PC-Compounds ::= {
{
id {
id cid 643710
},
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,
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38,
39,
40,
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42,
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47,
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49,
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54,
55,
56,
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59,
60,
61,
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65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
42,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51
},
aid2 {
14,
17,
15,
19,
25,
72,
35,
75,
36,
76,
43,
77,
44,
78,
49,
82,
50,
83,
13,
15,
16,
52,
12,
14,
18,
53,
13,
17,
20,
21,
54,
22,
55,
19,
24,
23,
27,
28,
26,
25,
56,
30,
31,
32,
33,
25,
57,
29,
58,
34,
59,
36,
60,
35,
61,
34,
42,
37,
62,
38,
63,
39,
64,
40,
65,
66,
41,
41,
43,
67,
43,
68,
44,
69,
44,
70,
71,
45,
73,
46,
74,
47,
48,
50,
79,
49,
80,
51,
51,
81
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 10,
above 13,
top 16,
bottom 15,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 14,
bottom 18,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 11,
bottom 21,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 10,
bottom 22,
below 55,
parity clockwise,
type tetrahedral
},
planar {
left 42,
ltop 29,
lbottom 73,
right 45,
rtop 46,
rbottom 74,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 88206, 10, -4 },
{ 4749, 10, -3 },
{ 56423, 10, -4 },
{ 122103, 10, -4 },
{ 98968, 10, -4 },
{ 128684, 10, -4 },
{ 26067, 10, -4 },
{ 54672, 10, -4 },
{ 41751, 10, -4 },
{ 62424, 10, -4 },
{ 88206, 10, -4 },
{ 78744, 10, -4 },
{ 70084, 10, -4 },
{ 94042, 10, -4 },
{ 5278, 10, -3 },
{ 63126, 10, -4 },
{ 78744, 10, -4 },
{ 95649, 10, -4 },
{ 53847, 10, -4 },
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{ 46102, 10, -4 },
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{ 52438, 10, -4 },
{ 93587, 10, -4 },
{ 105155, 10, -4 },
{ 69586, 10, -4 },
{ 102703, 10, -4 },
{ 111363, 10, -4 },
{ 49208, 10, -4 },
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{ 60308, 10, -4 },
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{ 2, 10, 0 },
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{ 70238, 10, -4 },
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{ 4892, 10, -3 },
{ 35999, 10, -4 }
},
y {
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{ -44589, 10, -4 },
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{ 10045, 10, -4 },
{ -50929, 10, -4 },
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{ -22882, 10, -4 },
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{ -20929, 10, -4 },
{ -30929, 10, -4 },
{ -16914, 10, -4 },
{ -4585, 10, -4 },
{ -35929, 10, -4 },
{ -16203, 10, -4 },
{ -855, 10, -4 },
{ -25929, 10, -4 },
{ -35929, 10, -4 },
{ -24358, 10, -4 },
{ -40929, 10, -4 },
{ 1585, 10, -4 },
{ -35929, 10, -4 },
{ 9045, 10, -4 },
{ -6418, 10, -4 },
{ -1931, 10, -3 },
{ 11485, 10, -4 },
{ -45929, 10, -4 },
{ -30929, 10, -4 },
{ -33863, 10, -4 },
{ -22296, 10, -4 },
{ 15215, 10, -4 },
{ -12631, 10, -4 },
{ 26, 10, -3 },
{ -50929, 10, -4 },
{ -35929, 10, -4 },
{ -41306, 10, -4 },
{ -29739, 10, -4 },
{ -2846, 10, -4 },
{ 17656, 10, -4 },
{ -45929, 10, -4 },
{ -39244, 10, -4 },
{ 27556, 10, -4 },
{ 31286, 10, -4 },
{ 25116, 10, -4 },
{ 41186, 10, -4 },
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{ 28846, 10, -4 },
{ 38746, 10, -4 },
{ -22784, 10, -4 },
{ -23538, 10, -4 },
{ -26323, 10, -4 },
{ -22224, 10, -4 },
{ -22829, 10, -4 },
{ -47129, 10, -4 },
{ -728, 10, -4 },
{ 11358, 10, -4 },
{ -4492, 10, -4 },
{ -25377, 10, -4 },
{ -49029, 10, -4 },
{ -24729, 10, -4 },
{ -35141, 10, -4 },
{ -16403, 10, -4 },
{ 21354, 10, -4 },
{ -57129, 10, -4 },
{ -32829, 10, -4 },
{ -47199, 10, -4 },
{ -28461, 10, -4 },
{ 1294, 10, -4 },
{ -44589, 10, -4 },
{ 15343, 10, -4 },
{ 31382, 10, -4 },
{ -11597, 10, -4 },
{ 14186, 10, -4 },
{ -57129, 10, -4 },
{ -45408, 10, -4 },
{ 18978, 10, -4 },
{ 45012, 10, -4 },
{ 41058, 10, -4 },
{ 57129, 10, -4 },
{ 24988, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
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,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
12,
13,
14,
15,
16,
16,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
24,
26,
27,
28,
29,
30,
31,
32,
33,
35,
36,
37,
38,
39,
40,
46,
46,
47,
48,
49,
50
},
aid2 {
52,
18,
13,
17,
20,
21,
22,
19,
24,
23,
27,
28,
26,
25,
30,
31,
32,
33,
25,
29,
34,
36,
35,
34,
37,
38,
39,
40,
41,
41,
43,
43,
44,
44,
47,
48,
50,
49,
51,
51
}
}
}
}
}
},
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 { 115, 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 9
},
{
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 7
},
{
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 '00000371F07C3C000000000000000000000000000001224000003060
C1830000000048015400001A00000800000D14A098023006800006008002204200000208002020
000888000608880C272286311A827820A5C01508B80780E0FC0EA0000308001800004000061000
300000000000000000'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 "5-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hyd
roxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-d
ihydrobenzofuran-5-yl]vinyl]benzene-1,3-diol"
},
{
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 "5-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hyd
roxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-d
ihydrobenzofuran-5-yl]ethenyl]benzene-1,3-diol"
},
{
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 "5-[(Z)-2-[(2S,3S)-3-[(2S,3S
)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benz
ofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene
-1,3-diol"
},
{
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 "5-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hyd
roxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,
3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol"
},
{
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 "5-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-[3,5-bis(oxidanyl)phenyl]-2
-(4-hydroxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxypheny
l)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol"
},
{
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 "5-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hyd
roxy-2-(4-hydroxyphenyl)coumaran-4-yl]-2-(4-hydroxyphenyl)coumaran-5-yl]vinyl]
resorcinol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)1
9-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(
46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1-/t3
8-,39+,41+,42+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BDJSWDYSJPVUJA-STEBZHSFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 77, 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 "680.20463259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C42H32O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "680.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C4C(OC5=C4C=C(C=C5)C=CC6
=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)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=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@@H]4[C@H](OC
5=C4C=C(C=C5)/C=C\C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)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 { 16, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "680.20463259"
}
},
count {
heavy-atom 51,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}