PC-Compounds ::= {
{
id {
id cid 55731189
},
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,
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
13,
13,
13,
15,
15,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
29,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
24,
32,
17,
28,
10,
17,
36,
12,
20,
38,
14,
18,
39,
12,
28,
14,
31,
11,
12,
15,
11,
16,
34,
14,
17,
21,
19,
35,
19,
37,
22,
23,
40,
25,
29,
30,
41,
26,
42,
27,
43,
26,
27,
28,
44,
45,
46,
47,
48,
49,
31,
50,
51,
33,
52,
53,
54,
55,
56
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
56
},
conformers {
{
x {
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 57932, 10, -4 },
{ 77331, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 77331, 10, -4 },
{ 57932, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 23291, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 136569, 10, -4 },
{ 128598, 10, -4 },
{ 138144, 10, -4 },
{ 146613, 10, -4 },
{ 144344, 10, -4 }
},
y {
{ -45, 10, -1 },
{ -1, 10, 0 },
{ 45, 10, -1 },
{ -1, 10, 0 },
{ 15, 10, -1 },
{ -25, 10, -1 },
{ 3, 10, 0 },
{ -4, 10, 0 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ 35, 10, -1 },
{ 15, 10, -1 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ 19, 10, -2 },
{ 262, 10, -2 },
{ -131, 10, -2 },
{ 19, 10, -2 },
{ 88, 10, -2 },
{ -188, 10, -2 },
{ 181, 10, -2 },
{ -269, 10, -2 },
{ -188, 10, -2 },
{ -431, 10, -2 },
{ 331, 10, -2 },
{ -269, 10, -2 },
{ -512, 10, -2 },
{ 20369, 10, -4 },
{ 119, 10, -2 },
{ 9631, 10, -4 },
{ -431, 10, -2 },
{ -512, 10, -2 },
{ -3525, 10, -3 },
{ -3525, 10, -3 },
{ -50369, 10, -4 },
{ -481, 10, -2 },
{ -39631, 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,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
9,
10,
10,
13,
13,
15,
16,
18,
18,
20,
21,
22,
23,
24,
24,
25,
30
},
aid2 {
12,
20,
12,
28,
14,
31,
11,
15,
11,
16,
14,
21,
19,
19,
22,
23,
25,
30,
26,
27,
26,
27,
28,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 759, 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 7
},
{
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
8100000000000001D000001E00100000000C0CE19A063FF692C81400A802377774008288293522
2009D8213E6CD88C26FAC4FD9B8639A8ECD413C8E9E7B8C1000E00400040000000000080008000
000000000000000000'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-(4-ethoxyanilino)-N-[3-(6-methyl-4-oxo-1H-pyrimidin-2-yl
)phenyl]pyridine-3-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-(4-ethoxyanilino)-N-[3-(6-methyl-4-oxo-1H-pyrimidin-2-yl
)phenyl]-3-pyridinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(4-ethoxyanilino)-N-[3-(6-methyl-4-oxo-1H-
pyrimidin-2-yl)phenyl]pyridine-3-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-(4-ethoxyanilino)-N-[3-(6-methyl-4-oxo-1H-pyrimidin-2-yl
)phenyl]pyridine-3-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-[(4-ethoxyphenyl)amino]-N-[3-(6-methyl-4-oxidanylidene-1
H-pyrimidin-2-yl)phenyl]pyridine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(4-keto-6-methyl-1H-pyrimidin-2-yl)phenyl]-2-(p-phene
tidino)nicotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H23N5O3/c1-3-33-20-11-9-18(10-12-20)28-24-21(8
-5-13-26-24)25(32)29-19-7-4-6-17(15-19)23-27-16(2)14-22(31)30-23/h4-15H,3H2,1-
2H3,(H,26,28)(H,29,32)(H,27,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HYROOOBKSBGWBQ-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 { 38, 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 "441.18008961"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H23N5O3"
},
{
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 "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NC3=CC=CC(=C3)C4=NC(=O)
C=C(N4)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NC3=CC=CC(=C3)C4=NC(=O)
C=C(N4)C"
},
{
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 { 105, 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 "441.18008961"
}
},
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
}
}
}