PC-Compounds ::= {
{
id {
id cid 5280441
},
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
},
element {
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,
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,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
13,
15,
11,
39,
12,
40,
14,
41,
18,
24,
17,
43,
19,
45,
22,
46,
23,
31,
51,
12,
13,
32,
14,
33,
16,
34,
15,
35,
17,
36,
18,
19,
37,
38,
20,
21,
22,
23,
22,
42,
25,
25,
26,
44,
27,
28,
29,
47,
30,
48,
31,
49,
31,
50
},
order {
single,
single,
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,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 13,
bottom 12,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 14,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 16,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 12,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 17,
below 36,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6029, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 60174, 10, -4 },
{ 103914, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6029, 10, -3 },
{ 6935, 10, -3 },
{ 6935, 10, -3 },
{ 77991, 10, -4 },
{ 86671, 10, -4 },
{ 77953, 10, -4 },
{ 95312, 10, -4 },
{ 86594, 10, -4 },
{ 95273, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 50051, 10, -4 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 6538, 10, -3 },
{ 74708, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 86694, 10, -4 },
{ 72571, 10, -4 },
{ 100693, 10, -4 },
{ 8657, 10, -3 },
{ 109295, 10, -4 }
},
y {
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 4653, 10, -4 },
{ -35, 10, -1 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 35346, 10, -4 },
{ -10341, 10, -4 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 25347, 10, -4 },
{ 9792, 10, -4 },
{ 20208, 10, -4 },
{ 4758, 10, -4 },
{ 9725, 10, -4 },
{ -5241, 10, -4 },
{ 4692, 10, -4 },
{ -10275, 10, -4 },
{ -5308, 10, -4 },
{ -38, 10, -2 },
{ -262, 10, -2 },
{ -75, 10, -3 },
{ -281, 10, -2 },
{ -169, 10, -2 },
{ -26077, 10, -4 },
{ -19174, 10, -4 },
{ -81, 10, -2 },
{ -312, 10, -2 },
{ -381, 10, -2 },
{ 231, 10, -2 },
{ -381, 10, -2 },
{ 23329, 10, -4 },
{ 81, 10, -2 },
{ 381, 10, -2 },
{ 15925, 10, -4 },
{ -8321, 10, -4 },
{ 7771, 10, -4 },
{ -16475, 10, -4 },
{ -7262, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
11,
12,
13,
14,
15,
16,
16,
18,
19,
20,
20,
21,
23,
24,
26,
26,
27,
28,
29,
30
},
aid2 {
18,
24,
2,
3,
34,
4,
17,
18,
19,
20,
21,
22,
23,
22,
25,
25,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 69, 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 10
},
{
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 7
},
{
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 3
},
{
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 '00000371E0783C000000000000000000000000000000000000003460
81000000000000814000001A00000800000C14A098023006800006008802A05200000208002420
000888010608C80D373686351A827960A5E0150BB907C8ECFCCE20000208000800004000041000
100000000000000000'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-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-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-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-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-(4-hydroxyphenyl)-8-[(2S,3R,
4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chr
omen-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-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)oxan-2-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 "8-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)
oxan-2-yl]-2-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,
5-trihydroxy-6-methylol-tetrahydropyran-2-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/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-
11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,2
7-29H,7H2/t14-,17-,18+,19-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SGEWCQFRYRRZDC-VPRICQMDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 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 "432.10564683"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H20O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)
O)O)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 "C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 177, 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 "432.10564683"
}
},
count {
heavy-atom 31,
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 1,
tautomers -1
}
}
}