PC-Compounds ::= {
{
id {
id cid 5320835
},
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,
73,
74
},
element {
o,
o,
o,
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,
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,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
35,
36,
36,
37,
38,
39,
39,
40,
41,
42,
42,
43,
43
},
aid2 {
22,
26,
25,
27,
26,
30,
18,
59,
19,
60,
27,
31,
20,
61,
21,
62,
23,
63,
24,
64,
28,
65,
29,
66,
32,
40,
35,
71,
34,
41,
73,
44,
74,
19,
20,
45,
22,
46,
26,
47,
23,
24,
48,
28,
49,
25,
50,
27,
51,
29,
52,
53,
54,
55,
56,
57,
58,
32,
34,
35,
36,
33,
37,
38,
39,
37,
38,
67,
68,
69,
40,
41,
42,
43,
44,
70,
44,
72
},
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,
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,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 18,
above 4,
top 19,
bottom 20,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 18,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 26,
bottom 18,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 23,
bottom 24,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 19,
bottom 28,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 21,
bottom 25,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 27,
bottom 21,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 23,
bottom 29,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 3,
bottom 20,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 6,
bottom 24,
below 54,
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,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 137953, 10, -4 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 42308, 10, -4 },
{ 59889, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5091, 10, -3 },
{ 68831, 10, -4 },
{ 5083, 10, -3 },
{ 59851, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 117341, 10, -4 },
{ 97942, 10, -4 },
{ 126002, 10, -4 },
{ 6001, 10, -3 },
{ 106603, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 125307, 10, -4 },
{ 133278, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 117341, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 143322, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 74236, 10, -4 },
{ 111972, 10, -4 },
{ 45449, 10, -4 },
{ 36904, 10, -4 },
{ 54532, 10, -4 }
},
y {
{ -5357, 10, -4 },
{ -25357, 10, -4 },
{ -5357, 10, -4 },
{ -35357, 10, -4 },
{ -25357, 10, -4 },
{ -10357, 10, -4 },
{ -25357, 10, -4 },
{ -40357, 10, -4 },
{ -50357, 10, -4 },
{ -20357, 10, -4 },
{ -10357, 10, -4 },
{ -35357, 10, -4 },
{ 19643, 10, -4 },
{ 9643, 10, -4 },
{ 4643, 10, -4 },
{ 19612, 10, -4 },
{ 50336, 10, -4 },
{ -25357, 10, -4 },
{ -20357, 10, -4 },
{ -20357, 10, -4 },
{ -35357, 10, -4 },
{ -10357, 10, -4 },
{ -40357, 10, -4 },
{ -25357, 10, -4 },
{ -35357, 10, -4 },
{ -10357, 10, -4 },
{ -20357, 10, -4 },
{ -5357, 10, -4 },
{ -40357, 10, -4 },
{ 4643, 10, -4 },
{ -5357, 10, -4 },
{ 9643, 10, -4 },
{ 4643, 10, -4 },
{ 9643, 10, -4 },
{ 4643, 10, -4 },
{ -10357, 10, -4 },
{ 9643, 10, -4 },
{ -5357, 10, -4 },
{ 19643, 10, -4 },
{ 24643, 10, -4 },
{ 24712, 10, -4 },
{ 35058, 10, -4 },
{ 35128, 10, -4 },
{ 40336, 10, -4 },
{ -28457, 10, -4 },
{ -26557, 10, -4 },
{ -26557, 10, -4 },
{ -41557, 10, -4 },
{ -4157, 10, -4 },
{ -43457, 10, -4 },
{ -28457, 10, -4 },
{ -32257, 10, -4 },
{ -4157, 10, -4 },
{ -17257, 10, -4 },
{ -607, 10, -4 },
{ -607, 10, -4 },
{ -45106, 10, -4 },
{ -45106, 10, -4 },
{ -38457, 10, -4 },
{ -31557, 10, -4 },
{ -31557, 10, -4 },
{ -46557, 10, -4 },
{ -53457, 10, -4 },
{ -23457, 10, -4 },
{ -7257, 10, -4 },
{ -38457, 10, -4 },
{ -16557, 10, -4 },
{ 15843, 10, -4 },
{ -8457, 10, -4 },
{ 38096, 10, -4 },
{ 15843, 10, -4 },
{ 38207, 10, -4 },
{ 2265, 10, -3 },
{ 53457, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
30,
30,
31,
31,
33,
33,
34,
35,
36,
39,
39,
40,
41,
42,
43
},
aid2 {
32,
40,
4,
5,
7,
8,
28,
9,
10,
29,
3,
6,
32,
34,
35,
36,
37,
38,
39,
37,
38,
40,
41,
42,
43,
44,
44
}
}
}
}
}
},
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 { 104, 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 17
},
{
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 11
},
{
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 '00000371E0783E000000000000000000000000000000000000003468
81020000000000814000001A00000800000C14B09803300E800006008802A05200020208002420
000888014688C81D373686351EA27963A5E0150FB907C8ECBCCE20000108000840004000021000
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 "5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-[(2S,3R,4S,5S,6R)-3,
4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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 "5,7-dihydroxy-2-[3-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trih
ydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)-2-oxanyl]oxy]-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 "5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]
-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hy
droxymethyl)oxan-2-yl]oxychromen-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 "5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydro
xy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 "3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)
oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxa
n-2-yl]oxy-3-oxidanyl-phenyl]-5,7-bis(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 "5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihy
droxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-tr
ihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-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/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-
12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(3
7)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,1
8-,20+,21+,22-,23-,26-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RPVIQWDFJPYNJM-DEFKTLOSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -14, 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 "626.14829948"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H30O17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "626.5"
},
{
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=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C
O)O)O)O)O)OC5C(C(C(C(O5)CO)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)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 { 286, 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 "626.14829948"
}
},
count {
heavy-atom 44,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 36
}
}
}