PC-Compounds ::= {
{
id {
id cid 6443484
},
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,
69,
70,
71,
72
},
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,
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,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
36,
37,
38,
39,
39,
40
},
aid2 {
19,
23,
21,
24,
15,
55,
16,
56,
17,
57,
18,
58,
23,
27,
24,
28,
20,
59,
22,
60,
25,
61,
26,
62,
35,
71,
37,
72,
16,
19,
41,
20,
42,
18,
21,
43,
22,
44,
25,
45,
23,
46,
26,
47,
24,
48,
49,
50,
51,
52,
53,
54,
29,
32,
30,
31,
33,
63,
35,
64,
36,
65,
37,
66,
38,
39,
35,
36,
40,
67,
38,
68,
40,
69,
70
},
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,
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 16,
bottom 19,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 20,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 18,
bottom 21,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 17,
bottom 22,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 15,
bottom 25,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 9,
top 23,
bottom 16,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 17,
bottom 26,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 24,
bottom 18,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 7,
bottom 20,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 8,
bottom 22,
below 50,
parity clockwise,
type tetrahedral
},
planar {
left 39,
ltop 33,
lbottom 69,
right 40,
rtop 70,
rbottom 34,
parity opposite,
type planar
}
},
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,
69,
70,
71,
72
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 9136, 10, -3 },
{ 5672, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 100021, 10, -4 },
{ 5672, 10, -3 },
{ 62565, 10, -4 },
{ 6655, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 68671, 10, -4 },
{ 108681, 10, -4 },
{ 7404, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 117341, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 80622, 10, -4 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ -35, 10, -1 },
{ 4, 10, 0 },
{ -55, 10, -1 },
{ -65, 10, -1 },
{ 65, 10, -1 },
{ 55, 10, -1 },
{ -35, 10, -1 },
{ 25, 10, -1 },
{ -55, 10, -1 },
{ 35, 10, -1 },
{ -25, 10, -1 },
{ 5, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ 55, 10, -1 },
{ 5, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ -4, 10, 0 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ 55, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -562, 10, -2 },
{ -581, 10, -2 },
{ 581, 10, -2 },
{ 562, 10, -2 },
{ -338, 10, -2 },
{ -562, 10, -2 },
{ 469, 10, -2 },
{ 431, 10, -2 },
{ -431, 10, -2 },
{ 319, 10, -2 },
{ -33923, 10, -4 },
{ -40826, 10, -4 },
{ 5975, 10, -3 },
{ 5975, 10, -3 },
{ -519, 10, -2 },
{ -681, 10, -2 },
{ 681, 10, -2 },
{ 612, 10, -2 },
{ -519, 10, -2 },
{ 381, 10, -2 },
{ -219, 10, -2 },
{ 531, 10, -2 },
{ -231, 10, -2 },
{ 312, 10, -2 },
{ 69, 10, -2 },
{ -231, 10, -2 },
{ -12, 10, -2 },
{ 12, 10, -2 },
{ -81, 10, -2 },
{ 81, 10, -2 },
{ 312, 10, -2 },
{ 12, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
27,
27,
28,
28,
29,
30,
31,
32,
33,
34,
34,
37
},
aid2 {
3,
4,
5,
6,
25,
9,
26,
10,
7,
8,
29,
32,
30,
31,
33,
35,
36,
37,
38,
35,
36,
38
}
}
}
}
}
},
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 { 816, 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 10
},
{
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 8
},
{
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 '00000371F0783C000000000000000000000000000000000000003468
81000000000000014000001A00000800000C14B09803300E800006008002204200000208002020
000888000608881D372286311AA27820A5C0150FB807C0E03C0E20000108000800004000021000
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 "(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3
R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]
vinyl]phenoxy]-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-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[[(2S,
3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]ethenyl]ph
enoxy]-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-[3-h
ydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,
6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]pheno
xy]-6-(hydroxymethyl)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-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3
R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phen
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 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(2S,3R,
4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-pheny
l]ethenyl]-3-oxidanyl-phenoxy]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-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3
R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]vinyl]
phenoxy]-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/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-
14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28
)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,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 "HPSWAEGGWLOOKT-VUNDNAJOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -8, 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 "568.17920569"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H32O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "568.5"
},
{
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=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4
C(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(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)
O)/C=C/C3=CC(=CC(=C3)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 { 239, 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 "568.17920569"
}
},
count {
heavy-atom 40,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}