PC-Compounds ::= {
{
id {
id cid 67405498
},
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
},
element {
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,
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,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
24,
24,
24,
25,
25,
25,
26,
28,
28,
29,
30,
31,
31,
32,
32,
34,
34,
35,
35,
36,
36,
37,
37
},
aid2 {
11,
14,
20,
51,
23,
52,
26,
30,
29,
60,
27,
33,
61,
38,
62,
10,
11,
13,
39,
12,
40,
41,
42,
43,
14,
15,
16,
17,
18,
19,
44,
21,
45,
22,
46,
20,
47,
20,
48,
23,
49,
23,
50,
26,
27,
29,
27,
28,
30,
31,
34,
35,
32,
53,
33,
54,
33,
55,
36,
56,
37,
57,
38,
58,
38,
59
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 11,
below 39,
parity counterclockwise,
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
},
conformers {
{
x {
{ 40682, 10, -4 },
{ 5381, 10, -4 },
{ 83984, 10, -4 },
{ 37992, 10, -4 },
{ 20508, 10, -4 },
{ 37992, 10, -4 },
{ 2691, 10, -4 },
{ 81293, 10, -4 },
{ 49343, 10, -4 },
{ 40682, 10, -4 },
{ 49343, 10, -4 },
{ 32022, 10, -4 },
{ 58003, 10, -4 },
{ 32022, 10, -4 },
{ 23083, 10, -4 },
{ 66663, 10, -4 },
{ 58003, 10, -4 },
{ 23083, 10, -4 },
{ 14022, 10, -4 },
{ 14022, 10, -4 },
{ 75324, 10, -4 },
{ 66663, 10, -4 },
{ 75324, 10, -4 },
{ 29332, 10, -4 },
{ 46652, 10, -4 },
{ 29332, 10, -4 },
{ 37992, 10, -4 },
{ 55312, 10, -4 },
{ 20392, 10, -4 },
{ 46652, 10, -4 },
{ 20392, 10, -4 },
{ 11332, 10, -4 },
{ 11332, 10, -4 },
{ 55312, 10, -4 },
{ 63973, 10, -4 },
{ 63973, 10, -4 },
{ 72633, 10, -4 },
{ 72633, 10, -4 },
{ 49343, 10, -4 },
{ 44668, 10, -4 },
{ 36697, 10, -4 },
{ 51463, 10, -4 },
{ 55449, 10, -4 },
{ 23154, 10, -4 },
{ 66663, 10, -4 },
{ 52634, 10, -4 },
{ 23154, 10, -4 },
{ 8665, 10, -4 },
{ 80693, 10, -4 },
{ 66663, 10, -4 },
{ 0, 10, 0 },
{ 89353, 10, -4 },
{ 52021, 10, -4 },
{ 20464, 10, -4 },
{ 5974, 10, -4 },
{ 49943, 10, -4 },
{ 63973, 10, -4 },
{ 63973, 10, -4 },
{ 78002, 10, -4 },
{ 15175, 10, -4 },
{ 2715, 10, -4 },
{ 86662, 10, -4 }
},
y {
{ 74491, 10, -4 },
{ 74249, 10, -4 },
{ 109491, 10, -4 },
{ 6546, 10, -4 },
{ 36892, 10, -4 },
{ 36546, 10, -4 },
{ 6305, 10, -4 },
{ 41546, 10, -4 },
{ 89491, 10, -4 },
{ 94491, 10, -4 },
{ 79491, 10, -4 },
{ 89491, 10, -4 },
{ 94491, 10, -4 },
{ 79491, 10, -4 },
{ 94837, 10, -4 },
{ 89491, 10, -4 },
{ 104491, 10, -4 },
{ 74144, 10, -4 },
{ 89699, 10, -4 },
{ 79282, 10, -4 },
{ 94491, 10, -4 },
{ 109491, 10, -4 },
{ 104491, 10, -4 },
{ 21546, 10, -4 },
{ 21546, 10, -4 },
{ 11546, 10, -4 },
{ 26546, 10, -4 },
{ 26546, 10, -4 },
{ 26893, 10, -4 },
{ 11546, 10, -4 },
{ 62, 10, -2 },
{ 21754, 10, -4 },
{ 11338, 10, -4 },
{ 36546, 10, -4 },
{ 21546, 10, -4 },
{ 41546, 10, -4 },
{ 26546, 10, -4 },
{ 36546, 10, -4 },
{ 95691, 10, -4 },
{ 9924, 10, -3 },
{ 9924, 10, -3 },
{ 73664, 10, -4 },
{ 80567, 10, -4 },
{ 101037, 10, -4 },
{ 83291, 10, -4 },
{ 107591, 10, -4 },
{ 67944, 10, -4 },
{ 9282, 10, -3 },
{ 91391, 10, -4 },
{ 115691, 10, -4 },
{ 77328, 10, -4 },
{ 106391, 10, -4 },
{ 8446, 10, -4 },
{ 0, 10, 0 },
{ 24875, 10, -4 },
{ 39646, 10, -4 },
{ 15346, 10, -4 },
{ 47746, 10, -4 },
{ 23446, 10, -4 },
{ 40054, 10, -4 },
{ 105, 10, -4 },
{ 38446, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
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
},
aid1 {
4,
4,
9,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
21,
22,
24,
24,
24,
25,
25,
26,
28,
28,
29,
31,
32,
34,
35,
36,
37
},
aid2 {
26,
30,
13,
14,
15,
16,
17,
18,
19,
21,
22,
20,
20,
23,
23,
26,
27,
29,
27,
30,
31,
34,
35,
32,
33,
33,
36,
37,
38,
38
}
}
}
}
}
},
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 { 683, 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 8
},
{
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 2
},
{
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 '00000371E0783C000000000000000000000000000000000000003460
C1820000000000915400001A00000800000D04A098023006800006008802A05200000208002420
000888010608C80C273686351A827960A5E01508B98788ECFCCEA0000008000800004000001000
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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;(3S)-3-(4-h
ydroxyphenyl)chroman-7-ol"
},
{
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 "5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;(3S)-
3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol"
},
{
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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;(3S)
-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol"
},
{
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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;(3S)-3-(4-h
ydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol"
},
{
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 "3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;(3S)-3-
(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol"
},
{
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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;(3S)-3-(4-hydrox
yphenyl)chroman-7-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H10O5.C15H14O3/c16-9-3-1-8(2-4-9)11-7-20-13-6-
10(17)5-12(18)14(13)15(11)19;16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-
9-12/h1-7,16-18H;1-6,8,12,16-17H,7,9H2/t;12-/m.1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AMGWGYFRRJUPRM-MBBUEALLSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.14711772"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H24O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O.C1=CC(=CC=C1C2=COC3=C
C(=CC(=C3C2=O)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[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O.C1=CC(=CC=C1C2=CO
C3=CC(=CC(=C3C2=O)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 { 137, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.14711772"
}
},
count {
heavy-atom 38,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}