PC-Compounds ::= {
{
id {
id cid 59901036
},
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
},
element {
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
26,
27,
27
},
aid2 {
14,
23,
15,
24,
28,
44,
28,
7,
9,
8,
10,
8,
11,
13,
10,
14,
15,
12,
29,
16,
17,
16,
30,
18,
19,
31,
22,
32,
20,
33,
21,
34,
23,
35,
24,
36,
25,
37,
38,
39,
26,
27,
40,
41,
42,
28,
43
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 12,
lbottom 32,
right 22,
rtop 37,
rbottom 25,
parity opposite,
type planar
},
planar {
left 25,
ltop 22,
lbottom 26,
right 27,
rtop 43,
rbottom 28,
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
},
conformers {
{
x {
{ 130435, 10, -4 },
{ 122345, 10, -4 },
{ 25357, 10, -4 },
{ 34075, 10, -4 },
{ 103979, 10, -4 },
{ 103979, 10, -4 },
{ 95319, 10, -4 },
{ 95319, 10, -4 },
{ 112639, 10, -4 },
{ 112639, 10, -4 },
{ 86379, 10, -4 },
{ 77318, 10, -4 },
{ 86379, 10, -4 },
{ 121299, 10, -4 },
{ 121299, 10, -4 },
{ 77318, 10, -4 },
{ 68678, 10, -4 },
{ 122345, 10, -4 },
{ 130435, 10, -4 },
{ 132126, 10, -4 },
{ 137126, 10, -4 },
{ 59998, 10, -4 },
{ 137126, 10, -4 },
{ 132126, 10, -4 },
{ 51357, 10, -4 },
{ 51396, 10, -4 },
{ 42678, 10, -4 },
{ 34037, 10, -4 },
{ 86451, 10, -4 },
{ 86451, 10, -4 },
{ 71961, 10, -4 },
{ 68702, 10, -4 },
{ 117737, 10, -4 },
{ 131724, 10, -4 },
{ 134648, 10, -4 },
{ 143292, 10, -4 },
{ 59974, 10, -4 },
{ 143292, 10, -4 },
{ 134648, 10, -4 },
{ 45196, 10, -4 },
{ 5142, 10, -3 },
{ 57596, 10, -4 },
{ 42654, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -5933, 10, -4 },
{ 19945, 10, -4 },
{ -5408, 10, -4 },
{ -20375, 10, -4 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -10347, 10, -4 },
{ -5208, 10, -4 },
{ 10347, 10, -4 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 5208, 10, -4 },
{ -10241, 10, -4 },
{ -19945, 10, -4 },
{ 5933, 10, -4 },
{ -22024, 10, -4 },
{ 13364, 10, -4 },
{ -5275, 10, -4 },
{ -13364, 10, -4 },
{ 22024, 10, -4 },
{ -10308, 10, -4 },
{ -20308, 10, -4 },
{ -5342, 10, -4 },
{ -10375, 10, -4 },
{ -16546, 10, -4 },
{ 16546, 10, -4 },
{ 8329, 10, -4 },
{ -16442, 10, -4 },
{ -24094, 10, -4 },
{ -132, 10, -4 },
{ -27688, 10, -4 },
{ 12716, 10, -4 },
{ 925, 10, -4 },
{ -12716, 10, -4 },
{ 27688, 10, -4 },
{ -20332, 10, -4 },
{ -26508, 10, -4 },
{ -20284, 10, -4 },
{ 858, 10, -4 },
{ -8529, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
5,
5,
6,
6,
7,
7,
8,
9,
11,
12,
13,
14,
15,
18,
19,
20,
21
},
aid2 {
14,
23,
15,
24,
7,
9,
8,
10,
8,
11,
13,
10,
12,
16,
16,
18,
19,
20,
21,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 62, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
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 "2021.05.07"
},
value binary '00000371E07B38000000000000000000000000000001224000003C40
00000000000000B1FE00001E00000800000C0CA19E0232CCB2081640A803ACF2CC048288242732
20089821B67CD80E66FAC4B5BB9739A8E6C011D8F9C7DBD9A39E08000040000000201000008000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-[2,3-bis(2-furyl)quinoxalin-6-yl]-3-methyl-penta
-2,4-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-methylpent
a-2,4-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-[2,3-bis(furan-2-yl)quinoxalin-6-y
l]-3-methylpenta-2,4-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-methylpen
ta-2,4-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-methyl-pe
nta-2,4-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-[2,3-bis(2-furyl)quinoxalin-6-yl]-3-methyl-penta
-2,4-dienoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H16N2O4/c1-14(12-20(25)26)6-7-15-8-9-16-17(13-
15)24-22(19-5-3-11-28-19)21(23-16)18-4-2-10-27-18/h2-13H,1H3,(H,25,26)/b7-6+,1
4-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KZKXYJDZODHTEK-CKRYPDTRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.11100700"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H16N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CC(=O)O)C=CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CO3)C4=CC=CO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C(=C\C(=O)O)/C=C/C1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CO3)C4=CC
=CO4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 894, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.11100700"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}