PC-Compounds ::= {
{
id {
id cid 169853
},
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
},
element {
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,
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
}
},
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,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
39,
40,
41,
41,
42,
43,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
51,
51,
52,
52,
53,
54,
54,
55,
55,
56,
56,
58,
59,
59,
61,
62,
62
},
aid2 {
23,
24,
28,
37,
20,
75,
30,
38,
26,
77,
31,
82,
32,
83,
36,
86,
39,
87,
42,
91,
43,
92,
50,
95,
53,
96,
57,
97,
58,
98,
60,
99,
61,
100,
63,
101,
20,
22,
27,
64,
23,
65,
25,
26,
29,
66,
24,
31,
34,
67,
25,
32,
28,
68,
30,
39,
41,
69,
37,
42,
33,
40,
40,
35,
43,
45,
47,
36,
70,
71,
38,
72,
46,
48,
73,
44,
74,
51,
52,
49,
44,
76,
53,
78,
50,
79,
54,
80,
55,
56,
50,
81,
58,
84,
59,
85,
57,
57,
88,
61,
89,
62,
90,
60,
60,
93,
63,
63,
94
},
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,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 20,
top 27,
bottom 22,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 23,
bottom 19,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 25,
top 29,
bottom 26,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 20,
bottom 34,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 5,
top 28,
bottom 21,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 26,
bottom 41,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 8,
top 38,
bottom 35,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 4,
top 36,
bottom 48,
below 73,
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,
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
},
conformers {
{
x {
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{ 72583, 10, -4 },
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{ 1121, 10, -2 },
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{ 8437, 10, -3 },
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{ 144083, 10, -4 },
{ 39125, 10, -4 },
{ 2, 10, 0 },
{ 3672, 10, -3 },
{ 33955, 10, -4 }
},
y {
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{ 26108, 10, -4 },
{ -13029, 10, -4 },
{ 208, 10, -2 },
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{ 6017, 10, -4 },
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{ -3983, 10, -4 },
{ -9329, 10, -4 },
{ -20616, 10, -4 },
{ 20414, 10, -4 },
{ -30052, 10, -4 },
{ -26351, 10, -4 },
{ 28075, 10, -4 },
{ 11364, 10, -4 },
{ -4191, 10, -4 },
{ 37472, 10, -4 },
{ -8983, 10, -4 },
{ 45553, 10, -4 },
{ 43824, 10, -4 },
{ -35786, 10, -4 },
{ 34036, 10, -4 },
{ 22151, 10, -4 },
{ 6226, 10, -4 },
{ -31902, 10, -4 },
{ -24266, 10, -4 },
{ 39208, 10, -4 },
{ 31548, 10, -4 },
{ -18983, 10, -4 },
{ -43792, 10, -4 },
{ -3983, 10, -4 },
{ 32261, 10, -4 },
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{ -41943, 10, -4 },
{ -41338, 10, -4 },
{ -24316, 10, -4 },
{ -23983, 10, -4 },
{ -8983, 10, -4 },
{ 39897, 10, -4 },
{ 22852, 10, -4 },
{ -18983, 10, -4 },
{ -43188, 10, -4 },
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{ 38122, 10, -4 },
{ 21077, 10, -4 },
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{ 2917, 10, -4 },
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{ -46041, 10, -4 },
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{ 57327, 10, -4 },
{ 22716, 10, -4 },
{ -5883, 10, -4 },
{ 45731, 10, -4 },
{ 18118, 10, -4 },
{ -19648, 10, -4 },
{ 49682, 10, -4 },
{ -21463, 10, -4 },
{ 15243, 10, -4 },
{ -55396, 10, -4 },
{ -37083, 10, -4 },
{ -20883, 10, -4 },
{ -57327, 10, -4 },
{ -43302, 10, -4 },
{ 44658, 10, -4 },
{ 21104, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
20,
21,
22,
22,
23,
24,
25,
26,
27,
27,
28,
29,
29,
30,
31,
32,
33,
34,
34,
36,
37,
38,
39,
41,
41,
42,
43,
45,
46,
47,
48,
48,
49,
51,
52,
53,
54,
55,
56,
58,
59,
61,
62
},
aid2 {
64,
3,
66,
24,
31,
34,
25,
32,
5,
30,
39,
41,
37,
42,
33,
40,
40,
43,
45,
47,
8,
46,
48,
44,
51,
52,
49,
44,
53,
50,
54,
55,
56,
50,
58,
59,
57,
57,
61,
62,
60,
60,
63,
63
}
}
}
}
}
},
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 { 155, 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 18
},
{
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 15
},
{
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 5
},
{
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 '00000371F07C3E000000000000000000000000000000000000003468
D1830000000000915400001A00000800000D14A098023006800006008002204200000208002020
000888000688880D372286311A827821A5C0150BB807C0E0FC0EA0000308000840004000061000
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 "(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihyd
roxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxypheny
l)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-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,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihyd
roxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2
-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-
dihydro-2H-1-benzopyran-3,5,7-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,3R,4S)-2-(3,4-dihydroxyphenyl)-4-
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2<
I>H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxypheny
l)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-
chromene-3,5,7-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,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihyd
roxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4
-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H
-chromene-3,5,7-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,3R,4S)-2-[3,4-bis(oxidanyl)phenyl]-4-[(2R,3R)-2-[3,4-b
is(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3
R,4R)-2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-
4-yl]-3,4-dihydro-2H-chromene-3,5,7-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,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihyd
roxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxypheny
l)-3,5,7-trihydroxy-chroman-4-yl]chroman-3,5,7-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/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-
5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17
-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(4
7)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MOJZMWJRUKIQGL-XILRTYJMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "866.20581436"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C45H38O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "866.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=
CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)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 "C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=C
C(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C
(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)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 { 331, 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 "866.20581436"
}
},
count {
heavy-atom 63,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}