PC-Compounds ::= {
{
id {
id cid 5492231
},
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,
67,
68,
69,
70,
71,
72,
73,
74
},
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,
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
},
charge {
{
aid 11,
value 1
}
}
},
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,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
41,
42
},
aid2 {
17,
25,
22,
26,
22,
27,
18,
59,
19,
60,
25,
29,
20,
61,
21,
62,
23,
63,
24,
64,
30,
34,
35,
70,
40,
71,
41,
72,
42,
73,
43,
74,
18,
26,
44,
19,
45,
20,
46,
25,
47,
22,
23,
48,
49,
24,
50,
27,
51,
52,
53,
54,
28,
55,
56,
57,
58,
30,
31,
33,
32,
65,
34,
35,
37,
38,
36,
39,
40,
66,
42,
67,
41,
68,
40,
69,
43,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double
}
},
stereo {
tetrahedral {
center 17,
above 1,
top 18,
bottom 26,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 19,
bottom 17,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 18,
bottom 20,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 25,
bottom 19,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 22,
bottom 23,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 21,
bottom 3,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 21,
bottom 24,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 27,
bottom 23,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 6,
bottom 20,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 28,
bottom 24,
below 55,
parity counterclockwise,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 42526, 10, -4 },
{ 24709, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 42411, 10, -4 },
{ 42411, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 3335, 10, -3 },
{ 3335, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 63301, 10, -4 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 71962, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 3403, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 94651, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 42482, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 27993, 10, -4 },
{ 37193, 10, -4 },
{ 24733, 10, -4 },
{ 80622, 10, -4 },
{ 108681, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ -25, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -475, 10, -2 },
{ -575, 10, -2 },
{ -475, 10, -2 },
{ 325, 10, -2 },
{ 2154, 10, -4 },
{ 32742, 10, -4 },
{ 575, 10, -2 },
{ 275, 10, -2 },
{ 475, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 12153, 10, -4 },
{ 32847, 10, -4 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 17292, 10, -4 },
{ 27708, 10, -4 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ -94, 10, -2 },
{ -206, 10, -2 },
{ -94, 10, -2 },
{ 37, 10, -2 },
{ -487, 10, -2 },
{ -263, 10, -2 },
{ -506, 10, -2 },
{ -487, 10, -2 },
{ 56, 10, -2 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -263, 10, -2 },
{ -22131, 10, -4 },
{ -244, 10, -2 },
{ -32869, 10, -4 },
{ -306, 10, -2 },
{ -144, 10, -2 },
{ 87, 10, -2 },
{ -444, 10, -2 },
{ -606, 10, -2 },
{ -444, 10, -2 },
{ 63, 10, -2 },
{ 39046, 10, -4 },
{ 213, 10, -2 },
{ 456, 10, -2 },
{ 14171, 10, -4 },
{ -1008, 10, -4 },
{ 38942, 10, -4 },
{ 606, 10, -2 },
{ 306, 10, -2 },
{ 537, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
17,
18,
19,
20,
21,
22,
23,
24,
25,
27,
29,
29,
31,
32,
32,
33,
33,
34,
35,
36,
37,
38,
39,
41,
42
},
aid2 {
30,
34,
26,
4,
5,
7,
8,
2,
9,
10,
6,
28,
30,
31,
32,
34,
35,
37,
38,
36,
39,
40,
42,
41,
40,
43,
43
}
}
}
}
}
},
charge 1,
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 { 902, 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 "2021.05.07"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 6
},
{
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 '00000371E0783E000000000000000000000000000000000000003468
9102000000000091F400001A00000800000C14B09803320EC00006408802A05200020208002420
000088014688C81D373686351EA27963A5E0150FB987CAECFCCE20000108000840004000021000
108000000000000000'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 "(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(
3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-
2-yl]methoxy]-6-methyl-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 "(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-
(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]m
ethoxy]-6-methyloxane-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 "(2R,3R,4R,5R,6S)-2-[[(2
R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-tr
ihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-meth
yloxane-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 "(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(
3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy
]-6-methyloxane-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 "(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-bis(oxidanyl)
-2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-
2-yl]methoxy]-6-methyl-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 "(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-
(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-tetrahydro
pyran-2-yl]methoxy]-6-methyl-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/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-
20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30
)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,3
3)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PLKUTZNSKRWCCA-LTSKFBHWSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "611.16120990"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H31O16+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "611.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=C
C(=C(C(=C5)O)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)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)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 { 26, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "611.16120990"
}
},
count {
heavy-atom 43,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}