PC-Compounds ::= {
{
id {
id cid 5732
},
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
},
element {
o,
n,
n,
n,
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,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
13,
5,
7,
10,
6,
7,
13,
21,
22,
6,
8,
9,
12,
13,
24,
25,
15,
16,
11,
26,
14,
17,
14,
27,
28,
19,
29,
20,
30,
31,
32,
33,
19,
20,
23,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
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
},
conformers {
{
x {
{ 42086, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 54978, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 5855, 10, -3 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 51871, 10, -4 },
{ 2866, 10, -3 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 48299, 10, -4 },
{ 64763, 10, -4 },
{ 101279, 10, -4 },
{ 64019, 10, -4 },
{ 62375, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 73179, 10, -4 },
{ 73179, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 89379, 10, -4 },
{ 89379, 10, -4 },
{ 52914, 10, -4 },
{ 44159, 10, -4 },
{ 43685, 10, -4 },
{ 66041, 10, -4 },
{ 7083, 10, -3 },
{ 63484, 10, -4 },
{ 101279, 10, -4 },
{ 107479, 10, -4 },
{ 101279, 10, -4 }
},
y {
{ 6961, 10, -4 },
{ -10972, 10, -4 },
{ -24019, 10, -4 },
{ 18529, 10, -4 },
{ -7925, 10, -4 },
{ -15972, 10, -4 },
{ -20972, 10, -4 },
{ 1581, 10, -4 },
{ -15972, 10, -4 },
{ -5972, 10, -4 },
{ -10972, 10, -4 },
{ -25972, 10, -4 },
{ 9024, 10, -4 },
{ -20972, 10, -4 },
{ -7312, 10, -4 },
{ -24632, 10, -4 },
{ -5972, 10, -4 },
{ -15972, 10, -4 },
{ -7312, 10, -4 },
{ -24632, 10, -4 },
{ 25972, 10, -4 },
{ 20591, 10, -4 },
{ -15972, 10, -4 },
{ -134, 10, -3 },
{ 646, 10, -3 },
{ 228, 10, -4 },
{ -32172, 10, -4 },
{ -24072, 10, -4 },
{ -1942, 10, -4 },
{ -30002, 10, -4 },
{ -603, 10, -4 },
{ -2872, 10, -4 },
{ -11341, 10, -4 },
{ -1942, 10, -4 },
{ -30002, 10, -4 },
{ 30112, 10, -4 },
{ 30587, 10, -4 },
{ 21831, 10, -4 },
{ 14524, 10, -4 },
{ 2187, 10, -3 },
{ 26658, 10, -4 },
{ -22172, 10, -4 },
{ -15972, 10, -4 },
{ -9772, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
2,
3,
3,
5,
7,
9,
9,
10,
11,
12,
15,
16,
18,
18
},
aid2 {
5,
7,
10,
6,
7,
6,
12,
15,
16,
11,
14,
14,
19,
20,
19,
20
}
}
}
}
}
},
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 { 417, 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 2
},
{
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 0
},
{
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 3
},
{
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 '00000371E07B20000000000000000000000000000001600000003C40
0000000000005801F000001E00000000000C08C19F043FB09F0C1800A8033777740082802D3112
A009D8213874988868FAC0DD91942008688202C8C8271C88C08E40000000000000008000000000
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,N-dimethyl-2-[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-
3-yl]acetamide"
},
{
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,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)-3-imidazo[1,2-
a]pyridinyl]acetamide"
},
{
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,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)i
midazo[1,2-a]pyridin-3-yl]acetamide"
},
{
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,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]p
yridin-3-yl]acetamide"
},
{
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,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]p
yridin-3-yl]ethanamide"
},
{
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,N-dimethyl-2-[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-
3-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3
)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZAFYATHCZYHLPB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 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 "307.168462302"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "307.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C"
},
{
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 { 376, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "307.168462302"
}
},
count {
heavy-atom 23,
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
}
}
}