PC-Compounds ::= {
{
id {
id cid 20967491
},
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
},
element {
o,
o,
o,
o,
n,
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,
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,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
16,
16,
17,
18,
18,
18,
19,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
15,
24,
33,
20,
31,
9,
15,
35,
10,
11,
18,
20,
40,
19,
31,
45,
10,
14,
16,
13,
15,
14,
17,
20,
19,
22,
34,
17,
36,
37,
21,
38,
39,
23,
24,
26,
25,
41,
27,
42,
28,
27,
43,
29,
44,
46,
30,
47,
30,
48,
49,
32,
50,
51,
52,
53,
54,
55
},
order {
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 115981, 10, -4 },
{ 45961, 10, -4 },
{ 63397, 10, -4 },
{ 115981, 10, -4 },
{ 9866, 10, -3 },
{ 9866, 10, -3 },
{ 54679, 10, -4 },
{ 10732, 10, -3 },
{ 9, 10, 0 },
{ 9, 10, 0 },
{ 10732, 10, -3 },
{ 72, 10, -1 },
{ 115981, 10, -4 },
{ 8106, 10, -3 },
{ 10732, 10, -3 },
{ 8106, 10, -3 },
{ 72, 10, -1 },
{ 46038, 10, -4 },
{ 115981, 10, -4 },
{ 63359, 10, -4 },
{ 37359, 10, -4 },
{ 124641, 10, -4 },
{ 124641, 10, -4 },
{ 3732, 10, -3 },
{ 133301, 10, -4 },
{ 28718, 10, -4 },
{ 133301, 10, -4 },
{ 28641, 10, -4 },
{ 20038, 10, -4 },
{ 2, 10, 0 },
{ 10732, 10, -3 },
{ 9866, 10, -3 },
{ 45923, 10, -4 },
{ 81132, 10, -4 },
{ 9866, 10, -3 },
{ 81132, 10, -4 },
{ 66642, 10, -4 },
{ 42071, 10, -4 },
{ 50042, 10, -4 },
{ 54655, 10, -4 },
{ 124641, 10, -4 },
{ 124641, 10, -4 },
{ 13867, 10, -3 },
{ 28742, 10, -4 },
{ 101951, 10, -4 },
{ 13867, 10, -3 },
{ 28617, 10, -4 },
{ 14681, 10, -4 },
{ 14619, 10, -4 },
{ 10176, 10, -3 },
{ 93291, 10, -4 },
{ 9556, 10, -3 },
{ 52123, 10, -4 },
{ 45899, 10, -4 },
{ 39723, 10, -4 }
},
y {
{ -19879, 10, -4 },
{ -188, 10, -4 },
{ -30121, 10, -4 },
{ 30121, 10, -4 },
{ -19879, 10, -4 },
{ 121, 10, -4 },
{ -15154, 10, -4 },
{ 15121, 10, -4 },
{ -14879, 10, -4 },
{ -4879, 10, -4 },
{ -4879, 10, -4 },
{ -15087, 10, -4 },
{ 121, 10, -4 },
{ -20226, 10, -4 },
{ -14879, 10, -4 },
{ 467, 10, -4 },
{ -4671, 10, -4 },
{ -20188, 10, -4 },
{ 10121, 10, -4 },
{ -20121, 10, -4 },
{ -15221, 10, -4 },
{ -4879, 10, -4 },
{ 15121, 10, -4 },
{ -5221, 10, -4 },
{ 121, 10, -4 },
{ -20254, 10, -4 },
{ 10121, 10, -4 },
{ -254, 10, -4 },
{ -15288, 10, -4 },
{ -5288, 10, -4 },
{ 25121, 10, -4 },
{ 30121, 10, -4 },
{ 9812, 10, -4 },
{ -26426, 10, -4 },
{ -26079, 10, -4 },
{ 6667, 10, -4 },
{ -155, 10, -3 },
{ -24952, 10, -4 },
{ -24922, 10, -4 },
{ -8954, 10, -4 },
{ -11079, 10, -4 },
{ 21321, 10, -4 },
{ -2979, 10, -4 },
{ -26454, 10, -4 },
{ 12021, 10, -4 },
{ 13221, 10, -4 },
{ 5946, 10, -4 },
{ -18408, 10, -4 },
{ -2209, 10, -4 },
{ 3549, 10, -3 },
{ 33221, 10, -4 },
{ 24751, 10, -4 },
{ 9836, 10, -4 },
{ 16012, 10, -4 },
{ 9788, 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,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
9,
9,
10,
11,
12,
12,
13,
13,
16,
19,
21,
21,
22,
23,
24,
25,
26,
28,
29
},
aid2 {
9,
15,
10,
11,
10,
14,
16,
15,
14,
17,
19,
22,
17,
23,
24,
26,
25,
27,
28,
27,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 77, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB8000000000000000000000000000000000000003060
C1000000000000815000001E00100000000C0CC1980632C682C00400A803257254008208002522
000888812E7CD80C66B2C4B59B94312866D611C8E9879CC9A09E08000040000A00201000008000
140040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxo-4H
-quinoxaline-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxo-4H
-quinoxaline-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3
-oxo-4H-quinoxaline-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxo-4H
-quinoxaline-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxidan
ylidene-4H-quinoxaline-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-acetamidophenyl)-3-keto-N-o-anisyl-4H-quinoxaline-6-c
arboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H22N4O4/c1-15(30)27-19-9-5-4-8-18(19)23-25(32)
29-21-13-16(11-12-20(21)28-23)24(31)26-14-17-7-3-6-10-22(17)33-2/h3-13H,14H2,1
-2H3,(H,26,31)(H,27,30)(H,29,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KPACAJAZVHBIPL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 23, 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 "442.16410520"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H22N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C(=O)NCC4=CC=CC=C4OC)N
C2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C(=O)NCC4=CC=CC=C4OC)N
C2=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 109, 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 "442.16410520"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}