PC-Compounds ::= {
{
id {
id cid 5280746
},
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
},
element {
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,
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,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39
},
aid2 {
15,
19,
19,
23,
21,
22,
16,
54,
17,
55,
18,
56,
21,
26,
20,
57,
24,
58,
25,
59,
29,
33,
30,
63,
32,
40,
68,
18,
21,
41,
17,
23,
24,
19,
42,
20,
43,
44,
22,
45,
46,
25,
47,
48,
49,
50,
51,
52,
53,
27,
28,
29,
60,
30,
61,
31,
31,
32,
34,
34,
35,
62,
36,
37,
38,
64,
39,
65,
40,
66,
40,
67
},
order {
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,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 21,
bottom 18,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 17,
bottom 23,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 19,
bottom 16,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 20,
bottom 15,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 2,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 18,
bottom 22,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 7,
bottom 15,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 20,
bottom 25,
below 47,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 78376, 10, -4 },
{ 5135, 10, -3 },
{ 101818, 10, -4 },
{ 88546, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 1101, 10, -2 },
{ 25369, 10, -4 },
{ 8623, 10, -3 },
{ 51208, 10, -4 },
{ 60308, 10, -4 },
{ 120987, 10, -4 },
{ 6001, 10, -3 },
{ 93158, 10, -4 },
{ 86466, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 88158, 10, -4 },
{ 100589, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77671, 10, -4 },
{ 5967, 10, -3 },
{ 77551, 10, -4 },
{ 5979, 10, -3 },
{ 6891, 10, -3 },
{ 68948, 10, -4 },
{ 86269, 10, -4 },
{ 77628, 10, -4 },
{ 94948, 10, -4 },
{ 94987, 10, -4 },
{ 103589, 10, -4 },
{ 103666, 10, -4 },
{ 112269, 10, -4 },
{ 112307, 10, -4 },
{ 6001, 10, -3 },
{ 92455, 10, -4 },
{ 45981, 10, -4 },
{ 77655, 10, -4 },
{ 4269, 10, -3 },
{ 6538, 10, -3 },
{ 4269, 10, -3 },
{ 93822, 10, -4 },
{ 86242, 10, -4 },
{ 95703, 10, -4 },
{ 1035, 10, -2 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 101818, 10, -4 },
{ 83938, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 114707, 10, -4 },
{ 2, 10, 0 },
{ 83064, 10, -4 },
{ 54277, 10, -4 },
{ 77652, 10, -4 },
{ 45792, 10, -4 },
{ 8963, 10, -3 },
{ 103565, 10, -4 },
{ 10369, 10, -3 },
{ 117626, 10, -4 },
{ 121011, 10, -4 }
},
y {
{ -36796, 10, -4 },
{ -2185, 10, -3 },
{ -16796, 10, -4 },
{ -23432, 10, -4 },
{ -45644, 10, -4 },
{ -46796, 10, -4 },
{ -16796, 10, -4 },
{ -36796, 10, -4 },
{ -32033, 10, -4 },
{ -21796, 10, -4 },
{ 13829, 10, -4 },
{ 13996, 10, -4 },
{ 2893, 10, -3 },
{ 43696, 10, -4 },
{ -31796, 10, -4 },
{ -28432, 10, -4 },
{ -35863, 10, -4 },
{ -36796, 10, -4 },
{ -31796, 10, -4 },
{ -31796, 10, -4 },
{ -21796, 10, -4 },
{ -21796, 10, -4 },
{ -19771, 10, -4 },
{ -35123, 10, -4 },
{ -16796, 10, -4 },
{ -6796, 10, -4 },
{ -1553, 10, -4 },
{ -1553, 10, -4 },
{ 8863, 10, -4 },
{ 8863, 10, -4 },
{ 13896, 10, -4 },
{ 23896, 10, -4 },
{ 23829, 10, -4 },
{ 28863, 10, -4 },
{ 28796, 10, -4 },
{ 38796, 10, -4 },
{ 23763, 10, -4 },
{ 43762, 10, -4 },
{ 28729, 10, -4 },
{ 38729, 10, -4 },
{ -37996, 10, -4 },
{ -37468, 10, -4 },
{ -39896, 10, -4 },
{ -37987, 10, -4 },
{ -37996, 10, -4 },
{ -24896, 10, -4 },
{ -15596, 10, -4 },
{ -1725, 10, -3 },
{ -13875, 10, -4 },
{ -3894, 10, -3 },
{ -40597, 10, -4 },
{ -12046, 10, -4 },
{ -12046, 10, -4 },
{ -17232, 10, -4 },
{ -49793, 10, -4 },
{ -49896, 10, -4 },
{ -42996, 10, -4 },
{ -36181, 10, -4 },
{ -18696, 10, -4 },
{ -4611, 10, -4 },
{ -4611, 10, -4 },
{ 35063, 10, -4 },
{ 10979, 10, -4 },
{ 41916, 10, -4 },
{ 17563, 10, -4 },
{ 49962, 10, -4 },
{ 25608, 10, -4 },
{ 49896, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
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 {
11,
11,
15,
16,
17,
18,
19,
20,
21,
22,
26,
26,
27,
28,
29,
30,
31,
32,
33,
35,
35,
36,
37,
38,
39
},
aid2 {
29,
33,
1,
4,
5,
6,
1,
8,
7,
25,
27,
28,
29,
30,
31,
31,
32,
34,
34,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
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 { 923, 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 14
},
{
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 7
},
{
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 '00000371E0783C000000000000000000000000000001200000003460
81000000000000814000001A00000800000C54B09803300E800006008802A05200000208002420
000888010608C81D373686351AA27960A5E0150FB907C8ECACCE20000008000800004000001000
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 "7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxy
methyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran
-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)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 "7-[[(2S,3R,4S,5S,6R)-3-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydro
xymethyl)-2-oxolanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-5-hydr
oxy-2-(4-hydroxyphenyl)-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 "7-[(2S,3R,4S,5S,6R)-3-[
(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy
-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)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 "7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxy
methyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-
2-(4-hydroxyphenyl)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 "7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R)-4-(hyd
roxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-
(4-hydroxyphenyl)-5-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 "7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-methylol
-tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-
hydroxy-2-(4-hydroxyphenyl)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/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(
35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(
29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NTDLXWMIWOECHG-YRCFQSNFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -4, 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 "564.14790556"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H28O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "564.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C
=C5)O)O)CO)O)O)O)(CO)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[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2
OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)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 { 225, 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 "564.14790556"
}
},
count {
heavy-atom 40,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}