PC-Compounds ::= {
{
id {
id cid 67810971
},
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
},
element {
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,
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,
8,
9,
9,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
35,
37,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
10,
35,
16,
37,
17,
38,
19,
39,
28,
69,
29,
70,
36,
71,
10,
11,
15,
12,
13,
14,
18,
12,
40,
41,
17,
42,
16,
43,
20,
44,
21,
21,
19,
45,
20,
46,
47,
24,
26,
27,
25,
30,
31,
25,
48,
49,
29,
50,
28,
51,
32,
32,
33,
52,
34,
53,
54,
36,
55,
36,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 8,
lbottom 40,
right 12,
rtop 41,
rbottom 9,
parity opposite,
type planar
},
planar {
left 24,
ltop 22,
lbottom 48,
right 25,
rtop 49,
rbottom 23,
parity opposite,
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
},
conformers {
{
x {
{ 7404, 10, -3 },
{ 117341, 10, -4 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 25981, 10, -4 },
{ 9136, 10, -3 },
{ 100021, 10, -4 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 100021, 10, -4 },
{ 9136, 10, -3 },
{ 108681, 10, -4 },
{ 100021, 10, -4 },
{ 108681, 10, -4 },
{ 9136, 10, -3 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 100021, 10, -4 },
{ 100021, 10, -4 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 6538, 10, -3 },
{ 25981, 10, -4 },
{ 117341, 10, -4 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 85991, 10, -4 },
{ 10539, 10, -3 },
{ 85991, 10, -4 },
{ 11405, 10, -3 },
{ 10539, 10, -3 },
{ 77331, 10, -4 },
{ 10539, 10, -3 },
{ 100021, 10, -4 },
{ 11951, 10, -4 },
{ 3135, 10, -3 },
{ 3291, 10, -4 },
{ 3135, 10, -3 },
{ 11951, 10, -4 },
{ 4001, 10, -3 },
{ 1732, 10, -3 },
{ 11951, 10, -4 },
{ 4001, 10, -3 },
{ 6228, 10, -3 },
{ 6001, 10, -3 },
{ 6848, 10, -3 },
{ 123541, 10, -4 },
{ 117341, 10, -4 },
{ 111141, 10, -4 },
{ 889, 10, -2 },
{ 827, 10, -2 },
{ 765, 10, -2 },
{ 96921, 10, -4 },
{ 10539, 10, -3 },
{ 103121, 10, -4 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 3135, 10, -3 }
},
y {
{ 40369, 10, -4 },
{ 85369, 10, -4 },
{ 85369, 10, -4 },
{ 10369, 10, -4 },
{ 14835, 10, -4 },
{ 14835, 10, -4 },
{ 89835, 10, -4 },
{ 40369, 10, -4 },
{ 65369, 10, -4 },
{ 35369, 10, -4 },
{ 50369, 10, -4 },
{ 55369, 10, -4 },
{ 70369, 10, -4 },
{ 70369, 10, -4 },
{ 35369, 10, -4 },
{ 80369, 10, -4 },
{ 80369, 10, -4 },
{ 25369, 10, -4 },
{ 20369, 10, -4 },
{ 25369, 10, -4 },
{ 85369, 10, -4 },
{ 34835, 10, -4 },
{ 59835, 10, -4 },
{ 44835, 10, -4 },
{ 49835, 10, -4 },
{ 29835, 10, -4 },
{ 29835, 10, -4 },
{ 19835, 10, -4 },
{ 19835, 10, -4 },
{ 64835, 10, -4 },
{ 64835, 10, -4 },
{ 14835, 10, -4 },
{ 74835, 10, -4 },
{ 74835, 10, -4 },
{ 35369, 10, -4 },
{ 79835, 10, -4 },
{ 95369, 10, -4 },
{ 95369, 10, -4 },
{ 5369, 10, -4 },
{ 53469, 10, -4 },
{ 52269, 10, -4 },
{ 67269, 10, -4 },
{ 67269, 10, -4 },
{ 38469, 10, -4 },
{ 22269, 10, -4 },
{ 22269, 10, -4 },
{ 91569, 10, -4 },
{ 47935, 10, -4 },
{ 46735, 10, -4 },
{ 32935, 10, -4 },
{ 32935, 10, -4 },
{ 61735, 10, -4 },
{ 61735, 10, -4 },
{ 8635, 10, -4 },
{ 77935, 10, -4 },
{ 77935, 10, -4 },
{ 40739, 10, -4 },
{ 32269, 10, -4 },
{ 3, 10, 0 },
{ 95369, 10, -4 },
{ 101569, 10, -4 },
{ 95369, 10, -4 },
{ 95369, 10, -4 },
{ 101569, 10, -4 },
{ 95369, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 8635, 10, -4 },
{ 8635, 10, -4 },
{ 92935, 10, -4 }
},
style {
annotation {
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 {
8,
8,
9,
9,
10,
13,
14,
15,
16,
17,
18,
19,
22,
22,
23,
23,
26,
27,
28,
29,
30,
31,
33,
34
},
aid2 {
10,
15,
13,
14,
18,
17,
16,
20,
21,
21,
19,
20,
26,
27,
30,
31,
29,
28,
32,
32,
33,
34,
36,
36
}
}
}
}
}
},
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 { 578, 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 7
},
{
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 3
},
{
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 8
},
{
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 '00000371F07C38000000000000000000000000000000000000003060
C1800000000000015400001A00000800000C048098023206800006008002204200000208002020
000888000608880C272286311A80702025C01508B80780E03C0E20000108000800004000021000
100000000000000000'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 "1-[(E)-2-(2,4-dimethoxyphenyl)vinyl]-3,5-dimethoxy-benzene
;5-[(E)-2-(4-hydroxyphenyl)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 "2021.05.07"
},
value sval "1-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzen
e;5-[(E)-2-(4-hydroxyphenyl)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 "2021.05.07"
},
value sval "1-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethox
ybenzene;5-[(E)-2-(4-hydroxyphenyl)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 "2021.05.07"
},
value sval "1-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzen
e;5-[(E)-2-(4-hydroxyphenyl)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 "2021.05.07"
},
value sval "1-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxy-benze
ne;5-[(E)-2-(4-hydroxyphenyl)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 "2021.05.07"
},
value sval "1-[(E)-2-(2,4-dimethoxyphenyl)vinyl]-3,5-dimethoxy-benzene
;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H20O4.C14H12O3/c1-19-15-8-7-14(18(12-15)22-4)6
-5-13-9-16(20-2)11-17(10-13)21-3;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-
11/h5-12H,1-4H3;1-9,15-17H/b6-5+;2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YKUNOLZSQUPZSW-GERJIGKOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.21480336"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H32O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC.C1=CC(=CC=C1C=CC
2=CC(=CC(=C2)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 "COC1=CC(=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)OC)OC.C1=CC(=CC=C1/C
=C/C2=CC(=CC(=C2)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 { 976, 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 "528.21480336"
}
},
count {
heavy-atom 39,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}