PC-Compounds ::= {
{
id {
id cid 70182839
},
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102
},
element {
o,
o,
o,
o,
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,
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,
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,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
45,
46,
46,
48,
48,
48,
49,
50,
50,
51,
52,
53,
53,
54,
55,
55,
56,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62
},
aid2 {
21,
29,
26,
30,
26,
31,
22,
78,
23,
79,
29,
33,
24,
80,
25,
81,
27,
82,
28,
83,
34,
38,
35,
39,
89,
44,
90,
45,
91,
47,
92,
49,
50,
52,
101,
51,
56,
102,
22,
30,
63,
23,
64,
24,
65,
29,
66,
26,
27,
67,
68,
28,
69,
31,
70,
71,
72,
73,
32,
74,
75,
76,
77,
34,
35,
37,
36,
38,
39,
41,
42,
40,
43,
44,
84,
45,
85,
46,
86,
44,
87,
47,
47,
88,
49,
51,
52,
55,
53,
54,
54,
57,
58,
59,
93,
56,
94,
57,
95,
60,
96,
61,
97,
62,
98,
62,
99,
100
},
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,
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,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 1,
top 22,
bottom 30,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 23,
bottom 21,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 22,
bottom 24,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 7,
top 29,
bottom 23,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 8,
top 26,
bottom 27,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 25,
bottom 3,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 25,
bottom 28,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 31,
bottom 27,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 1,
top 6,
bottom 24,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 3,
top 32,
bottom 28,
below 74,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102
},
conformers {
{
x {
{ 49343, 10, -4 },
{ 40682, 10, -4 },
{ 23362, 10, -4 },
{ 58003, 10, -4 },
{ 75324, 10, -4 },
{ 58003, 10, -4 },
{ 75324, 10, -4 },
{ 40682, 10, -4 },
{ 23362, 10, -4 },
{ 6042, 10, -4 },
{ 40682, 10, -4 },
{ 40682, 10, -4 },
{ 23199, 10, -4 },
{ 5381, 10, -4 },
{ 66663, 10, -4 },
{ 83984, 10, -4 },
{ 45013, 10, -4 },
{ 27529, 10, -4 },
{ 45013, 10, -4 },
{ 9711, 10, -4 },
{ 49343, 10, -4 },
{ 58003, 10, -4 },
{ 66663, 10, -4 },
{ 66663, 10, -4 },
{ 32022, 10, -4 },
{ 32022, 10, -4 },
{ 23362, 10, -4 },
{ 14702, 10, -4 },
{ 58003, 10, -4 },
{ 40682, 10, -4 },
{ 14702, 10, -4 },
{ 6042, 10, -4 },
{ 49343, 10, -4 },
{ 49343, 10, -4 },
{ 40682, 10, -4 },
{ 32022, 10, -4 },
{ 58003, 10, -4 },
{ 32022, 10, -4 },
{ 23083, 10, -4 },
{ 23083, 10, -4 },
{ 58003, 10, -4 },
{ 66663, 10, -4 },
{ 14022, 10, -4 },
{ 14022, 10, -4 },
{ 66663, 10, -4 },
{ 75324, 10, -4 },
{ 75324, 10, -4 },
{ 36352, 10, -4 },
{ 36352, 10, -4 },
{ 53673, 10, -4 },
{ 45013, 10, -4 },
{ 27413, 10, -4 },
{ 62333, 10, -4 },
{ 53673, 10, -4 },
{ 27413, 10, -4 },
{ 18352, 10, -4 },
{ 18352, 10, -4 },
{ 70993, 10, -4 },
{ 62333, 10, -4 },
{ 79654, 10, -4 },
{ 70993, 10, -4 },
{ 79654, 10, -4 },
{ 43973, 10, -4 },
{ 63372, 10, -4 },
{ 72033, 10, -4 },
{ 72033, 10, -4 },
{ 32022, 10, -4 },
{ 32022, 10, -4 },
{ 17993, 10, -4 },
{ 9332, 10, -4 },
{ 63372, 10, -4 },
{ 38562, 10, -4 },
{ 34577, 10, -4 },
{ 14702, 10, -4 },
{ 9142, 10, -4 },
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{ 2942, 10, -4 },
{ 63372, 10, -4 },
{ 80693, 10, -4 },
{ 75324, 10, -4 },
{ 46052, 10, -4 },
{ 17993, 10, -4 },
{ 672, 10, -4 },
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{ 52634, 10, -4 },
{ 66663, 10, -4 },
{ 8665, 10, -4 },
{ 80693, 10, -4 },
{ 17865, 10, -4 },
{ 0, 10, 0 },
{ 61294, 10, -4 },
{ 89353, 10, -4 },
{ 59042, 10, -4 },
{ 27485, 10, -4 },
{ 12995, 10, -4 },
{ 70993, 10, -4 },
{ 56964, 10, -4 },
{ 85023, 10, -4 },
{ 70993, 10, -4 },
{ 85023, 10, -4 },
{ 22196, 10, -4 },
{ 433, 10, -3 }
},
y {
{ 581, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 731, 10, -2 },
{ 631, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 931, 10, -2 },
{ 631, 10, -2 },
{ 62754, 10, -4 },
{ 93342, 10, -4 },
{ 1181, 10, -2 },
{ 1081, 10, -2 },
{ 162522, 10, -4 },
{ 192868, 10, -4 },
{ 192522, 10, -4 },
{ 162281, 10, -4 },
{ 481, 10, -2 },
{ 431, 10, -2 },
{ 481, 10, -2 },
{ 581, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 631, 10, -2 },
{ 431, 10, -2 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 781, 10, -2 },
{ 881, 10, -2 },
{ 731, 10, -2 },
{ 781, 10, -2 },
{ 931, 10, -2 },
{ 881, 10, -2 },
{ 72753, 10, -4 },
{ 93447, 10, -4 },
{ 1031, 10, -2 },
{ 881, 10, -2 },
{ 77892, 10, -4 },
{ 88308, 10, -4 },
{ 1081, 10, -2 },
{ 931, 10, -2 },
{ 1031, 10, -2 },
{ 177522, 10, -4 },
{ 167522, 10, -4 },
{ 167522, 10, -4 },
{ 182522, 10, -4 },
{ 182869, 10, -4 },
{ 162522, 10, -4 },
{ 177522, 10, -4 },
{ 162176, 10, -4 },
{ 167314, 10, -4 },
{ 177731, 10, -4 },
{ 167522, 10, -4 },
{ 152522, 10, -4 },
{ 162522, 10, -4 },
{ 147522, 10, -4 },
{ 152522, 10, -4 },
{ 512, 10, -2 },
{ 4, 10, 0 },
{ 512, 10, -2 },
{ 55, 10, -1 },
{ 119, 10, -2 },
{ 343, 10, -2 },
{ 1, 10, 0 },
{ 212, 10, -2 },
{ 662, 10, -2 },
{ 48926, 10, -4 },
{ 42023, 10, -4 },
{ 343, 10, -2 },
{ 38469, 10, -4 },
{ 362, 10, -2 },
{ 27731, 10, -4 },
{ 3, 10, 0 },
{ 462, 10, -2 },
{ 693, 10, -2 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 162, 10, -2 },
{ 99646, 10, -4 },
{ 1062, 10, -2 },
{ 819, 10, -2 },
{ 74771, 10, -4 },
{ 9, 10, 0 },
{ 59592, 10, -4 },
{ 90262, 10, -4 },
{ 1212, 10, -2 },
{ 105, 10, -1 },
{ 180622, 10, -4 },
{ 155976, 10, -4 },
{ 180851, 10, -4 },
{ 173722, 10, -4 },
{ 149422, 10, -4 },
{ 165622, 10, -4 },
{ 141322, 10, -4 },
{ 149422, 10, -4 },
{ 19603, 10, -3 },
{ 16536, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
17,
17,
21,
22,
23,
24,
25,
26,
27,
28,
29,
31,
33,
33,
35,
36,
36,
37,
37,
38,
39,
40,
41,
42,
43,
45,
46,
48,
48,
48,
49,
50,
51,
52,
53,
53,
55,
56,
58,
59,
60,
61
},
aid2 {
34,
38,
49,
50,
30,
4,
5,
7,
8,
2,
9,
10,
6,
32,
34,
35,
36,
38,
39,
41,
42,
40,
43,
44,
45,
46,
44,
47,
47,
49,
51,
52,
55,
54,
54,
57,
58,
59,
56,
57,
60,
61,
62,
62
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 141, 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 "2021.05.07"
},
value ival 20
},
{
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 12
},
{
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 7
},
{
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 '00000371F07C3E000000000000000000000000000000000000003468
C1820000000000815400001A00000800000C14B09803320E800006008802A05200020208002420
000888014688C81D373686351EA27961A5E0150FB907C8ECBCCE20000108000840004000021000
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 "5,7-dihydroxy-2-phenyl-chromen-4-one;2-(3,4-dihydroxypheny
l)-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-tetrahydropyran-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 "2021.05.07"
},
value sval "5,7-dihydroxy-2-phenyl-1-benzopyran-4-one;2-(3,4-dihydroxy
phenyl)-5,7-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6
S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-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 "2021.05.07"
},
value sval "5,7-dihydroxy-2-phenylchromen-4-one;2-(3,4-dihydroxyphenyl
)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-t
rihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihyd
roxy-6-methyloxan-2-yl]oxymethyl]oxan-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 "2021.05.07"
},
value sval "5,7-dihydroxy-2-phenylchromen-4-one;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]oxymethyl]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 "2021.05.07"
},
value sval "5,7-bis(oxidanyl)-2-phenyl-chromen-4-one;2-[3,4-bis(oxidan
yl)phenyl]-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidan
yl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chr
omen-4-one"
},
{
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 "5,7-dihydroxy-2-phenyl-chromone;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-tr
ihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chro
mone"
},
{
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.C15H10O4/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;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-
5-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;1-8,16-17H/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 "2021.05.07"
},
value sval "QYXWIXOSVIEDIK-ZAAWVBGYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "864.21129366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H40O20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "864.8"
},
{
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=C(OC4=CC(=CC(=C4C3=O)O)O)
C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.C1=
CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)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 { 332, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "864.21129366"
}
},
count {
heavy-atom 62,
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 2,
tautomers -1
}
}
}