PC-Compounds ::= {
{
id {
id cid 57580725
},
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,
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,
c,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
25,
25,
25,
27,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33
},
aid2 {
26,
28,
34,
55,
9,
10,
15,
11,
16,
38,
10,
17,
25,
28,
49,
26,
27,
50,
12,
13,
11,
14,
14,
35,
18,
19,
36,
17,
37,
20,
21,
39,
26,
40,
27,
41,
23,
42,
24,
43,
23,
24,
28,
44,
45,
29,
46,
47,
48,
30,
31,
32,
51,
33,
52,
34,
53,
34,
54
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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 {
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 90084, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 90084, 10, -4 },
{ 63301, 10, -4 },
{ 9592, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 57932, 10, -4 },
{ 57932, 10, -4 },
{ 9201, 10, -3 },
{ 77331, 10, -4 },
{ 10212, 10, -3 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 71962, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 6595, 10, -3 },
{ -905, 10, -3 },
{ -6905, 10, -3 },
{ 3095, 10, -3 },
{ 595, 10, -3 },
{ 17903, 10, -4 },
{ -2405, 10, -3 },
{ 6595, 10, -3 },
{ 3595, 10, -3 },
{ 2095, 10, -3 },
{ 1595, 10, -3 },
{ 3095, 10, -3 },
{ 4595, 10, -3 },
{ 2095, 10, -3 },
{ 33997, 10, -4 },
{ 95, 10, -3 },
{ 2595, 10, -3 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ -905, 10, -3 },
{ 595, 10, -3 },
{ -905, 10, -3 },
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ -2905, 10, -3 },
{ 6095, 10, -3 },
{ 6095, 10, -3 },
{ -1405, 10, -3 },
{ -3905, 10, -3 },
{ -4405, 10, -3 },
{ -4405, 10, -3 },
{ -5405, 10, -3 },
{ -5405, 10, -3 },
{ -5905, 10, -3 },
{ 3405, 10, -3 },
{ 1785, 10, -3 },
{ 3989, 10, -3 },
{ 285, 10, -3 },
{ 2595, 10, -3 },
{ 4785, 10, -3 },
{ 4785, 10, -3 },
{ -1215, 10, -3 },
{ 1215, 10, -3 },
{ -2025, 10, -3 },
{ 405, 10, -3 },
{ -23224, 10, -4 },
{ -30127, 10, -4 },
{ 6405, 10, -3 },
{ -2715, 10, -3 },
{ 7215, 10, -3 },
{ -4095, 10, -3 },
{ -4095, 10, -3 },
{ -5715, 10, -3 },
{ -5715, 10, -3 },
{ -7215, 10, -3 }
},
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,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
4,
6,
6,
8,
8,
9,
10,
11,
12,
13,
13,
15,
16,
16,
18,
19,
20,
21,
22,
22,
29,
29,
30,
31,
32,
33
},
aid2 {
9,
10,
15,
10,
17,
26,
27,
12,
11,
14,
14,
18,
19,
17,
20,
21,
26,
27,
23,
24,
23,
24,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 798, 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 4
},
{
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 6
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C60
8100000000005801F400001E00100800000C0CC19F043DF69FCC1A00A8033777740082802D3532
A009D8A13E7CD8886EF2C29D939471086CD613C8D9A798D9029E28000000000000005000000000
000000000000000000'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-hydroxyphenyl)methyl]-4-[[5-(2-oxo-1H-pyridin-4-yl)i
midazo[1,2-a]pyridin-8-yl]amino]benzamide"
},
{
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-hydroxyphenyl)methyl]-4-[[5-(2-oxo-1H-pyridin-4-yl)-
8-imidazo[1,2-a]pyridinyl]amino]benzamide"
},
{
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-hydroxyphenyl)methyl]-4-[[5-(2-oxo-1H-
pyridin-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide"
},
{
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-hydroxyphenyl)methyl]-4-[[5-(2-oxo-1H-pyridin-4-yl)i
midazo[1,2-a]pyridin-8-yl]amino]benzamide"
},
{
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-hydroxyphenyl)methyl]-4-[[5-(2-oxidanylidene-1H-pyri
din-4-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide"
},
{
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-hydroxybenzyl)-4-[[5-(2-keto-1H-pyridin-4-yl)imidazo[
1,2-a]pyridin-8-yl]amino]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H21N5O3/c32-21-7-1-17(2-8-21)16-29-26(34)18-3-
5-20(6-4-18)30-22-9-10-23(31-14-13-28-25(22)31)19-11-12-27-24(33)15-19/h1-15,3
0,32H,16H2,(H,27,33)(H,29,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MJHCEIVPBUCHRQ-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 { 32, 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 "451.16443955"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H21N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "451.5"
},
{
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(=CC=C1CNC(=O)C2=CC=C(C=C2)NC3=CC=C(N4C3=NC=C4)C5=CC(
=O)NC=C5)O"
},
{
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(=CC=C1CNC(=O)C2=CC=C(C=C2)NC3=CC=C(N4C3=NC=C4)C5=CC(
=O)NC=C5)O"
},
{
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 { 108, 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 "451.16443955"
}
},
count {
heavy-atom 34,
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
}
}
}