PC-Compounds ::= {
{
id {
id cid 6438705
},
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,
72,
73,
74,
75,
76,
77
},
element {
o,
o,
o,
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,
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,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
37,
37,
37,
38,
39,
39,
40,
40,
41,
41,
42,
43,
44,
45,
45,
47,
47,
47
},
aid2 {
13,
17,
14,
18,
16,
57,
23,
37,
26,
62,
29,
33,
30,
69,
36,
38,
72,
44,
47,
42,
73,
46,
74,
14,
15,
48,
16,
49,
19,
20,
50,
51,
18,
22,
24,
21,
52,
23,
53,
26,
28,
25,
54,
26,
27,
55,
27,
29,
56,
30,
31,
32,
58,
59,
35,
60,
36,
61,
34,
39,
36,
38,
40,
41,
63,
64,
65,
43,
42,
66,
44,
67,
45,
68,
43,
70,
46,
46,
71,
75,
76,
77
},
order {
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 15,
bottom 14,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 13,
below 49,
parity counterclockwise,
type tetrahedral
},
planar {
left 28,
ltop 21,
lbottom 30,
right 31,
rtop 60,
rbottom 35,
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,
72,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 104645, 10, -4 },
{ 104722, 10, -4 },
{ 122081, 10, -4 },
{ 130529, 10, -4 },
{ 147888, 10, -4 },
{ 60682, 10, -4 },
{ 156683, 10, -4 },
{ 60682, 10, -4 },
{ 43198, 10, -4 },
{ 174042, 10, -4 },
{ 25381, 10, -4 },
{ 191324, 10, -4 },
{ 113324, 10, -4 },
{ 113363, 10, -4 },
{ 121965, 10, -4 },
{ 122042, 10, -4 },
{ 96004, 10, -4 },
{ 96042, 10, -4 },
{ 130645, 10, -4 },
{ 121927, 10, -4 },
{ 139285, 10, -4 },
{ 87044, 10, -4 },
{ 130567, 10, -4 },
{ 87124, 10, -4 },
{ 78003, 10, -4 },
{ 139247, 10, -4 },
{ 78043, 10, -4 },
{ 147965, 10, -4 },
{ 69343, 10, -4 },
{ 148003, 10, -4 },
{ 156606, 10, -4 },
{ 69343, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 165285, 10, -4 },
{ 60682, 10, -4 },
{ 121849, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 165324, 10, -4 },
{ 173926, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 174003, 10, -4 },
{ 182606, 10, -4 },
{ 182644, 10, -4 },
{ 182721, 10, -4 },
{ 118705, 10, -4 },
{ 113387, 10, -4 },
{ 128152, 10, -4 },
{ 12414, 10, -3 },
{ 130668, 10, -4 },
{ 116545, 10, -4 },
{ 87092, 10, -4 },
{ 87219, 10, -4 },
{ 72698, 10, -4 },
{ 127462, 10, -4 },
{ 141894, 10, -4 },
{ 145905, 10, -4 },
{ 156582, 10, -4 },
{ 74712, 10, -4 },
{ 147864, 10, -4 },
{ 124929, 10, -4 },
{ 116468, 10, -4 },
{ 11877, 10, -3 },
{ 43154, 10, -4 },
{ 159966, 10, -4 },
{ 173902, 10, -4 },
{ 156707, 10, -4 },
{ 28665, 10, -4 },
{ 187963, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 196681, 10, -4 },
{ 179642, 10, -4 },
{ 188103, 10, -4 },
{ 185801, 10, -4 }
},
y {
{ 2316, 10, -4 },
{ -17684, 10, -4 },
{ -27617, 10, -4 },
{ 27416, 10, -4 },
{ 17483, 10, -4 },
{ -2578, 10, -4 },
{ -17483, 10, -4 },
{ 27422, 10, -4 },
{ 27768, 10, -4 },
{ -27416, 10, -4 },
{ -282, 10, -3 },
{ -1735, 10, -3 },
{ -265, 10, -3 },
{ -1265, 10, -3 },
{ 2383, 10, -4 },
{ -17617, 10, -4 },
{ -2717, 10, -4 },
{ -12717, 10, -4 },
{ -2583, 10, -4 },
{ 12383, 10, -4 },
{ 245, 10, -3 },
{ 2595, 10, -4 },
{ 17416, 10, -4 },
{ -18098, 10, -4 },
{ -2578, 10, -4 },
{ 1245, 10, -3 },
{ -12994, 10, -4 },
{ -2517, 10, -4 },
{ 2422, 10, -4 },
{ -12517, 10, -4 },
{ 2517, 10, -4 },
{ 12422, 10, -4 },
{ 2422, 10, -4 },
{ 12422, 10, -4 },
{ -245, 10, -3 },
{ 17422, 10, -4 },
{ 32383, 10, -4 },
{ 17768, 10, -4 },
{ -2925, 10, -4 },
{ -1245, 10, -3 },
{ 2583, 10, -4 },
{ 2214, 10, -4 },
{ 1263, 10, -3 },
{ -17416, 10, -4 },
{ -2383, 10, -4 },
{ -12383, 10, -4 },
{ -32383, 10, -4 },
{ -5729, 10, -4 },
{ -1885, 10, -3 },
{ -1867, 10, -3 },
{ -11782, 10, -4 },
{ -8783, 10, -4 },
{ 15462, 10, -4 },
{ 8795, 10, -4 },
{ -24297, 10, -4 },
{ -16136, 10, -4 },
{ -30696, 10, -4 },
{ -11464, 10, -4 },
{ -18351, 10, -4 },
{ 8717, 10, -4 },
{ 15522, 10, -4 },
{ 23683, 10, -4 },
{ 37764, 10, -4 },
{ 35462, 10, -4 },
{ 27002, 10, -4 },
{ -9124, 10, -4 },
{ -1557, 10, -3 },
{ 8783, 10, -4 },
{ -23683, 10, -4 },
{ 15751, 10, -4 },
{ 738, 10, -4 },
{ 3093, 10, -3 },
{ 26, 10, -3 },
{ -14229, 10, -4 },
{ -37764, 10, -4 },
{ -35462, 10, -4 },
{ -27002, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
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,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
13,
14,
15,
15,
17,
17,
18,
19,
20,
21,
22,
23,
24,
25,
29,
32,
33,
33,
34,
34,
35,
35,
38,
39,
40,
41,
42,
44,
45
},
aid2 {
29,
33,
15,
16,
19,
20,
18,
22,
24,
21,
23,
26,
25,
26,
27,
27,
32,
36,
34,
39,
36,
38,
40,
41,
43,
42,
44,
45,
43,
46,
46
}
}
}
}
}
},
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 { 114, 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 12
},
{
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 6
},
{
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 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 "2021.10.14"
},
value binary '00000371E07C3C000000000000000000000000000000000000003460
C1820000000000915400001A00000800000C14A098023206800006008802A05200000208002420
000888010688C80D373686351A827963A5E0150BB907C8ECFCCE20000308000840004000061000
108000000000000000'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 "5,7-dihydroxy-2-[(2S,3S)-3-[4-hydroxy-3-[(Z)-2-(4-hydroxy-
3-methoxy-phenyl)-1-(hydroxymethyl)vinyl]-5-methoxy-phenyl]-2-(hydroxymethyl)-
2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one"
},
{
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 "5,7-dihydroxy-2-[(2S,3S)-3-[4-hydroxy-3-[(Z)-3-hydroxy-1-(
4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-5-methoxyphenyl]-2-(hydroxymethyl)-2
,3-dihydro-1,4-benzodioxin-6-yl]-1-benzopyran-4-one"
},
{
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 "5,7-dihydroxy-2-[(2S,3S)-3-[4-hydroxy-3-[(Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-5-methoxyphenyl
]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one"
},
{
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 "5,7-dihydroxy-2-[(2S,3S)-3-[4-hydroxy-3-[(Z)-3-hydroxy-1-(
4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-5-methoxyphenyl]-2-(hydroxymethyl)-2
,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one"
},
{
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 "2-[(2S,3S)-2-(hydroxymethyl)-3-[3-methoxy-5-[(Z)-1-(3-meth
oxy-4-oxidanyl-phenyl)-3-oxidanyl-prop-1-en-2-yl]-4-oxidanyl-phenyl]-2,3-dihyd
ro-1,4-benzodioxin-6-yl]-5,7-bis(oxidanyl)chromen-4-one"
},
{
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 "5,7-dihydroxy-2-[(2S,3S)-3-[4-hydroxy-3-[(Z)-2-(4-hydroxy-
3-methoxy-phenyl)-1-methylol-vinyl]-5-methoxy-phenyl]-2-methylol-2,3-dihydro-1
,4-benzodioxin-6-yl]chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H30O12/c1-43-28-8-17(3-5-23(28)39)7-20(15-36)2
2-9-19(11-31(44-2)34(22)42)35-32(16-37)45-26-6-4-18(10-29(26)47-35)27-14-25(41
)33-24(40)12-21(38)13-30(33)46-27/h3-14,32,35-40,42H,15-16H2,1-2H3/b20-7+/t32-
,35-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KMYJDVOGPCWOTR-JMUVRVIPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "642.17372639"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H30O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "642.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC(=CC(=C1O)C(=CC2=CC(=C(C=C2)O)OC)CO)C3C(OC4=C(O3)C=
C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC(=CC(=C1O)/C(=C/C2=CC(=C(C=C2)O)OC)/CO)[C@H]3[C@@H]
(OC4=C(O3)C=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)CO"
},
{
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 { 185, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "642.17372639"
}
},
count {
heavy-atom 47,
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
}
}
}