PC-Compounds ::= {
{
id {
id cid 193876
},
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
},
element {
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,
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,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
36,
36,
36,
37,
37,
37
},
aid2 {
15,
16,
16,
18,
12,
45,
13,
47,
14,
48,
20,
21,
17,
53,
23,
57,
27,
58,
24,
35,
67,
13,
14,
38,
15,
39,
16,
40,
17,
41,
42,
43,
44,
19,
25,
20,
26,
22,
23,
28,
46,
24,
27,
24,
49,
27,
50,
29,
51,
52,
30,
31,
32,
54,
33,
55,
34,
56,
36,
37,
35,
59,
35,
60,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 13,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 12,
bottom 15,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 16,
bottom 12,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 17,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 2,
bottom 14,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 23,
bottom 28,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 24,
bottom 21,
below 49,
parity counterclockwise,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 8623, 10, -3 },
{ 25369, 10, -4 },
{ 77666, 10, -4 },
{ 51208, 10, -4 },
{ 60308, 10, -4 },
{ 120987, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77671, 10, -4 },
{ 77551, 10, -4 },
{ 86269, 10, -4 },
{ 6891, 10, -3 },
{ 77628, 10, -4 },
{ 68948, 10, -4 },
{ 5967, 10, -3 },
{ 8637, 10, -3 },
{ 5979, 10, -3 },
{ 94948, 10, -4 },
{ 86447, 10, -4 },
{ 94987, 10, -4 },
{ 103589, 10, -4 },
{ 95145, 10, -4 },
{ 103666, 10, -4 },
{ 112269, 10, -4 },
{ 112307, 10, -4 },
{ 95222, 10, -4 },
{ 103767, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6538, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 45981, 10, -4 },
{ 86293, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 7227, 10, -3 },
{ 54277, 10, -4 },
{ 92484, 10, -4 },
{ 88445, 10, -4 },
{ 2, 10, 0 },
{ 81102, 10, -4 },
{ 8963, 10, -3 },
{ 103565, 10, -4 },
{ 72309, 10, -4 },
{ 45792, 10, -4 },
{ 10369, 10, -3 },
{ 117626, 10, -4 },
{ 89023, 10, -4 },
{ 9527, 10, -3 },
{ 101422, 10, -4 },
{ 106908, 10, -4 },
{ 109112, 10, -4 },
{ 100626, 10, -4 },
{ 121011, 10, -4 }
},
y {
{ -16796, 10, -4 },
{ -16796, 10, -4 },
{ -46796, 10, -4 },
{ -36796, 10, -4 },
{ -36796, 10, -4 },
{ 13829, 10, -4 },
{ -21796, 10, -4 },
{ 38863, 10, -4 },
{ 13996, 10, -4 },
{ 2893, 10, -3 },
{ 43696, 10, -4 },
{ -36796, 10, -4 },
{ -31796, 10, -4 },
{ -31796, 10, -4 },
{ -21796, 10, -4 },
{ -21796, 10, -4 },
{ -16796, 10, -4 },
{ -6796, 10, -4 },
{ -1553, 10, -4 },
{ 8863, 10, -4 },
{ 23829, 10, -4 },
{ 13896, 10, -4 },
{ 28863, 10, -4 },
{ 23896, 10, -4 },
{ -1553, 10, -4 },
{ -6486, 10, -4 },
{ 8863, 10, -4 },
{ 28796, 10, -4 },
{ -16486, 10, -4 },
{ 38796, 10, -4 },
{ 23763, 10, -4 },
{ -21419, 10, -4 },
{ 43762, 10, -4 },
{ 28729, 10, -4 },
{ 38729, 10, -4 },
{ -31418, 10, -4 },
{ -16352, 10, -4 },
{ -39896, 10, -4 },
{ -37996, 10, -4 },
{ -37996, 10, -4 },
{ -15596, 10, -4 },
{ -24896, 10, -4 },
{ -12046, 10, -4 },
{ -12046, 10, -4 },
{ -49896, 10, -4 },
{ 30029, 10, -4 },
{ -42996, 10, -4 },
{ -42996, 10, -4 },
{ 31983, 10, -4 },
{ -4611, 10, -4 },
{ -7515, 10, -4 },
{ -644, 10, -4 },
{ -18696, 10, -4 },
{ -19627, 10, -4 },
{ 41916, 10, -4 },
{ 17563, 10, -4 },
{ 41983, 10, -4 },
{ 10979, 10, -4 },
{ 49962, 10, -4 },
{ 25608, 10, -4 },
{ -31466, 10, -4 },
{ -37618, 10, -4 },
{ -3137, 10, -3 },
{ -21697, 10, -4 },
{ -13211, 10, -4 },
{ -11007, 10, -4 },
{ 49896, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
18,
18,
19,
20,
21,
22,
23,
25,
28,
28,
30,
31,
33,
34
},
aid2 {
3,
4,
5,
17,
2,
19,
25,
20,
22,
28,
27,
8,
27,
30,
31,
33,
34,
35,
35
}
}
}
}
}
},
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 { 808, 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
81000000000000914000001A00000800000C14B09803320E800006008802A05200020208002420
000888014608C81D373686351AA27960A5E0150FB907C8ECFCCE20000208000800004000041000
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 "(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2
-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2
-yl]oxy-chroman-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 "(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2
-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3
,4-dihydro-2H-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 "(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-
(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,
4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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 "(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2
-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3
-dihydrochromen-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 "(2R,3R)-7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(o
xidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,5-bis(oxida
nyl)-2,3-dihydrochromen-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 "(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2
-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]ox
y-chroman-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(
30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3
-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GRDZTDZJQRPNCN-YIANMRPHSA-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, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "518.17881177"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H30O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "518.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(
C(O4)CO)O)O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)
O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C"
},
{
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 { 186, 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 "518.17881177"
}
},
count {
heavy-atom 37,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}