PC-Compounds ::= {
{
id {
id cid 20881604
},
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
},
element {
o,
o,
o,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
16,
16,
17,
18,
19,
19,
21,
21,
22,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
15,
20,
26,
9,
15,
33,
10,
11,
20,
22,
40,
17,
26,
42,
25,
30,
10,
14,
16,
12,
15,
17,
19,
14,
18,
20,
32,
18,
34,
21,
35,
23,
36,
24,
37,
25,
38,
39,
24,
41,
43,
27,
28,
29,
44,
46,
47,
48,
31,
45,
31,
49,
50
},
order {
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 115981, 10, -4 },
{ 63397, 10, -4 },
{ 115981, 10, -4 },
{ 9866, 10, -3 },
{ 9866, 10, -3 },
{ 54679, 10, -4 },
{ 10732, 10, -3 },
{ 28718, 10, -4 },
{ 9, 10, 0 },
{ 9, 10, 0 },
{ 10732, 10, -3 },
{ 115981, 10, -4 },
{ 72, 10, -1 },
{ 8106, 10, -3 },
{ 10732, 10, -3 },
{ 8106, 10, -3 },
{ 115981, 10, -4 },
{ 72, 10, -1 },
{ 124641, 10, -4 },
{ 63359, 10, -4 },
{ 124641, 10, -4 },
{ 46038, 10, -4 },
{ 133301, 10, -4 },
{ 133301, 10, -4 },
{ 37359, 10, -4 },
{ 10732, 10, -3 },
{ 3732, 10, -3 },
{ 9866, 10, -3 },
{ 28641, 10, -4 },
{ 20038, 10, -4 },
{ 2, 10, 0 },
{ 81132, 10, -4 },
{ 9866, 10, -3 },
{ 81132, 10, -4 },
{ 66642, 10, -4 },
{ 124641, 10, -4 },
{ 124641, 10, -4 },
{ 42071, 10, -4 },
{ 50042, 10, -4 },
{ 54655, 10, -4 },
{ 13867, 10, -3 },
{ 101951, 10, -4 },
{ 13867, 10, -3 },
{ 42678, 10, -4 },
{ 28617, 10, -4 },
{ 10176, 10, -3 },
{ 93291, 10, -4 },
{ 9556, 10, -3 },
{ 14681, 10, -4 },
{ 14619, 10, -4 }
},
y {
{ -19879, 10, -4 },
{ -30121, 10, -4 },
{ 30121, 10, -4 },
{ -19879, 10, -4 },
{ 121, 10, -4 },
{ -15154, 10, -4 },
{ 15121, 10, -4 },
{ -20254, 10, -4 },
{ -14879, 10, -4 },
{ -4879, 10, -4 },
{ -4879, 10, -4 },
{ 121, 10, -4 },
{ -15087, 10, -4 },
{ -20226, 10, -4 },
{ -14879, 10, -4 },
{ 467, 10, -4 },
{ 10121, 10, -4 },
{ -4671, 10, -4 },
{ -4879, 10, -4 },
{ -20121, 10, -4 },
{ 15121, 10, -4 },
{ -20188, 10, -4 },
{ 121, 10, -4 },
{ 10121, 10, -4 },
{ -15221, 10, -4 },
{ 25121, 10, -4 },
{ -5221, 10, -4 },
{ 30121, 10, -4 },
{ -254, 10, -4 },
{ -15288, 10, -4 },
{ -5288, 10, -4 },
{ -26426, 10, -4 },
{ -26079, 10, -4 },
{ 6667, 10, -4 },
{ -155, 10, -3 },
{ -11079, 10, -4 },
{ 21321, 10, -4 },
{ -24952, 10, -4 },
{ -24922, 10, -4 },
{ -8954, 10, -4 },
{ -2979, 10, -4 },
{ 12021, 10, -4 },
{ 13221, 10, -4 },
{ -21, 10, -2 },
{ 5946, 10, -4 },
{ 3549, 10, -3 },
{ 33221, 10, -4 },
{ 24751, 10, -4 },
{ -18408, 10, -4 },
{ -2209, 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 {
4,
4,
5,
5,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
16,
17,
19,
21,
23,
25,
27,
29,
30
},
aid2 {
9,
15,
10,
11,
25,
30,
10,
14,
16,
15,
17,
19,
14,
18,
18,
21,
23,
24,
24,
27,
29,
31,
31
}
}
}
}
}
},
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 { 724, 10, 0 }
},
{
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 5
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
8100000000000081D000001E00100000000C08C19E043EC092C81000A803357754008280203502
2008D8A13874D80860F2C09591942108609600C8C9871C89809E08000040000200201000008000
040040000000000000'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)-3-oxo-N-(2-pyridylmethyl)-4H-quinoxa
line-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)-3-oxo-N-(2-pyridinylmethyl)-4H-quino
xaline-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)-3-oxo-N-(pyridin-2-ylmethyl)-
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)-3-oxo-N-(pyridin-2-ylmethyl)-4H-quin
oxaline-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)-3-oxidanylidene-N-(pyridin-2-ylmethy
l)-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-(2-pyridylmethyl)-4H-quinox
aline-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H19N5O3/c1-14(29)26-18-8-3-2-7-17(18)21-23(31)
28-20-12-15(9-10-19(20)27-21)22(30)25-13-16-6-4-5-11-24-16/h2-12H,13H2,1H3,(H,
25,30)(H,26,29)(H,28,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZDWCKINFQBGCJW-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 { 13, 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 "413.14878949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H19N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.4"
},
{
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=N4)NC2
=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=N4)NC2
=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 { 113, 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 "413.14878949"
}
},
count {
heavy-atom 31,
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
}
}
}