PC-Compounds ::= {
{
id {
id cid 5281769
},
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
},
element {
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,
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,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
35,
35
},
aid2 {
13,
20,
15,
21,
17,
45,
18,
46,
19,
47,
19,
20,
21,
32,
58,
34,
59,
36,
60,
37,
61,
14,
16,
19,
15,
38,
39,
17,
40,
18,
41,
42,
18,
43,
44,
22,
23,
24,
48,
25,
49,
26,
50,
27,
51,
28,
29,
30,
31,
32,
52,
33,
53,
34,
54,
35,
55,
36,
36,
56,
37,
37,
57
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 16,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 14,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 18,
bottom 15,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 17,
bottom 16,
below 44,
parity counterclockwise,
type tetrahedral
},
planar {
left 22,
ltop 20,
lbottom 48,
right 24,
rtop 50,
rbottom 26,
parity opposite,
type planar
},
planar {
left 23,
ltop 21,
lbottom 49,
right 25,
rtop 51,
rbottom 27,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 102942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 82942, 10, -4 },
{ 97942, 10, -4 },
{ 117942, 10, -4 },
{ 71962, 10, -4 },
{ 157942, 10, -4 },
{ 2, 10, 0 },
{ 147942, 10, -4 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 92942, 10, -4 },
{ 112942, 10, -4 },
{ 71962, 10, -4 },
{ 117942, 10, -4 },
{ 63301, 10, -4 },
{ 127942, 10, -4 },
{ 54641, 10, -4 },
{ 132942, 10, -4 },
{ 45981, 10, -4 },
{ 142942, 10, -4 },
{ 127942, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 147942, 10, -4 },
{ 132942, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 142942, 10, -4 },
{ 2866, 10, -3 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 83913, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 92573, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 79842, 10, -4 },
{ 114842, 10, -4 },
{ 63301, 10, -4 },
{ 131042, 10, -4 },
{ 54641, 10, -4 },
{ 146042, 10, -4 },
{ 121742, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 129842, 10, -4 },
{ 3732, 10, -3 },
{ 161042, 10, -4 },
{ 2, 10, 0 },
{ 144842, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 595, 10, -4 },
{ -28065, 10, -4 },
{ -38065, 10, -4 },
{ -28065, 10, -4 },
{ 595, 10, -4 },
{ 9255, 10, -4 },
{ -8065, 10, -4 },
{ -13065, 10, -4 },
{ 26576, 10, -4 },
{ -23065, 10, -4 },
{ 43896, 10, -4 },
{ -43065, 10, -4 },
{ -8065, 10, -4 },
{ -13065, 10, -4 },
{ -23065, 10, -4 },
{ -13065, 10, -4 },
{ -28065, 10, -4 },
{ -23065, 10, -4 },
{ 595, 10, -4 },
{ 595, 10, -4 },
{ -23065, 10, -4 },
{ 9255, 10, -4 },
{ -28065, 10, -4 },
{ 9255, 10, -4 },
{ -23065, 10, -4 },
{ 17915, 10, -4 },
{ -28065, 10, -4 },
{ 17915, 10, -4 },
{ 26576, 10, -4 },
{ -23065, 10, -4 },
{ -38065, 10, -4 },
{ 26576, 10, -4 },
{ 35236, 10, -4 },
{ -28065, 10, -4 },
{ -43065, 10, -4 },
{ 35236, 10, -4 },
{ -38065, 10, -4 },
{ -7239, 10, -4 },
{ -14142, 10, -4 },
{ -19965, 10, -4 },
{ -14142, 10, -4 },
{ -7239, 10, -4 },
{ -31165, 10, -4 },
{ -19965, 10, -4 },
{ -41165, 10, -4 },
{ -24965, 10, -4 },
{ 5964, 10, -4 },
{ 14624, 10, -4 },
{ -34265, 10, -4 },
{ 3886, 10, -4 },
{ -16865, 10, -4 },
{ 12546, 10, -4 },
{ 26576, 10, -4 },
{ -16865, 10, -4 },
{ -41165, 10, -4 },
{ 40605, 10, -4 },
{ -49265, 10, -4 },
{ 21206, 10, -4 },
{ -16865, 10, -4 },
{ 49265, 10, -4 },
{ -49265, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
15,
17,
18,
26,
26,
27,
27,
28,
29,
30,
31,
32,
33,
34,
35
},
aid2 {
1,
2,
3,
4,
28,
29,
30,
31,
32,
33,
34,
35,
36,
36,
37,
37
}
}
}
}
}
},
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 { 887, 10, 0 }
},
{
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 12
},
{
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 7
},
{
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 '00000371E0783C000000000000000000000000000000000000003060
C0000000000000014000001A00000800000C54A09802300E80000600880220D208020200002020
000888014688C809363282311682700125C0110BB987CAEC3CCE20000100000040004200021000
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 "(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-e
noyl]oxy]-4,5-dihydroxy-cyclohexanecarboxylic 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 "(1R,3R,4S,5R)-1,3-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxopro
p-2-enoxy]-4,5-dihydroxy-1-cyclohexanecarboxylic 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 "(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carbox
ylic 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 "(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-e
noyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic 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 "(1R,3R,4S,5R)-1,3-bis[[(E)-3-[3,4-bis(oxidanyl)phenyl]prop
-2-enoyl]oxy]-4,5-bis(oxidanyl)cyclohexane-1-carboxylic 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 "(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl
]oxy]-4,5-dihydroxy-cyclohexanecarboxylic 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/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-2
0-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10
,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YDDUMTOHNYZQPO-RVXRWRFUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "516.12677620"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H24O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "516.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=
CC(=C(C=C3)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]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=
C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)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 { 211, 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 "516.12677620"
}
},
count {
heavy-atom 37,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}