PC-Compounds ::= {
{
id {
id cid 443652
},
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
},
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,
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
},
charge {
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
32,
34,
34,
34,
35,
35,
35
},
aid2 {
16,
17,
17,
19,
13,
43,
14,
44,
15,
45,
18,
46,
20,
24,
25,
52,
31,
34,
32,
35,
30,
53,
33,
54,
14,
15,
36,
16,
37,
17,
38,
18,
39,
40,
41,
42,
20,
21,
23,
22,
47,
24,
25,
26,
27,
28,
29,
32,
48,
31,
49,
30,
50,
30,
51,
33,
33,
55,
56,
57,
58,
59,
60
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 14,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 13,
bottom 16,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 17,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 14,
bottom 18,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 2,
bottom 15,
below 40,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 42308, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 59889, 10, -4 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 5091, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 68831, 10, -4 },
{ 5083, 10, -3 },
{ 59851, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 74236, 10, -4 },
{ 45449, 10, -4 },
{ 36904, 10, -4 },
{ 54532, 10, -4 },
{ 117341, 10, -4 },
{ 118172, 10, -4 },
{ 111972, 10, -4 },
{ 105772, 10, -4 },
{ 100212, 10, -4 },
{ 108681, 10, -4 },
{ 106412, 10, -4 }
},
y {
{ -12857, 10, -4 },
{ -12857, 10, -4 },
{ -42857, 10, -4 },
{ -32857, 10, -4 },
{ -32857, 10, -4 },
{ -17857, 10, -4 },
{ 12143, 10, -4 },
{ 12112, 10, -4 },
{ 2143, 10, -4 },
{ -27857, 10, -4 },
{ 42836, 10, -4 },
{ -17857, 10, -4 },
{ -32857, 10, -4 },
{ -27857, 10, -4 },
{ -27857, 10, -4 },
{ -17857, 10, -4 },
{ -17857, 10, -4 },
{ -12857, 10, -4 },
{ -2857, 10, -4 },
{ 2143, 10, -4 },
{ 2143, 10, -4 },
{ 12143, 10, -4 },
{ -2857, 10, -4 },
{ 17143, 10, -4 },
{ 17212, 10, -4 },
{ -12857, 10, -4 },
{ 2143, 10, -4 },
{ 27558, 10, -4 },
{ 27628, 10, -4 },
{ 32836, 10, -4 },
{ -2857, 10, -4 },
{ -17857, 10, -4 },
{ -12857, 10, -4 },
{ 12143, 10, -4 },
{ -32857, 10, -4 },
{ -35957, 10, -4 },
{ -34057, 10, -4 },
{ -34057, 10, -4 },
{ -11657, 10, -4 },
{ -11657, 10, -4 },
{ -8107, 10, -4 },
{ -8107, 10, -4 },
{ -45957, 10, -4 },
{ -39057, 10, -4 },
{ -39057, 10, -4 },
{ -14757, 10, -4 },
{ -957, 10, -4 },
{ -15957, 10, -4 },
{ 8343, 10, -4 },
{ 30596, 10, -4 },
{ 30707, 10, -4 },
{ 1515, 10, -3 },
{ 45957, 10, -4 },
{ -14757, 10, -4 },
{ 12143, 10, -4 },
{ 18343, 10, -4 },
{ 12143, 10, -4 },
{ -38226, 10, -4 },
{ -35957, 10, -4 },
{ -27487, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
13,
14,
15,
16,
17,
19,
19,
21,
22,
22,
23,
23,
24,
25,
26,
27,
28,
29,
31,
32
},
aid2 {
20,
24,
3,
4,
5,
18,
2,
20,
21,
22,
24,
25,
26,
27,
28,
29,
32,
31,
30,
30,
33,
33
}
}
}
}
}
},
charge 1,
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 { 669, 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 "2021.10.14"
},
value ival 11
},
{
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 6
},
{
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 '00000371E0783C000000000000000000000000000000000000003468
8100000000000091F400001A00000800000C14B09803320EC00006408802A05200020208002420
000088014688C81D373686351EA27963A5E0150FB987CAECFCCE20000108000840004000021000
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 "(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimetho
xy-phenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol"
},
{
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 "(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimeth
oxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4S,5S,6R)-2-[5,7
-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxyme
thyl)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimetho
xyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4S,5S,6R)-2-[2-(3,5-dimethoxy-4-oxidanyl-phenyl)-5,
7-bis(oxidanyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimeth
oxy-phenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7
-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,
19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PXUQTDZNOHRWLI-OXUVVOBNSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "493.13460123"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H25O12+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "493.4"
},
{
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)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)
CO)O)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 "COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H](
[C@H]([C@@H]([C@H](O4)CO)O)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 { 18, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "493.13460123"
}
},
count {
heavy-atom 35,
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
}
}
}