PC-Compounds ::= {
{
id {
id cid 5281764
},
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
},
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,
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,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32
},
aid2 {
13,
17,
14,
18,
15,
47,
16,
48,
15,
16,
17,
18,
29,
49,
30,
50,
33,
51,
34,
52,
14,
15,
35,
16,
36,
21,
22,
23,
25,
27,
24,
26,
28,
23,
37,
24,
38,
39,
40,
29,
41,
30,
42,
31,
43,
32,
44,
33,
34,
33,
45,
34,
46
},
order {
single,
single,
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,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 15,
bottom 14,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
planar {
left 21,
ltop 17,
lbottom 37,
right 23,
rtop 39,
rbottom 19,
parity opposite,
type planar
},
planar {
left 22,
ltop 18,
lbottom 38,
right 24,
rtop 40,
rbottom 20,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 63301, 10, -4 },
{ 6538, 10, -3 },
{ 71962, 10, -4 },
{ 5672, 10, -3 },
{ 9136, 10, -3 },
{ 3732, 10, -3 },
{ 100021, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 5672, 10, -3 },
{ 71962, 10, -4 },
{ 5672, 10, -3 },
{ 9136, 10, -3 },
{ 45981, 10, -4 },
{ 108681, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 48059, 10, -4 }
},
y {
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 625, 10, -2 },
{ -625, 10, -2 },
{ 725, 10, -2 },
{ -725, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 425, 10, -2 },
{ -425, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ 575, 10, -2 },
{ -575, 10, -2 },
{ 575, 10, -2 },
{ -575, 10, -2 },
{ 625, 10, -2 },
{ -625, 10, -2 },
{ 56, 10, -2 },
{ -56, 10, -2 },
{ 306, 10, -2 },
{ -306, 10, -2 },
{ 294, 10, -2 },
{ -294, 10, -2 },
{ 444, 10, -2 },
{ -444, 10, -2 },
{ 444, 10, -2 },
{ -444, 10, -2 },
{ 606, 10, -2 },
{ -606, 10, -2 },
{ -6, 10, -2 },
{ 156, 10, -2 },
{ 594, 10, -2 },
{ -594, 10, -2 },
{ 756, 10, -2 },
{ -756, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
19,
19,
20,
20,
25,
26,
27,
28,
29,
30,
31,
32
},
aid2 {
1,
2,
25,
27,
26,
28,
29,
30,
31,
32,
33,
34,
33,
34
}
}
}
}
}
},
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 { 74, 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 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 6
},
{
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 11
},
{
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
00000000000000014000001A00000800000C14A09802300E80000600880220D208020200002020
000888014688C809263682311682700125E0110BB987C3C0100E20000100000040004000020000
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,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]o
xy]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)-2,3-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-en
oxy]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)-2,3-bis[[(E)-3-(3,4-dihydroxy
phenyl)prop-2-enoyl]oxy]butanedioic 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)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]o
xy]butanedioic 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)-2,3-bis[[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-eno
yl]oxy]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)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]s
uccinic 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/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-1
9(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26
H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YDDGKXBLOXEEMN-IABMMNSOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "474.07982601"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H18O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "474.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)
O)C(=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=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2
=CC(=C(C=C2)O)O)C(=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 { 208, 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 "474.07982601"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}