PC-Compounds ::= {
{
id {
id cid 5280805
},
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
},
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
}
},
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,
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,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
41,
42,
42
},
aid2 {
17,
25,
22,
26,
22,
27,
18,
59,
19,
60,
25,
29,
20,
61,
21,
62,
23,
63,
24,
64,
30,
34,
31,
35,
70,
40,
71,
41,
72,
43,
73,
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,
34,
35,
37,
38,
36,
39,
40,
65,
41,
66,
42,
67,
40,
68,
43,
43,
69
},
order {
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,
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,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 43362, 10, -4 },
{ 78003, 10, -4 },
{ 95323, 10, -4 },
{ 78003, 10, -4 },
{ 95323, 10, -4 },
{ 60682, 10, -4 },
{ 43362, 10, -4 },
{ 26042, 10, -4 },
{ 60682, 10, -4 },
{ 60682, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 10, -4 },
{ 86663, 10, -4 },
{ 103984, 10, -4 },
{ 69343, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 86663, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 43362, 10, -4 },
{ 34702, 10, -4 },
{ 78003, 10, -4 },
{ 60682, 10, -4 },
{ 34702, 10, -4 },
{ 26042, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 78003, 10, -4 },
{ 52022, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 95323, 10, -4 },
{ 63973, 10, -4 },
{ 83372, 10, -4 },
{ 92033, 10, -4 },
{ 92033, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 37993, 10, -4 },
{ 29332, 10, -4 },
{ 83372, 10, -4 },
{ 58562, 10, -4 },
{ 54577, 10, -4 },
{ 34702, 10, -4 },
{ 29141, 10, -4 },
{ 20672, 10, -4 },
{ 22942, 10, -4 },
{ 83372, 10, -4 },
{ 100693, 10, -4 },
{ 95323, 10, -4 },
{ 66052, 10, -4 },
{ 37993, 10, -4 },
{ 20672, 10, -4 },
{ 43154, 10, -4 },
{ 72634, 10, -4 },
{ 86663, 10, -4 },
{ 28665, 10, -4 },
{ 100693, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 81294, 10, -4 },
{ 109353, 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 },
{ 25, 10, -2 },
{ 2154, 10, -4 },
{ 32742, 10, -4 },
{ 575, 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 },
{ 425, 10, -2 },
{ 275, 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 },
{ -56, 10, -2 },
{ -487, 10, -2 },
{ -263, 10, -2 },
{ -506, 10, -2 },
{ -394, 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 },
{ 39046, 10, -4 },
{ 456, 10, -2 },
{ 213, 10, -2 },
{ 14171, 10, -4 },
{ 294, 10, -2 },
{ -1008, 10, -4 },
{ 29662, 10, -4 },
{ 606, 10, -2 },
{ 444, 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,
41,
42,
40,
43,
43
}
}
}
}
}
},
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 { 102, 10, 1 }
},
{
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 10
},
{
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 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 "2021.10.14"
},
value binary '00000371E0783E000000000000000000000000000000000000003468
81020000000000814000001A00000800000C14B09803320E800006008802A05200020208002420
000888014688C81D373686351EA27961A5E0150FB907C8ECBCCE20000108000840004000021000
108000000000000000'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 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyra
n-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one"
},
{
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 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4S,5S,6R)
-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxym
ethyl]-2-oxanyl]oxy]-1-benzopyran-4-one"
},
{
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 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R<
/I>,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4
R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxa
n-2-yl]oxychromen-4-one"
},
{
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 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyme
thyl]oxan-2-yl]oxychromen-4-one"
},
{
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 "2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R
,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidan
yl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one"
},
{
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 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyra
n-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-
18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3
-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20
+,21-,22+,23+,26+,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IKGXIBQEEMLURG-NVPNHPEKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -13, 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 "610.15338487"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H30O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "610.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)
C5=CC(=C(C=C5)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@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H](
[C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)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 { 266, 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 "610.15338487"
}
},
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 162
}
}
}