PC-Compounds ::= {
{
id {
id cid 5469424
},
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
},
element {
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,
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,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
15,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
25
},
aid2 {
9,
25,
12,
39,
15,
17,
24,
43,
7,
10,
11,
9,
26,
15,
17,
27,
28,
12,
14,
29,
16,
30,
14,
18,
20,
21,
31,
16,
32,
19,
19,
33,
34,
22,
35,
23,
36,
24,
37,
24,
38,
40,
41,
42
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 6,
lbottom 30,
right 16,
rtop 32,
rbottom 15,
parity opposite,
type planar
},
planar {
left 18,
ltop 13,
lbottom 33,
right 19,
rtop 34,
rbottom 17,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 31951, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 66592, 10, -4 },
{ 77331, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 106603, 10, -4 }
},
y {
{ -4405, 10, -3 },
{ -5405, 10, -3 },
{ 595, 10, -3 },
{ 2095, 10, -3 },
{ 5095, 10, -3 },
{ -2405, 10, -3 },
{ -2905, 10, -3 },
{ 595, 10, -3 },
{ -3905, 10, -3 },
{ -2905, 10, -3 },
{ -1405, 10, -3 },
{ -4405, 10, -3 },
{ 3595, 10, -3 },
{ -3905, 10, -3 },
{ 95, 10, -3 },
{ -905, 10, -3 },
{ 1595, 10, -3 },
{ 3095, 10, -3 },
{ 2095, 10, -3 },
{ 4595, 10, -3 },
{ 3095, 10, -3 },
{ 5095, 10, -3 },
{ 3595, 10, -3 },
{ 4595, 10, -3 },
{ -3905, 10, -3 },
{ -2595, 10, -3 },
{ 124, 10, -4 },
{ 7027, 10, -4 },
{ -2595, 10, -3 },
{ -1095, 10, -3 },
{ -4215, 10, -3 },
{ -1215, 10, -3 },
{ 3405, 10, -3 },
{ 1785, 10, -3 },
{ 4905, 10, -3 },
{ 2475, 10, -3 },
{ 5715, 10, -3 },
{ 3285, 10, -3 },
{ -5715, 10, -3 },
{ -33681, 10, -4 },
{ -3595, 10, -3 },
{ -44419, 10, -4 },
{ 5715, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
9,
10,
12,
13,
13,
20,
21,
22,
23
},
aid2 {
7,
10,
9,
12,
14,
14,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 502, 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 "2021.10.14"
},
value ival 5
},
{
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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371E07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000C048098023206800006008802A05200000208002020
000888010688C80D26328E311A80702324C0110BB98780C0100E20000100000040004000020000
008000000000000000'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 "(1E,6E)-1-(4-hydroxy-3-methoxy-phenyl)-7-(4-hydroxyphenyl)
hepta-1,6-diene-3,5-dione"
},
{
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 "(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)h
epta-1,6-diene-3,5-dione"
},
{
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 "(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-h
ydroxyphenyl)hepta-1,6-diene-3,5-dione"
},
{
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 "(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)h
epta-1,6-diene-3,5-dione"
},
{
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 "(1E,6E)-1-(4-hydroxyphenyl)-7-(3-methoxy-4-oxidanyl-phenyl
)hepta-1,6-diene-3,5-dione"
},
{
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 "(1E,6E)-1-(4-hydroxy-3-methoxy-phenyl)-7-(4-hydroxyphenyl)
hepta-1,6-diene-3,5-dione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)
13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HJTVQHVGMGKONQ-LUZURFALSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "338.11542367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H18O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "338.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)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 "COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)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 { 838, 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 "338.11542367"
}
},
count {
heavy-atom 25,
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 1,
tautomers 79
}
}
}