PC-Compounds ::= {
{
id {
id cid 440308
},
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
},
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,
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,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
37,
37,
38,
38,
39,
40,
43,
44
},
aid2 {
22,
23,
21,
25,
19,
53,
20,
54,
23,
26,
24,
28,
25,
26,
28,
35,
61,
36,
62,
39,
63,
40,
64,
41,
65,
42,
66,
43,
67,
44,
68,
45,
69,
20,
21,
46,
22,
47,
23,
48,
24,
49,
50,
51,
52,
27,
29,
31,
32,
30,
33,
34,
37,
38,
36,
55,
35,
56,
40,
57,
39,
58,
41,
41,
44,
59,
43,
60,
42,
42,
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,
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 19,
above 3,
top 20,
bottom 21,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 19,
bottom 22,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 23,
bottom 19,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 20,
bottom 24,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 5,
bottom 21,
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,
68,
69
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 63301, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 134662, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 126002, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, 0 },
{ 35, 10, -1 },
{ 5, 10, -1 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -281, 10, -2 },
{ -262, 10, -2 },
{ -262, 10, -2 },
{ -38, 10, -2 },
{ -38, 10, -2 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ -381, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -138, 10, -2 },
{ -12, 10, -2 },
{ 231, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -231, 10, -2 },
{ -531, 10, -2 },
{ 381, 10, -2 },
{ 81, 10, -2 },
{ -462, 10, -2 },
{ 312, 10, -2 },
{ 369, 10, -2 },
{ 462, 10, -2 },
{ 531, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
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,
27,
27,
29,
29,
30,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
43,
44
},
aid2 {
3,
4,
2,
24,
5,
31,
32,
33,
34,
37,
38,
36,
35,
40,
39,
41,
41,
44,
43,
42,
42,
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 { 101, 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 10
},
{
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
000088010688C819373282351AA2710125C0150FB987CAEC3CCE20000108000040004000021000
008000000000000000'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 "[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxyb
enzoyl)oxy]tetrahydropyran-2-yl]methyl 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
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-
2-oxanyl]methyl 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 "[(2R,3S,4S,5R,6S)-3,4-d
ihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl
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 "[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxyb
enzoyl)oxy]oxan-2-yl]methyl 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 "[(2R,3S,4S,5R,6S)-3,4-bis(oxidanyl)-5,6-bis[[3,4,5-tris(ox
idanyl)phenyl]carbonyloxy]oxan-2-yl]methyl 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
[(2R,3S,4S,5R,6S)-5,6-digalloyloxy-3,4-dihydroxy-tetrahydropyran-2-yl]methyl
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/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-
17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15
(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,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 "LLENXGNWVNSBQG-VFTFQOQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 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 "636.09626391"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H24O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "636.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=
C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)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(C=C(C(=C1O)O)O)C(=O)OC[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)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 "636.09626391"
}
},
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
}
}
}