PC-Compounds ::= {
{
id {
id cid 73568
},
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
},
element {
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,
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,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
32,
32,
33,
34,
34,
35,
36,
36,
37,
39,
41,
41,
42,
42,
43,
44
},
aid2 {
21,
23,
19,
25,
20,
53,
22,
54,
23,
28,
24,
29,
25,
28,
29,
33,
59,
35,
60,
37,
61,
38,
62,
39,
63,
40,
64,
43,
65,
44,
66,
45,
67,
20,
22,
46,
21,
47,
24,
48,
23,
49,
50,
51,
52,
26,
27,
32,
30,
33,
34,
31,
31,
35,
36,
37,
55,
38,
41,
42,
39,
40,
56,
38,
40,
44,
57,
43,
58,
45,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double
}
},
stereo {
tetrahedral {
center 19,
above 2,
top 20,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 19,
bottom 21,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 20,
bottom 24,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 23,
bottom 19,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 5,
bottom 22,
below 50,
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
},
conformers {
{
x {
{ 62828, 10, -4 },
{ 86492, 10, -4 },
{ 81832, 10, -4 },
{ 85502, 10, -4 },
{ 581, 10, -2 },
{ 50443, 10, -4 },
{ 92564, 10, -4 },
{ 431, 10, -2 },
{ 37855, 10, -4 },
{ 55211, 10, -4 },
{ 60803, 10, -4 },
{ 8879, 10, -3 },
{ 69005, 10, -4 },
{ 42382, 10, -4 },
{ 27898, 10, -4 },
{ 531, 10, -2 },
{ 231, 10, -2 },
{ 331, 10, -2 },
{ 83903, 10, -4 },
{ 76832, 10, -4 },
{ 67173, 10, -4 },
{ 78188, 10, -4 },
{ 681, 10, -2 },
{ 57514, 10, -4 },
{ 83903, 10, -4 },
{ 76832, 10, -4 },
{ 67173, 10, -4 },
{ 531, 10, -2 },
{ 47855, 10, -4 },
{ 57514, 10, -4 },
{ 50443, 10, -4 },
{ 84311, 10, -4 },
{ 64322, 10, -4 },
{ 48101, 10, -4 },
{ 54973, 10, -4 },
{ 40341, 10, -4 },
{ 81692, 10, -4 },
{ 71631, 10, -4 },
{ 44933, 10, -4 },
{ 37568, 10, -4 },
{ 381, 10, -2 },
{ 531, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 381, 10, -2 },
{ 88717, 10, -4 },
{ 82979, 10, -4 },
{ 67173, 10, -4 },
{ 75841, 10, -4 },
{ 68019, 10, -4 },
{ 51895, 10, -4 },
{ 60614, 10, -4 },
{ 78732, 10, -4 },
{ 91431, 10, -4 },
{ 9028, 10, -3 },
{ 36008, 10, -4 },
{ 35, 10, -1 },
{ 593, 10, -2 },
{ 52526, 10, -4 },
{ 60334, 10, -4 },
{ 94773, 10, -4 },
{ 73372, 10, -4 },
{ 364, 10, -2 },
{ 23531, 10, -4 },
{ 5, 10, 0 },
{ 2, 10, 0 },
{ 269, 10, -2 }
},
y {
{ -10477, 10, -4 },
{ -267, 10, -4 },
{ -25657, 10, -4 },
{ 5211, 10, -4 },
{ -1872, 10, -4 },
{ -9926, 10, -4 },
{ 14393, 10, -4 },
{ -10532, 10, -4 },
{ -267, 10, -4 },
{ 33192, 10, -4 },
{ 3469, 10, -3 },
{ 4084, 10, -3 },
{ 46142, 10, -4 },
{ 39008, 10, -4 },
{ 24524, 10, -4 },
{ -45173, 10, -4 },
{ -27853, 10, -4 },
{ -45174, 10, -4 },
{ -9926, 10, -4 },
{ -16997, 10, -4 },
{ -19585, 10, -4 },
{ -1608, 10, -4 },
{ -1872, 10, -4 },
{ -16997, 10, -4 },
{ 9393, 10, -4 },
{ 16464, 10, -4 },
{ 19052, 10, -4 },
{ -10532, 10, -4 },
{ -267, 10, -4 },
{ 16464, 10, -4 },
{ 9393, 10, -4 },
{ 23715, 10, -4 },
{ 29071, 10, -4 },
{ -19193, 10, -4 },
{ 26566, 10, -4 },
{ 11933, 10, -4 },
{ 33797, 10, -4 },
{ 36493, 10, -4 },
{ 29339, 10, -4 },
{ 21974, 10, -4 },
{ -19192, 10, -4 },
{ -27853, 10, -4 },
{ -36513, 10, -4 },
{ -27853, 10, -4 },
{ -36514, 10, -4 },
{ -16931, 10, -4 },
{ -17806, 10, -4 },
{ -28085, 10, -4 },
{ 413, 10, -3 },
{ 4327, 10, -4 },
{ -19617, 10, -4 },
{ -11628, 10, -4 },
{ -31026, 10, -4 },
{ 3398, 10, -4 },
{ 22041, 10, -4 },
{ 7499, 10, -4 },
{ -13823, 10, -4 },
{ -27852, 10, -4 },
{ 3878, 10, -3 },
{ 40872, 10, -4 },
{ 39213, 10, -4 },
{ 50543, 10, -4 },
{ 40636, 10, -4 },
{ 20124, 10, -4 },
{ -50543, 10, -4 },
{ -33222, 10, -4 },
{ -45174, 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
},
aid1 {
19,
20,
21,
22,
23,
26,
26,
27,
30,
30,
31,
32,
33,
34,
34,
35,
36,
37,
39,
41,
42,
43,
44
},
aid2 {
46,
3,
48,
4,
5,
27,
32,
33,
31,
35,
36,
37,
38,
41,
42,
39,
40,
38,
40,
44,
43,
45,
45
}
}
}
}
}
},
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 { 109, 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 18
},
{
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 3
},
{
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 '00000371E0783E000000000000000000000000000000000000003460
C1000000000000015000001A00000800000C14B09803300E80000600880220D208000200002420
000088010688C819373282351AA2710125C0150FB987CAECFCCEA0000108001840004000021000
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)-6,7,8,11,12,13,22,23-octahydroxy-3,1
6-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hex
aen-21-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)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-tri
oxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-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
,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-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)-6,7,8,11,12,13,22,23-octahydroxy-3,1
6-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hex
aen-21-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)-6,7,8,11,12,13,22,23-octakis(oxidany
l)-3,16-bis(oxidanylidene)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa
-4,6,8,10,12,14-hexaen-21-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)-6,7,8,11,12,13,22,23-octahydroxy-3,16-diketo-2,17,20-tr
ioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-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/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-2
2(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)
4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,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 "TUSDEZXZIZRFGC-XIGLUPEJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 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 "634.08061385"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H22O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "634.5"
},
{
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)O)OC(=O)C4=CC(=C
(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)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[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3
)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)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 { 311, 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 "634.08061385"
}
},
count {
heavy-atom 45,
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
}
}
}