PC-Compounds ::= {
{
id {
id cid 49786678
},
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
},
element {
o,
o,
o,
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,
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,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
25,
31,
24,
28,
8,
9,
11,
9,
15,
12,
28,
37,
24,
29,
30,
13,
15,
12,
11,
14,
16,
32,
14,
17,
18,
33,
34,
20,
21,
19,
35,
22,
36,
23,
24,
25,
38,
26,
39,
23,
40,
41,
27,
27,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 122546, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 90084, 10, -4 },
{ 71962, 10, -4 },
{ 118974, 10, -4 },
{ 90084, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 93191, 10, -4 },
{ 63301, 10, -4 },
{ 9592, 10, -3 },
{ 54641, 10, -4 },
{ 102976, 10, -4 },
{ 86512, 10, -4 },
{ 106082, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 89619, 10, -4 },
{ 99404, 10, -4 },
{ 115867, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 128759, 10, -4 },
{ 112296, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 10212, 10, -3 },
{ 107116, 10, -4 },
{ 80445, 10, -4 },
{ 77331, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 85478, 10, -4 },
{ 10133, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 57932, 10, -4 },
{ 130038, 10, -4 },
{ 134826, 10, -4 },
{ 12748, 10, -3 },
{ 11691, 10, -3 },
{ 108155, 10, -4 },
{ 107681, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -1565, 10, -4 },
{ 17174, 10, -4 },
{ -41565, 10, -4 },
{ -1565, 10, -4 },
{ -14612, 10, -4 },
{ -26565, 10, -4 },
{ 34122, 10, -4 },
{ 1482, 10, -4 },
{ -11565, 10, -4 },
{ -1565, 10, -4 },
{ 3435, 10, -4 },
{ -16565, 10, -4 },
{ 10987, 10, -4 },
{ -11565, 10, -4 },
{ -6565, 10, -4 },
{ 3435, 10, -4 },
{ 1305, 10, -3 },
{ 1843, 10, -3 },
{ 22555, 10, -4 },
{ -1565, 10, -4 },
{ 13435, 10, -4 },
{ 27936, 10, -4 },
{ 29998, 10, -4 },
{ 24617, 10, -4 },
{ 3435, 10, -4 },
{ 18435, 10, -4 },
{ 13435, 10, -4 },
{ -31565, 10, -4 },
{ 36184, 10, -4 },
{ 41565, 10, -4 },
{ 3435, 10, -4 },
{ 9635, 10, -4 },
{ -14665, 10, -4 },
{ -6565, 10, -4 },
{ 8435, 10, -4 },
{ 17152, 10, -4 },
{ -29665, 10, -4 },
{ -7765, 10, -4 },
{ 16535, 10, -4 },
{ 3255, 10, -3 },
{ 35891, 10, -4 },
{ 24635, 10, -4 },
{ 16535, 10, -4 },
{ -28465, 10, -4 },
{ 30118, 10, -4 },
{ 37463, 10, -4 },
{ 42251, 10, -4 },
{ 45706, 10, -4 },
{ 4618, 10, -3 },
{ 37424, 10, -4 },
{ 8804, 10, -4 },
{ 6535, 10, -4 },
{ -1935, 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
},
aid1 {
4,
4,
4,
5,
5,
8,
9,
10,
10,
12,
13,
13,
16,
16,
17,
18,
19,
20,
21,
22,
25,
26
},
aid2 {
8,
9,
11,
9,
15,
15,
12,
11,
14,
14,
17,
18,
20,
21,
19,
22,
23,
25,
26,
23,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 63, 10, 1 }
},
{
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 4
},
{
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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB0000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000C0CC19F063FF69FCC1C00A8033777F40082882D3532
A009D8A13E7CD88C6EF2C4BD9B9431286CD613C8E9A798D9F29E80000300000000000000060000
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 "3-[8-formamido-6-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-
yl]-N,N-dimethyl-benzamide"
},
{
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 "3-[8-formamido-6-(3-methoxyphenyl)-3-imidazo[1,2-a]pyridin
yl]-N,N-dimethylbenzamide"
},
{
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 "3-[8-formamido-6-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-
yl]-N,N-dimethylbenzamide"
},
{
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 "3-[8-formamido-6-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-
yl]-N,N-dimethylbenzamide"
},
{
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 "3-[8-formamido-6-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-
yl]-N,N-dimethyl-benzamide"
},
{
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 "3-[8-formamido-6-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-
yl]-N,N-dimethyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H22N4O3/c1-27(2)24(30)18-8-4-7-17(10-18)22-13-
25-23-21(26-15-29)12-19(14-28(22)23)16-6-5-9-20(11-16)31-3/h4-15H,1-3H3,(H,26,
29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LEQVQGVYOYHNSY-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 { 37, 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 "414.16919058"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H22N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C1=CC=CC(=C1)C2=CN=C3N2C=C(C=C3NC=O)C4=CC(=CC=C4
)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C1=CC=CC(=C1)C2=CN=C3N2C=C(C=C3NC=O)C4=CC(=CC=C4
)OC"
},
{
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 { 759, 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 "414.16919058"
}
},
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
}
}
}