PC-Compounds ::= {
{
id {
id cid 67395879
},
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
},
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,
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,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
17,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
26,
26,
27,
28,
28,
29
},
aid2 {
17,
18,
25,
9,
14,
17,
18,
20,
37,
21,
27,
22,
45,
46,
25,
47,
48,
10,
30,
31,
11,
12,
15,
32,
16,
33,
15,
16,
18,
19,
21,
34,
35,
25,
24,
36,
22,
23,
38,
26,
28,
39,
27,
40,
29,
41,
43,
29,
42,
44
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 7404, 10, -3 },
{ 5672, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 9136, 10, -3 },
{ 85991, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -25, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 5, 10, 0 },
{ -35, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ 4, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 5, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, 0 },
{ 55, 10, -1 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 369, 10, -2 },
{ -219, 10, -2 },
{ 369, 10, -2 },
{ -369, 10, -2 },
{ 531, 10, -2 },
{ -531, 10, -2 },
{ -531, 10, -2 },
{ 612, 10, -2 },
{ -612, 10, -2 },
{ -381, 10, -2 },
{ -288, 10, -2 },
{ 231, 10, -2 },
{ 138, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
10,
10,
11,
12,
13,
13,
14,
14,
19,
20,
20,
22,
23,
24,
26,
28
},
aid2 {
21,
27,
11,
12,
15,
16,
15,
16,
19,
21,
24,
22,
23,
26,
28,
27,
29,
29
}
}
}
}
}
},
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 { 591, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 3
},
{
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 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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000000000000003C60
8000000000000001D000001E00100000000C08C19A043CC093C81000A802357754008280203512
2008D821B874D80860F2C095B1942108609600C8C9871888008E40000000000000208000000000
000040000000000000'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 "N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N
'-(3-pyridyl)oxamide"
},
{
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 "N'-[[4-[(2-aminoanilino)-oxomethyl]phenyl]methyl]-N
'-(3-pyridinyl)oxamide"
},
{
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 "N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl
]-N'-pyridin-3-yloxamide"
},
{
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 "N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N
'-pyridin-3-yloxamide"
},
{
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 "N'-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N
'-pyridin-3-yl-ethanediamide"
},
{
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 "N'-[4-[(2-aminophenyl)carbamoyl]benzyl]-N
'-(3-pyridyl)oxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H19N5O3/c22-17-5-1-2-6-18(17)25-20(28)15-9-7-1
4(8-10-15)13-26(21(29)19(23)27)16-4-3-11-24-12-16/h1-12H,13,22H2,(H2,23,27)(H,
25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NPCRSPMVNIDVFO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "389.14878949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H19N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "389.4"
},
{
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(=C1)N)NC(=O)C2=CC=C(C=C2)CN(C3=CN=CC=C3)C(=O)C(=
O)N"
},
{
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)N)NC(=O)C2=CC=C(C=C2)CN(C3=CN=CC=C3)C(=O)C(=
O)N"
},
{
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 { 131, 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 "389.14878949"
}
},
count {
heavy-atom 29,
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
}
}
}