PC-Compounds ::= {
{
id {
id cid 67983144
},
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,
78,
79,
80,
81
},
element {
o,
o,
o,
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,
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,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
36,
38,
38,
38,
39,
41,
41,
42,
43,
44,
44,
45,
45,
47,
47,
48,
48,
49,
49,
50,
50
},
aid2 {
18,
20,
16,
59,
17,
60,
20,
22,
19,
61,
21,
62,
25,
30,
27,
66,
28,
39,
43,
37,
78,
42,
79,
40,
46,
80,
51,
81,
17,
18,
52,
19,
53,
21,
54,
20,
55,
56,
57,
58,
23,
24,
25,
63,
27,
64,
26,
27,
28,
29,
30,
31,
65,
32,
33,
34,
67,
35,
68,
37,
69,
37,
70,
39,
40,
42,
40,
41,
43,
44,
47,
48,
45,
71,
46,
72,
46,
73,
49,
74,
50,
75,
51,
76,
51,
77
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
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 16,
above 2,
top 17,
bottom 18,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 16,
bottom 19,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 16,
bottom 21,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 20,
bottom 17,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 4,
bottom 19,
below 56,
parity clockwise,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 135471, 10, -4 },
{ 11815, 10, -3 },
{ 135471, 10, -4 },
{ 152791, 10, -4 },
{ 152791, 10, -4 },
{ 10949, 10, -3 },
{ 170351, 10, -4 },
{ 135329, 10, -4 },
{ 144428, 10, -4 },
{ 35301, 10, -4 },
{ 161903, 10, -4 },
{ 17817, 10, -4 },
{ 35301, 10, -4 },
{ 0, 10, 0 },
{ 78602, 10, -4 },
{ 12681, 10, -3 },
{ 135471, 10, -4 },
{ 12681, 10, -3 },
{ 144131, 10, -4 },
{ 144131, 10, -4 },
{ 11815, 10, -3 },
{ 152791, 10, -4 },
{ 161792, 10, -4 },
{ 143791, 10, -4 },
{ 161671, 10, -4 },
{ 15303, 10, -3 },
{ 143911, 10, -4 },
{ 153069, 10, -4 },
{ 161748, 10, -4 },
{ 170389, 10, -4 },
{ 161787, 10, -4 },
{ 153146, 10, -4 },
{ 170466, 10, -4 },
{ 153185, 10, -4 },
{ 170505, 10, -4 },
{ 26641, 10, -4 },
{ 161864, 10, -4 },
{ 43961, 10, -4 },
{ 26641, 10, -4 },
{ 35301, 10, -4 },
{ 52622, 10, -4 },
{ 17702, 10, -4 },
{ 43961, 10, -4 },
{ 17702, 10, -4 },
{ 8641, 10, -4 },
{ 8641, 10, -4 },
{ 52622, 10, -4 },
{ 61282, 10, -4 },
{ 61282, 10, -4 },
{ 69942, 10, -4 },
{ 69942, 10, -4 },
{ 12681, 10, -3 },
{ 130101, 10, -4 },
{ 12681, 10, -3 },
{ 144131, 10, -4 },
{ 1495, 10, -2 },
{ 122135, 10, -4 },
{ 114165, 10, -4 },
{ 11815, 10, -3 },
{ 130101, 10, -4 },
{ 152791, 10, -4 },
{ 104121, 10, -4 },
{ 167185, 10, -4 },
{ 138397, 10, -4 },
{ 175771, 10, -4 },
{ 129912, 10, -4 },
{ 147765, 10, -4 },
{ 175824, 10, -4 },
{ 147827, 10, -4 },
{ 175886, 10, -4 },
{ 49331, 10, -4 },
{ 17773, 10, -4 },
{ 3284, 10, -4 },
{ 47252, 10, -4 },
{ 61282, 10, -4 },
{ 61282, 10, -4 },
{ 75312, 10, -4 },
{ 167284, 10, -4 },
{ 12484, 10, -4 },
{ 24, 10, -4 },
{ 83972, 10, -4 }
},
y {
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 63725, 10, -4 },
{ 63891, 10, -4 },
{ 78825, 10, -4 },
{ 43592, 10, -4 },
{ 118758, 10, -4 },
{ 73938, 10, -4 },
{ 73592, 10, -4 },
{ 4335, 10, -3 },
{ 78592, 10, -4 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 48343, 10, -4 },
{ 48343, 10, -4 },
{ 58758, 10, -4 },
{ 63792, 10, -4 },
{ 58758, 10, -4 },
{ 73792, 10, -4 },
{ 78758, 10, -4 },
{ 73725, 10, -4 },
{ 88758, 10, -4 },
{ 93792, 10, -4 },
{ 93725, 10, -4 },
{ 103792, 10, -4 },
{ 103725, 10, -4 },
{ 58592, 10, -4 },
{ 108758, 10, -4 },
{ 58592, 10, -4 },
{ 48592, 10, -4 },
{ 63592, 10, -4 },
{ 63592, 10, -4 },
{ 63938, 10, -4 },
{ 48592, 10, -4 },
{ 43245, 10, -4 },
{ 588, 10, -2 },
{ 48384, 10, -4 },
{ 73592, 10, -4 },
{ 58592, 10, -4 },
{ 78592, 10, -4 },
{ 63592, 10, -4 },
{ 73592, 10, -4 },
{ 119, 10, -2 },
{ 1, 10, 0 },
{ 343, 10, -2 },
{ 119, 10, -2 },
{ 25, 10, -1 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 69, 10, -2 },
{ 0, 10, 0 },
{ 69, 10, -2 },
{ 312, 10, -2 },
{ 45284, 10, -4 },
{ 45284, 10, -4 },
{ 76804, 10, -4 },
{ 60875, 10, -4 },
{ 90712, 10, -4 },
{ 90604, 10, -4 },
{ 106912, 10, -4 },
{ 106804, 10, -4 },
{ 45492, 10, -4 },
{ 37046, 10, -4 },
{ 61921, 10, -4 },
{ 76692, 10, -4 },
{ 52392, 10, -4 },
{ 84792, 10, -4 },
{ 60492, 10, -4 },
{ 121837, 10, -4 },
{ 771, 10, -2 },
{ 3715, 10, -3 },
{ 75492, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
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,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
10,
16,
17,
18,
19,
20,
22,
22,
23,
24,
25,
26,
26,
28,
29,
31,
31,
32,
33,
34,
35,
36,
36,
36,
38,
38,
39,
41,
41,
42,
44,
45,
47,
48,
49,
50
},
aid2 {
25,
30,
39,
43,
2,
3,
21,
5,
4,
23,
24,
25,
27,
26,
27,
28,
29,
30,
32,
33,
34,
35,
37,
37,
39,
40,
42,
40,
43,
44,
47,
48,
45,
46,
46,
49,
50,
51,
51
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 109, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07C3C000000000000000000000000000000000000003460
C1820000000000815400001A00000800000C14B09803300E800006008802A05200000208002420
000888010608C81D373686351AA27960A5E0150FB987C8ECFCCE20000008000800004000001000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-hydroxy-3
-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetra
hydropyran-2-yl]oxy-chromen-4-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;5-hyd
roxy-3-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy
l)-2-oxanyl]oxy]-1-benzopyran-4-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-hydroxy-3
-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-hydroxy-3
-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-
2-yl]oxychromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)
oxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one;3-(4-hydroxyphenyl)
-5,7-bis(oxidanyl)chromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;5-hydroxy-3-(4-h
ydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-
2-yl]oxy-chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H20O10.C15H10O5/c22-7-15-18(26)19(27)20(28)21(
31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9;16-9-3-1-8(2
-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,8,15,18-24,26-28H,7H2;1-7,
16-18H/t15-,18-,19+,20-,21-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JBPNHWKXMMYZDQ-VPMJRETHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "702.15847025"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C36H30O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "702.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=CO
C3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=CO
C3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 253, 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 "702.15847025"
}
},
count {
heavy-atom 51,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}