PC-Compounds ::= {
{
id {
id cid 69863442
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28
},
aid2 {
11,
13,
10,
11,
30,
13,
19,
33,
12,
22,
7,
8,
9,
10,
12,
11,
13,
14,
15,
29,
16,
17,
31,
18,
32,
21,
34,
20,
35,
20,
36,
23,
24,
37,
25,
38,
25,
39,
26,
40,
27,
41,
42,
28,
43,
28,
44,
45
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -219, 10, -2 },
{ 81, 10, -2 },
{ -219, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -19, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ -19, 10, -2 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ -69, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -19, 10, -2 },
{ 281, 10, -2 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ 81, 10, -2 },
{ -2, 10, 0 },
{ -281, 10, -2 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -131, 10, -2 },
{ -131, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 343, 10, -2 },
{ -5, 10, -1 },
{ 193, 10, -2 },
{ -131, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ -5, 10, -1 },
{ 193, 10, -2 },
{ 112, 10, -2 }
},
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,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
7,
8,
9,
9,
12,
14,
15,
16,
17,
18,
19,
19,
21,
22,
23,
24,
26,
27
},
aid2 {
10,
11,
12,
22,
7,
8,
10,
11,
14,
15,
16,
17,
18,
21,
20,
20,
23,
24,
25,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 655, 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 3
},
{
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 2
},
{
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 4
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
8100000000000001D000001E00100000000C08C19E043CC092C81000A803357754008280203102
2008D8A13864D80820EAC8D191842008609600C8C9071080C00E00000000000000000000000000
000000000000000000'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-oxo-N,4-diphenyl-5-(2-pyridyl)-1H-pyridine-3-carboxamide"
},
{
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-oxo-N,4-diphenyl-5-(2-pyridinyl)-1H-pyridine-3-carboxami
de"
},
{
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-oxo-N,4-diphenyl-5-pyridin-2-yl-1H-pyridin
e-3-carboxamide"
},
{
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-oxo-N,4-diphenyl-5-pyridin-2-yl-1H-pyridine-3-carboxamide"
},
{
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-oxidanylidene-N,4-diphenyl-5-pyridin-2-yl-1H-pyridine-3-
carboxamide"
},
{
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-keto-N,4-diphenyl-5-(2-pyridyl)-1H-pyridine-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H17N3O2/c27-22-21(23(28)26-17-11-5-2-6-12-17)2
0(16-9-3-1-4-10-16)18(15-25-22)19-13-7-8-14-24-19/h1-15H,(H,25,27)(H,26,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QWQDIKWSJCLBST-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 { 26, 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 "367.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C2=C(C(=O)NC=C2C3=CC=CC=N3)C(=O)NC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C2=C(C(=O)NC=C2C3=CC=CC=N3)C(=O)NC4=CC=CC=C4"
},
{
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 { 711, 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 "367.132076794"
}
},
count {
heavy-atom 28,
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
}
}
}