PC-Compounds ::= {
{
id {
id cid 69954705
},
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
},
element {
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,
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,
4,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
29,
30,
30,
30
},
aid2 {
11,
19,
12,
34,
13,
15,
37,
15,
16,
40,
16,
23,
29,
19,
28,
30,
12,
13,
15,
16,
31,
14,
17,
18,
21,
32,
22,
33,
20,
24,
25,
23,
35,
23,
36,
26,
38,
27,
39,
28,
41,
28,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 13,
bottom 12,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 16,
bottom 11,
below 31,
parity counterclockwise,
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
},
conformers {
{
x {
{ 431, 10, -2 },
{ 54376, 10, -4 },
{ 2078, 10, -3 },
{ 231, 10, -2 },
{ 31364, 10, -4 },
{ 57796, 10, -4 },
{ 4152, 10, -3 },
{ 2944, 10, -3 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 381, 10, -2 },
{ 44528, 10, -4 },
{ 2944, 10, -3 },
{ 2944, 10, -3 },
{ 331, 10, -2 },
{ 47948, 10, -4 },
{ 381, 10, -2 },
{ 2078, 10, -3 },
{ 531, 10, -2 },
{ 581, 10, -2 },
{ 381, 10, -2 },
{ 2078, 10, -3 },
{ 2944, 10, -3 },
{ 531, 10, -2 },
{ 681, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 681, 10, -2 },
{ 2078, 10, -3 },
{ 831, 10, -2 },
{ 46648, 10, -4 },
{ 43469, 10, -4 },
{ 1541, 10, -3 },
{ 58361, 10, -4 },
{ 43469, 10, -4 },
{ 1541, 10, -3 },
{ 2, 10, 0 },
{ 469, 10, -2 },
{ 712, 10, -2 },
{ 59917, 10, -4 },
{ 55, 10, -1 },
{ 793, 10, -2 },
{ 1768, 10, -3 },
{ 1541, 10, -3 },
{ 2388, 10, -3 },
{ 831, 10, -2 },
{ 893, 10, -2 },
{ 831, 10, -2 }
},
y {
{ 3981, 10, -4 },
{ 18565, 10, -4 },
{ 12641, 10, -4 },
{ 21301, 10, -4 },
{ 31149, 10, -4 },
{ 31435, 10, -4 },
{ 37359, 10, -4 },
{ -32359, 10, -4 },
{ 12641, 10, -4 },
{ -3066, 10, -3 },
{ 12641, 10, -4 },
{ 20302, 10, -4 },
{ 7641, 10, -4 },
{ -2359, 10, -4 },
{ 21301, 10, -4 },
{ 29698, 10, -4 },
{ -7359, 10, -4 },
{ -7359, 10, -4 },
{ 3981, 10, -4 },
{ -4679, 10, -4 },
{ -17359, 10, -4 },
{ -17359, 10, -4 },
{ -22359, 10, -4 },
{ -1334, 10, -3 },
{ -4679, 10, -4 },
{ -22, 10, -1 },
{ -1334, 10, -3 },
{ -22, 10, -1 },
{ -37359, 10, -4 },
{ -3066, 10, -3 },
{ 14475, 10, -4 },
{ -4259, 10, -4 },
{ -4259, 10, -4 },
{ 23314, 10, -4 },
{ -20459, 10, -4 },
{ -20459, 10, -4 },
{ 26671, 10, -4 },
{ -1334, 10, -3 },
{ 69, 10, -3 },
{ 37261, 10, -4 },
{ -27369, 10, -4 },
{ -1334, 10, -3 },
{ -3199, 10, -3 },
{ -40459, 10, -4 },
{ -42728, 10, -4 },
{ -3686, 10, -3 },
{ -3066, 10, -3 },
{ -2446, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
14,
14,
17,
18,
20,
20,
21,
22,
24,
25,
26,
27
},
aid2 {
1,
2,
17,
18,
21,
22,
24,
25,
23,
23,
26,
27,
28,
28
}
}
}
}
}
},
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 { 646, 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 10
},
{
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 3
},
{
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 '00000371E0783C000000000000000000000000000000000000003060
00000000000000014000001A00000800000C54A09802320E800006008802A0D208020208002420
000888014608C80D36368C351E82712025E0110BA987CBECFCCE20000000000000004000000000
000000000000000000'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,3R)-3-hydroxy-2-(4-methoxybenzoyl)-2-(4-methoxybenzoyl
)oxy-butanedioic 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 "(2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)-oxomethoxy]-2-[(4-m
ethoxyphenyl)-oxomethyl]butanedioic 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 "(2R,3R)-3-hydroxy-2-(4-methoxybenzoyl)-2-(4-
methoxybenzoyl)oxybutanedioic 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 "(2R,3R)-3-hydroxy-2-(4-methoxybenzoyl)-2-(4-methoxybenzoyl
)oxybutanedioic 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 "(2R,3R)-2-(4-methoxyphenyl)carbonyl-2-(4-methoxyphenyl)car
bonyloxy-3-oxidanyl-butanedioic 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 "(2R,3R)-3-hydroxy-2-p-anisoyl-2-p-anisoyloxy-succinic 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/C20H18O10/c1-28-13-7-3-11(4-8-13)15(21)20(19(26)2
7,16(22)17(23)24)30-18(25)12-5-9-14(29-2)10-6-12/h3-10,16,22H,1-2H3,(H,23,24)(
H,26,27)/t16-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BKBUVEBPAVWODB-JXFKEZNVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 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 "418.08999677"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H18O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "418.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C(=O)C(C(C(=O)O)O)(C(=O)O)OC(=O)C2=CC=C(C=C
2)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C(=O)[C@]([C@H](C(=O)O)O)(C(=O)O)OC(=O)C2=C
C=C(C=C2)OC"
},
{
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 { 157, 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 "418.08999677"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}