,
8,
27,
9,
10,
4,
12,
13,
15,
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 "(3R,4S,5R,6R)-2-[[(2R,3S,4S,5R)-6-[(2S,3S,4S,5R)-3,4-dihyd
roxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydr
opyran-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 "(3R,4S,5R,6R)-2-[[(2R,3S,4S,5R)-6-[[(2S,3S,4S,5R)-3,4-dihy
droxy-2,5-bis(hydroxymethyl)-2-oxolanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy
]-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 "(3R,4S,5R,6R)-2-[[(2R,3
S,4S,5R)-6-[(2S,3S,4S,5R)-3,4
-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]met
hoxy]-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 "(3R,4S,5R,6R)-2-[[(2R,3S,4S,5R)-6-[(2S,3S,4S,5R)-3,4-dihyd
roxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-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 "2021.10.14"
},
value sval "(3R,4S,5R,6R)-2-[[(2R,3S,4S,5R)-6-[(2S,3S,4S,5R)-2,5-bis(h
ydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]m
ethoxy]-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 "(3R,4S,5R,6R)-2-[[(2R,3S,4S,5R)-6-[(2S,3S,4S,5R)-3,4-dihyd
roxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-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 "2021.10.14"
},
value sval "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7
-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4
H2/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 "MUPFEKGTMRGPLJ-BQCSWRFHSA-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)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)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(O1)OC[C@@H]2[C@H]([C@@H]([C
@H](C(O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)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 { 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 12,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}