PC-Compounds ::= {
{
id {
id cid 53383337
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33
},
aid2 {
11,
20,
10,
16,
26,
33,
8,
12,
16,
9,
10,
35,
18,
21,
10,
11,
34,
13,
14,
15,
17,
18,
22,
36,
37,
38,
39,
40,
41,
42,
43,
44,
21,
19,
45,
23,
20,
24,
25,
26,
27,
46,
28,
47,
29,
48,
30,
49,
31,
28,
50,
51,
30,
52,
53,
32,
54,
33,
55,
56
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 10,
bottom 11,
below 34,
parity any,
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
},
conformers {
{
x {
{ 64398, 10, -4 },
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 65026, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 2934, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 2068, 10, -3 },
{ 3434, 10, -3 },
{ 2434, 10, -3 },
{ 55321, 10, -4 },
{ 56351, 10, -4 },
{ 38, 10, -1 },
{ 66069, 10, -4 },
{ 71069, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 71069, 10, -4 },
{ 81069, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81069, 10, -4 },
{ 86069, 10, -4 },
{ 73116, 10, -4 },
{ 79808, 10, -4 },
{ 74808, 10, -4 },
{ 41291, 10, -4 },
{ 43369, 10, -4 },
{ 1758, 10, -3 },
{ 1531, 10, -3 },
{ 2378, 10, -3 },
{ 2897, 10, -3 },
{ 3744, 10, -3 },
{ 39709, 10, -4 },
{ 29709, 10, -4 },
{ 2124, 10, -3 },
{ 1897, 10, -3 },
{ 51736, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 67969, 10, -4 },
{ 84169, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 84169, 10, -4 },
{ 92269, 10, -4 },
{ 74405, 10, -4 },
{ 85974, 10, -4 },
{ 77329, 10, -4 }
},
y {
{ -7631, 10, -4 },
{ -6682, 10, -4 },
{ 3318, 10, -4 },
{ 33263, 10, -4 },
{ 3318, 10, -4 },
{ -21682, 10, -4 },
{ 23318, 10, -4 },
{ -6682, 10, -4 },
{ -26682, 10, -4 },
{ -11682, 10, -4 },
{ -11682, 10, -4 },
{ 8318, 10, -4 },
{ -31682, 10, -4 },
{ -35342, 10, -4 },
{ -18022, 10, -4 },
{ 8318, 10, -4 },
{ -21569, 10, -4 },
{ 18318, 10, -4 },
{ -23661, 10, -4 },
{ -15001, 10, -4 },
{ 18318, 10, -4 },
{ 2971, 10, -4 },
{ 23665, 10, -4 },
{ -32322, 10, -4 },
{ -15001, 10, -4 },
{ 23318, 10, -4 },
{ 811, 10, -3 },
{ 18526, 10, -4 },
{ -32322, 10, -4 },
{ -23661, 10, -4 },
{ 19251, 10, -4 },
{ 26682, 10, -4 },
{ 35342, 10, -4 },
{ -3582, 10, -4 },
{ -24782, 10, -4 },
{ -26313, 10, -4 },
{ -34782, 10, -4 },
{ -37051, 10, -4 },
{ -38442, 10, -4 },
{ -40712, 10, -4 },
{ -32242, 10, -4 },
{ -14922, 10, -4 },
{ -12652, 10, -4 },
{ -21122, 10, -4 },
{ -2571, 10, -3 },
{ -3228, 10, -4 },
{ 29864, 10, -4 },
{ -37691, 10, -4 },
{ -9632, 10, -4 },
{ 4989, 10, -4 },
{ 21647, 10, -4 },
{ -37691, 10, -4 },
{ -23661, 10, -4 },
{ 13186, 10, -4 },
{ 26034, 10, -4 },
{ 41006, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
5,
7,
7,
8,
11,
12,
12,
16,
17,
18,
19,
19,
20,
22,
23,
24,
25,
26,
27,
29,
31,
32
},
aid2 {
11,
20,
26,
33,
12,
16,
18,
21,
10,
17,
18,
22,
21,
19,
23,
20,
24,
25,
27,
28,
29,
30,
31,
28,
30,
32,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 791, 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 "2021.05.07"
},
value ival 5
},
{
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 '00000371E07B38000000000000000000000000000001224000003060
8000000000004881FC00001E00100000000CACE1980632C6C3C00440A803AD72D4048208002522
00088801AE7CD80E66BECCB5BB973928E6F611D8E98798D9A39E00000000000800200000000000
100040000000000000'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 "2-(benzofuran-2-yl)-N-tert-butyl-2-[3-(2-furyl)-2-oxo-quin
oxalin-1-yl]acetamide"
},
{
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 "2-(2-benzofuranyl)-N-tert-butyl-2-[3-(2-furanyl)-2-oxo-1-q
uinoxalinyl]acetamide"
},
{
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 "2-(1-benzofuran-2-yl)-N-tert-butyl-2-[3-(fur
an-2-yl)-2-oxoquinoxalin-1-yl]acetamide"
},
{
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 "2-(1-benzofuran-2-yl)-N-tert-butyl-2-[3-(furan-2-yl)-2-oxo
quinoxalin-1-yl]acetamide"
},
{
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 "2-(1-benzofuran-2-yl)-N-tert-butyl-2-[3-(furan-2-yl)-2-oxi
danylidene-quinoxalin-1-yl]ethanamide"
},
{
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 "2-(benzofuran-2-yl)-N-tert-butyl-2-[3-(2-furyl)-2-keto-qui
noxalin-1-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H23N3O4/c1-26(2,3)28-24(30)23(21-15-16-9-4-7-1
2-19(16)33-21)29-18-11-6-5-10-17(18)27-22(25(29)31)20-13-8-14-32-20/h4-15,23H,
1-3H3,(H,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZERBMZGAPGHQGE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.16885622"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H23N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)C(C1=CC2=CC=CC=C2O1)N3C4=CC=CC=C4N=C(C3=O)C5
=CC=CO5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)C(C1=CC2=CC=CC=C2O1)N3C4=CC=CC=C4N=C(C3=O)C5
=CC=CO5"
},
{
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 { 88, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.16885622"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}