PC-Compounds ::= {
{
id {
id cid 5320800
},
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
8,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
35,
36,
36,
37,
38,
39,
39,
40,
40,
41,
41,
42,
43,
43,
44,
44,
45,
45,
46,
47,
48,
48,
49,
50,
50,
51,
51,
53,
53,
54,
54,
55,
55,
56,
56,
57,
59,
60,
61,
62,
64,
65
},
aid2 {
30,
31,
27,
33,
28,
34,
29,
35,
31,
37,
32,
38,
33,
34,
35,
37,
38,
46,
83,
47,
84,
49,
85,
52,
86,
57,
87,
58,
88,
59,
89,
60,
90,
61,
91,
62,
92,
63,
93,
64,
94,
65,
95,
66,
96,
67,
97,
28,
29,
68,
30,
69,
31,
70,
32,
71,
72,
73,
74,
36,
41,
43,
39,
45,
44,
40,
42,
46,
42,
48,
50,
51,
47,
53,
54,
55,
56,
49,
75,
52,
57,
58,
76,
52,
60,
77,
59,
78,
62,
79,
61,
80,
65,
81,
64,
82,
58,
63,
63,
66,
66,
67,
67
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double
}
},
stereo {
tetrahedral {
center 27,
above 2,
top 28,
bottom 29,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 27,
bottom 30,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 31,
bottom 27,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 1,
top 28,
bottom 32,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 5,
bottom 29,
below 72,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
conformers {
{
x {
{ 70649, 10, -4 },
{ 94313, 10, -4 },
{ 89654, 10, -4 },
{ 87229, 10, -4 },
{ 66525, 10, -4 },
{ 58264, 10, -4 },
{ 100385, 10, -4 },
{ 74654, 10, -4 },
{ 98541, 10, -4 },
{ 60601, 10, -4 },
{ 45676, 10, -4 },
{ 63033, 10, -4 },
{ 68625, 10, -4 },
{ 96612, 10, -4 },
{ 76827, 10, -4 },
{ 50204, 10, -4 },
{ 3572, 10, -3 },
{ 114654, 10, -4 },
{ 84654, 10, -4 },
{ 114481, 10, -4 },
{ 13021, 10, -3 },
{ 104654, 10, -4 },
{ 24749, 10, -4 },
{ 47018, 10, -4 },
{ 131255, 10, -4 },
{ 28223, 10, -4 },
{ 91725, 10, -4 },
{ 84654, 10, -4 },
{ 8601, 10, -3 },
{ 74995, 10, -4 },
{ 75922, 10, -4 },
{ 65335, 10, -4 },
{ 91725, 10, -4 },
{ 84654, 10, -4 },
{ 95616, 10, -4 },
{ 84654, 10, -4 },
{ 58864, 10, -4 },
{ 55676, 10, -4 },
{ 74995, 10, -4 },
{ 58264, 10, -4 },
{ 89654, 10, -4 },
{ 65335, 10, -4 },
{ 104526, 10, -4 },
{ 51204, 10, -4 },
{ 92132, 10, -4 },
{ 72144, 10, -4 },
{ 62795, 10, -4 },
{ 48163, 10, -4 },
{ 89514, 10, -4 },
{ 84654, 10, -4 },
{ 99654, 10, -4 },
{ 79452, 10, -4 },
{ 112913, 10, -4 },
{ 105049, 10, -4 },
{ 52941, 10, -4 },
{ 41807, 10, -4 },
{ 52755, 10, -4 },
{ 45389, 10, -4 },
{ 104654, 10, -4 },
{ 89654, 10, -4 },
{ 113959, 10, -4 },
{ 121823, 10, -4 },
{ 99654, 10, -4 },
{ 34147, 10, -4 },
{ 45281, 10, -4 },
{ 122346, 10, -4 },
{ 35883, 10, -4 },
{ 96539, 10, -4 },
{ 90801, 10, -4 },
{ 81842, 10, -4 },
{ 74995, 10, -4 },
{ 76919, 10, -4 },
{ 59716, 10, -4 },
{ 68435, 10, -4 },
{ 98102, 10, -4 },
{ 4383, 10, -3 },
{ 78454, 10, -4 },
{ 102754, 10, -4 },
{ 112589, 10, -4 },
{ 99849, 10, -4 },
{ 58768, 10, -4 },
{ 4073, 10, -3 },
{ 60348, 10, -4 },
{ 68156, 10, -4 },
{ 102595, 10, -4 },
{ 81194, 10, -4 },
{ 44221, 10, -4 },
{ 31353, 10, -4 },
{ 117754, 10, -4 },
{ 78454, 10, -4 },
{ 120005, 10, -4 },
{ 129886, 10, -4 },
{ 101554, 10, -4 },
{ 2, 10, 0 },
{ 42268, 10, -4 },
{ 136455, 10, -4 },
{ 293, 10, -2 }
},
y {
{ 1416, 10, -4 },
{ 11626, 10, -4 },
{ -13765, 10, -4 },
{ 20209, 10, -4 },
{ 13441, 10, -4 },
{ 1967, 10, -4 },
{ 26285, 10, -4 },
{ -22425, 10, -4 },
{ 35218, 10, -4 },
{ -2835, 10, -4 },
{ 11626, 10, -4 },
{ 45084, 10, -4 },
{ 46583, 10, -4 },
{ 52733, 10, -4 },
{ 58034, 10, -4 },
{ 50901, 10, -4 },
{ 36417, 10, -4 },
{ -39745, 10, -4 },
{ -57066, 10, -4 },
{ -3398, 10, -4 },
{ 27466, 10, -4 },
{ -57066, 10, -4 },
{ 997, 10, -4 },
{ -2554, 10, -3 },
{ 7493, 10, -4 },
{ -18699, 10, -4 },
{ 1967, 10, -4 },
{ -5104, 10, -4 },
{ 10284, 10, -4 },
{ -7693, 10, -4 },
{ 1002, 10, -3 },
{ -5104, 10, -4 },
{ 21285, 10, -4 },
{ -22425, 10, -4 },
{ 25655, 10, -4 },
{ 28356, 10, -4 },
{ 7013, 10, -4 },
{ 11626, 10, -4 },
{ 30944, 10, -4 },
{ 21285, 10, -4 },
{ -31085, 10, -4 },
{ 28356, 10, -4 },
{ 21115, 10, -4 },
{ 585, 10, -4 },
{ 35607, 10, -4 },
{ 40963, 10, -4 },
{ 38458, 10, -4 },
{ 23826, 10, -4 },
{ 45689, 10, -4 },
{ -39745, 10, -4 },
{ -31085, 10, -4 },
{ 48385, 10, -4 },
{ 2656, 10, -3 },
{ 11128, 10, -4 },
{ -9263, 10, -4 },
{ 4005, 10, -4 },
{ 41232, 10, -4 },
{ 33866, 10, -4 },
{ -39745, 10, -4 },
{ -48406, 10, -4 },
{ 6588, 10, -4 },
{ 2202, 10, -3 },
{ -48406, 10, -4 },
{ -2423, 10, -4 },
{ -15691, 10, -4 },
{ 12034, 10, -4 },
{ -12271, 10, -4 },
{ -5039, 10, -4 },
{ -5914, 10, -4 },
{ 14874, 10, -4 },
{ -16193, 10, -4 },
{ 1614, 10, -3 },
{ -7725, 10, -4 },
{ 265, 10, -4 },
{ 33934, 10, -4 },
{ 19391, 10, -4 },
{ -39745, 10, -4 },
{ -25716, 10, -4 },
{ 32752, 10, -4 },
{ 7752, 10, -4 },
{ -11384, 10, -4 },
{ 10111, 10, -4 },
{ 50673, 10, -4 },
{ 52765, 10, -4 },
{ 51105, 10, -4 },
{ 62435, 10, -4 },
{ 52528, 10, -4 },
{ 32016, 10, -4 },
{ -45115, 10, -4 },
{ -57066, 10, -4 },
{ -6214, 10, -4 },
{ 33657, 10, -4 },
{ -62435, 10, -4 },
{ -2988, 10, -4 },
{ -29525, 10, -4 },
{ 1087, 10, -3 },
{ -24805, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
27,
28,
29,
30,
31,
36,
36,
39,
40,
40,
41,
41,
42,
43,
43,
44,
44,
45,
46,
47,
48,
49,
50,
51,
53,
54,
55,
56,
57,
59,
60,
61,
62,
64,
65
},
aid2 {
68,
3,
4,
71,
5,
39,
45,
46,
42,
48,
50,
51,
47,
53,
54,
55,
56,
49,
52,
57,
58,
52,
60,
59,
62,
61,
65,
64,
58,
63,
63,
66,
66,
67,
67
}
}
}
}
}
},
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 { 177, 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 26
},
{
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 15
},
{
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 9
},
{
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 '00000371E07C3E000000000000000000000000000000000000003460
C1830000000000015400001A00000800000C14B09803300E80000600880220D208000200002420
000088010688C819273282351AA2710125C0150FB987CAECFCCEA0000108001840004000021000
308000000000000000'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 "[(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-diox
o-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9
.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate"
},
{
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 "3,4,5-trihydroxybenzoic acid
[(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[oxo-(3,
4,5-trihydroxyphenyl)methoxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tric
osa-4,6,8,10,12,14-hexaen-23-yl] ester"
},
{
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 "[(1S,19R,21S,22R,23R)-6
,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2
,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8
,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate"
},
{
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 "[(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-diox
o-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9
.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate"
},
{
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 "[(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexakis(oxidanyl)-3,1
6-bis(oxidanylidene)-21,22-bis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]-2,17,2
0-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]
3,4,5-tris(oxidanyl)benzoate"
},
{
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 "3,4,5-trihydroxybenzoic acid
[(1S,19R,21S,22R,23R)-21,22-digalloyloxy-6,7,8,11,12,13-hexahydroxy-3,16-dike
to-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-2
3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-3
3-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(6
1)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(4
6)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DPBVYZVSXAZMAY-UUUCSUBKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "938.10253106"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H30O26"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "938.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C
(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=
C(C(=C7)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[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3
)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)
O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)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 { 444, 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 "938.10253106"
}
},
count {
heavy-atom 67,
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
}
}
}