PC-Compounds ::= {
{
id {
id cid 637098
},
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
},
element {
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,
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,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
34
},
aid2 {
8,
10,
21,
49,
22,
50,
27,
51,
32,
55,
33,
56,
8,
9,
11,
35,
12,
36,
10,
13,
14,
16,
17,
18,
19,
15,
37,
20,
38,
20,
25,
22,
39,
21,
40,
23,
41,
24,
42,
43,
26,
26,
27,
44,
27,
45,
28,
46,
47,
29,
48,
30,
31,
33,
52,
32,
53,
34,
34,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
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,
double,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 12,
bottom 7,
below 36,
parity counterclockwise,
type tetrahedral
},
planar {
left 25,
ltop 15,
lbottom 46,
right 28,
rtop 48,
rbottom 29,
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
},
conformers {
{
x {
{ 104114, 10, -4 },
{ 129897, 10, -4 },
{ 9697, 10, -3 },
{ 14995, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 104114, 10, -4 },
{ 10995, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 10722, 10, -3 },
{ 11995, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 100542, 10, -4 },
{ 117005, 10, -4 },
{ 12495, 10, -3 },
{ 12495, 10, -3 },
{ 77331, 10, -4 },
{ 120112, 10, -4 },
{ 103648, 10, -4 },
{ 13495, 10, -3 },
{ 13495, 10, -3 },
{ 68671, 10, -4 },
{ 113433, 10, -4 },
{ 13995, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 110239, 10, -4 },
{ 112767, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 94475, 10, -4 },
{ 121146, 10, -4 },
{ 12185, 10, -3 },
{ 12185, 10, -3 },
{ 71962, 10, -4 },
{ 13805, 10, -3 },
{ 13805, 10, -3 },
{ 68671, 10, -4 },
{ 11536, 10, -3 },
{ 6001, 10, -3 },
{ 131823, 10, -4 },
{ 98896, 10, -4 },
{ 15305, 10, -3 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -26966, 10, -4 },
{ 12264, 10, -4 },
{ 23025, 10, -4 },
{ -18918, 10, -4 },
{ 16082, 10, -4 },
{ -13918, 10, -4 },
{ -10871, 10, -4 },
{ -18918, 10, -4 },
{ -13918, 10, -4 },
{ -23918, 10, -4 },
{ -1366, 10, -4 },
{ -18918, 10, -4 },
{ -8918, 10, -4 },
{ -28918, 10, -4 },
{ -13918, 10, -4 },
{ 6077, 10, -4 },
{ 696, 10, -4 },
{ -10258, 10, -4 },
{ -27579, 10, -4 },
{ -23918, 10, -4 },
{ 10201, 10, -4 },
{ 15582, 10, -4 },
{ -10258, 10, -4 },
{ -27579, 10, -4 },
{ -8918, 10, -4 },
{ 17644, 10, -4 },
{ -18918, 10, -4 },
{ -13918, 10, -4 },
{ -8918, 10, -4 },
{ -13918, 10, -4 },
{ 1082, 10, -4 },
{ 6082, 10, -4 },
{ -8918, 10, -4 },
{ 1082, 10, -4 },
{ -9909, 10, -4 },
{ -13396, 10, -4 },
{ -2718, 10, -4 },
{ -35118, 10, -4 },
{ 4798, 10, -4 },
{ -3918, 10, -4 },
{ -4889, 10, -4 },
{ -32948, 10, -4 },
{ -27018, 10, -4 },
{ -4889, 10, -4 },
{ -32948, 10, -4 },
{ -2718, 10, -4 },
{ 23538, 10, -4 },
{ -20118, 10, -4 },
{ 18157, 10, -4 },
{ 28918, 10, -4 },
{ -24288, 10, -4 },
{ -20118, 10, -4 },
{ 4182, 10, -4 },
{ 4182, 10, -4 },
{ 19182, 10, -4 },
{ -10818, 10, -4 }
},
style {
annotation {
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
},
aid1 {
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
19,
21,
22,
23,
24,
29,
29,
30,
31,
32,
33
},
aid2 {
11,
12,
10,
13,
14,
16,
17,
18,
19,
15,
20,
20,
22,
21,
23,
24,
26,
26,
27,
27,
30,
31,
33,
32,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 67, 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 6
},
{
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 5
},
{
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 4
},
{
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 '00000371E07838000000000000000000000000000001200000003060
C1800000000048015400001A00000800000D14A098023006800006008002204200000208002020
000888000608880C272286311A827820A5C01508B80780E0FC0EA0000308000800004000061000
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 "5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphen
yl)-2,3-dihydrobenzofuran-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 "2021.05.07"
},
value sval "5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphen
yl)-2,3-dihydrobenzofuran-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 "2021.05.07"
},
value sval "5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphe
nyl)-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 "2021.05.07"
},
value sval "5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphen
yl)-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 "2021.05.07"
},
value sval "5-[(E)-2-[(2R,3R)-3-[3,5-bis(oxidanyl)phenyl]-2-(4-hydroxy
phenyl)-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 "2021.05.07"
},
value sval "5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphen
yl)coumaran-5-yl]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/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)1
5-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-
33H/b2-1+/t27-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LILPTCHQLRKZNG-CKKRXTSSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.14163842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H22O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)C=CC4=CC(=CC(=C4)O)O)C5=C
C(=CC(=C5)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 "C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=
C4)O)O)C5=CC(=CC(=C5)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 { 11, 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 "454.14163842"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}