PC-Compounds ::= {
{
id {
id cid 16745534
},
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,
98,
99,
100
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
32,
33,
33,
33,
34,
35,
35,
36,
36,
37,
37,
39,
39,
39,
40,
40,
41,
44,
44,
45,
48,
49,
50,
50,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
59,
60,
60,
61,
61,
63,
64,
66,
67
},
aid2 {
31,
34,
28,
38,
30,
42,
29,
48,
34,
49,
41,
43,
37,
51,
36,
82,
38,
42,
43,
45,
83,
46,
84,
47,
85,
46,
48,
49,
51,
58,
92,
59,
93,
62,
94,
63,
95,
64,
96,
65,
97,
66,
98,
67,
99,
68,
100,
29,
31,
69,
30,
70,
34,
71,
37,
72,
33,
35,
36,
73,
38,
39,
74,
75,
40,
41,
43,
76,
77,
78,
46,
79,
80,
42,
44,
45,
47,
81,
47,
50,
52,
54,
55,
53,
56,
57,
60,
61,
59,
86,
58,
87,
64,
88,
63,
89,
62,
62,
67,
90,
66,
91,
65,
65,
68,
68
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double
}
},
stereo {
tetrahedral {
center 28,
above 2,
top 29,
bottom 31,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 28,
bottom 30,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 29,
bottom 34,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 28,
bottom 37,
below 72,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 33,
top 35,
bottom 36,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 32,
top 38,
bottom 39,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 1,
top 5,
bottom 30,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 8,
top 32,
bottom 43,
below 76,
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,
98,
99,
100
},
conformers {
{
x {
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{ 140533, 10, -4 }
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y {
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{ 11165, 10, -4 },
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{ 3387, 10, -3 },
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{ -9292, 10, -4 },
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{ 55544, 10, -4 },
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{ 21649, 10, -4 },
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{ -50901, 10, -4 },
{ -44578, 10, -4 },
{ -53743, 10, -4 },
{ -41976, 10, -4 },
{ -5922, 10, -3 },
{ 43299, 10, -4 },
{ 12388, 10, -4 },
{ 35652, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
28,
29,
30,
31,
32,
33,
34,
35,
35,
36,
40,
41,
44,
45,
50,
50,
52,
52,
53,
53,
54,
55,
56,
57,
58,
59,
60,
61,
63,
64,
66,
67
},
aid2 {
69,
4,
71,
37,
73,
39,
5,
40,
41,
8,
44,
45,
47,
47,
54,
55,
56,
57,
60,
61,
59,
58,
64,
63,
62,
62,
67,
66,
65,
65,
68,
68
}
}
}
}
}
},
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 { 188, 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 27
},
{
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 13
},
{
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 12
},
{
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 '00000371F07C3E000000000000000000000000000000000000003468
C1820000000000915400001A00000800000D14B09803300E80000600880220D208020208002420
000088014688C81D373286351AA27B23A5C0150FB987CBEEFCCEA0000108001840004000021000
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 "2-[(4S,5S,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-
trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxym
ethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17
-trien-11-yl]acetic acid"
},
{
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 "2-[(4S,5S,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-
trioxo-5,21-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-7-[[oxo-(3,4,5-trihydroxy
phenyl)methoxy]methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]heneicos
a-1(19),16(20),17-trien-11-yl]acetic acid"
},
{
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 "2-[(4S,5S,8R,11S,12S,13
S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihyd
roxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetra
cyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-
11-yl]acetic acid"
},
{
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 "2-[(4S,5S,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-
trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxym
ethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17
-trien-11-yl]acetic acid"
},
{
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 "2-[(4S,5S,8R,11S,12S,13S,21S)-13,17,18-tris(oxidanyl)-2,10
,14-tris(oxidanylidene)-5,21-bis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]-7-[[
3,4,5-tris(oxidanyl)phenyl]carbonyloxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7
.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]ethanoic acid"
},
{
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 "2-[(4S,5S,8R,11S,12S,13S,21S)-5,21-digalloyloxy-7-(galloyl
oxymethyl)-13,17,18-trihydroxy-2,10,14-triketo-3,6,9,15-tetraoxatetracyclo[10.
7.1.14,8.016,20]heneicosa-1(19),16(20),17-trien-11-yl]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9
-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46
)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8
-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t
14-,22?,24-,30-,31+,33-,34-,41-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YGVHOSGNOYKRIH-AAYPSMFASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 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 "956.11309574"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H32O27"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "956.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=
C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)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(C=C(C(=C1O)O)O)C(=O)OCC2[C@@H]3[C@@H]([C@@H]([C@@H](O
2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)
[C@@H](C(=O)O6)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 { 447, 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 "956.11309574"
}
},
count {
heavy-atom 68,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}