PC-Compounds ::= {
{
id {
id cid 5274585
},
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
},
element {
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,
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,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
20,
20,
21,
22,
23,
23,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
33,
33
},
aid2 {
17,
18,
17,
20,
14,
40,
15,
41,
16,
42,
19,
43,
21,
24,
19,
22,
26,
49,
31,
50,
32,
51,
34,
52,
15,
16,
35,
17,
36,
18,
37,
38,
19,
39,
21,
22,
25,
23,
24,
26,
27,
28,
29,
30,
31,
44,
32,
45,
33,
46,
31,
47,
34,
34,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 16,
bottom 15,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 17,
bottom 14,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 14,
bottom 18,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 2,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 16,
bottom 19,
below 39,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 42308, 10, -4 },
{ 59889, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 5091, 10, -3 },
{ 68831, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 5083, 10, -3 },
{ 59851, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 7404, 10, -3 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 74236, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 45449, 10, -4 },
{ 94651, 10, -4 },
{ 36904, 10, -4 },
{ 54532, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 }
},
y {
{ -12857, 10, -4 },
{ -12857, 10, -4 },
{ -42857, 10, -4 },
{ -32857, 10, -4 },
{ -32857, 10, -4 },
{ -17857, 10, -4 },
{ 12143, 10, -4 },
{ -2857, 10, -4 },
{ -2857, 10, -4 },
{ 12112, 10, -4 },
{ 42836, 10, -4 },
{ 2143, 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 },
{ 17143, 10, -4 },
{ -2857, 10, -4 },
{ 17212, 10, -4 },
{ 27558, 10, -4 },
{ 2143, 10, -4 },
{ -12857, 10, -4 },
{ 27628, 10, -4 },
{ 32836, 10, -4 },
{ -2857, 10, -4 },
{ -17857, 10, -4 },
{ -12857, 10, -4 },
{ -35957, 10, -4 },
{ -34057, 10, -4 },
{ -24757, 10, -4 },
{ -11657, 10, -4 },
{ -11657, 10, -4 },
{ -45957, 10, -4 },
{ -29757, 10, -4 },
{ -39057, 10, -4 },
{ -14757, 10, -4 },
{ 30596, 10, -4 },
{ 8343, 10, -4 },
{ -15957, 10, -4 },
{ 30707, 10, -4 },
{ -24057, 10, -4 },
{ 1515, 10, -3 },
{ 45957, 10, -4 },
{ 8343, 10, -4 },
{ -24057, 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,
14,
15,
16,
17,
18,
20,
20,
22,
23,
23,
24,
25,
25,
26,
27,
28,
29,
30,
32,
33
},
aid2 {
21,
24,
3,
4,
5,
2,
19,
21,
22,
23,
24,
26,
27,
28,
29,
30,
31,
32,
33,
31,
34,
34
}
}
}
}
}
},
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 { 83, 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 13
},
{
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 8
},
{
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 4
},
{
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
81000000000000814000001A00000800000C14B09803300E800006008802A0D208020208002420
000888014688C81D373686351EA27961A5E0150FB907CAECBCCE20000108000840004000021000
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,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
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,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy
-4-oxo-1-benzopyran-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid"
},
{
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,3S,4S,5R,6S)-6-[2-(
3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane
-2-carboxylic acid"
},
{
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,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid"
},
{
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,3S,4S,5R,6S)-6-[2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(ox
idanyl)-4-oxidanylidene-chromen-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxyli
c acid"
},
{
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,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
4-keto-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(2
3)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19
,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DUBCCGAQYVUYEU-ZUGPOPFOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 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 "478.07474062"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H18O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "478.4"
},
{
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(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C
(=O)O)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 "C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([
C@H]([C@@H]([C@H](O4)C(=O)O)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 { 224, 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 "478.07474062"
}
},
count {
heavy-atom 34,
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
}
}
}