PC-Compounds ::= {
{
id {
id cid 3047786
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
11,
5,
10,
13,
6,
11,
16,
7,
10,
6,
7,
28,
29,
12,
9,
17,
18,
30,
11,
31,
32,
15,
20,
21,
14,
33,
19,
25,
19,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
23,
45,
24,
46,
23,
24,
26,
47,
48,
49,
50,
51,
27,
52,
53,
54,
55,
56
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
54,
55,
56
},
conformers {
{
x {
{ 64763, 10, -4 },
{ 45981, 10, -4 },
{ 51871, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 5855, 10, -3 },
{ 61279, 10, -4 },
{ 51406, 10, -4 },
{ 48299, 10, -4 },
{ 45981, 10, -4 },
{ 54978, 10, -4 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 42086, 10, -4 },
{ 44727, 10, -4 },
{ 61191, 10, -4 },
{ 2866, 10, -3 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 91279, 10, -4 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 2, 10, 0 },
{ 101279, 10, -4 },
{ 106279, 10, -4 },
{ 64019, 10, -4 },
{ 62375, 10, -4 },
{ 55547, 10, -4 },
{ 4283, 10, -3 },
{ 44474, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 40808, 10, -4 },
{ 36019, 10, -4 },
{ 43365, 10, -4 },
{ 49342, 10, -4 },
{ 40587, 10, -4 },
{ 40113, 10, -4 },
{ 6247, 10, -3 },
{ 67258, 10, -4 },
{ 59912, 10, -4 },
{ 23291, 10, -4 },
{ 73179, 10, -4 },
{ 73179, 10, -4 },
{ 89379, 10, -4 },
{ 89379, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 107105, 10, -4 },
{ 100202, 10, -4 },
{ 10091, 10, -3 },
{ 109379, 10, -4 },
{ 111648, 10, -4 }
},
y {
{ 12117, 10, -4 },
{ -19446, 10, -4 },
{ 55, 10, -3 },
{ -32493, 10, -4 },
{ -16399, 10, -4 },
{ -6893, 10, -4 },
{ -24446, 10, -4 },
{ 27003, 10, -4 },
{ 17498, 10, -4 },
{ -29446, 10, -4 },
{ 10055, 10, -4 },
{ -24446, 10, -4 },
{ -14446, 10, -4 },
{ -19446, 10, -4 },
{ -34446, 10, -4 },
{ -1513, 10, -4 },
{ 34446, 10, -4 },
{ 29065, 10, -4 },
{ -29446, 10, -4 },
{ -15786, 10, -4 },
{ -33106, 10, -4 },
{ -24446, 10, -4 },
{ -15786, 10, -4 },
{ -33106, 10, -4 },
{ -14446, 10, -4 },
{ -24446, 10, -4 },
{ -33106, 10, -4 },
{ -9814, 10, -4 },
{ -2014, 10, -4 },
{ 22388, 10, -4 },
{ 20418, 10, -4 },
{ 12619, 10, -4 },
{ -8246, 10, -4 },
{ -40646, 10, -4 },
{ 4554, 10, -4 },
{ -2791, 10, -4 },
{ -7579, 10, -4 },
{ 38587, 10, -4 },
{ 39061, 10, -4 },
{ 30305, 10, -4 },
{ 22998, 10, -4 },
{ 30344, 10, -4 },
{ 35132, 10, -4 },
{ -32546, 10, -4 },
{ -10416, 10, -4 },
{ -38476, 10, -4 },
{ -10416, 10, -4 },
{ -38476, 10, -4 },
{ -9077, 10, -4 },
{ -11346, 10, -4 },
{ -19815, 10, -4 },
{ -22325, 10, -4 },
{ -1834, 10, -3 },
{ -36206, 10, -4 },
{ -38476, 10, -4 },
{ -30006, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
2,
4,
4,
5,
10,
12,
12,
13,
14,
15,
20,
21,
22,
22
},
aid2 {
5,
10,
13,
7,
10,
7,
15,
20,
21,
14,
19,
19,
23,
24,
23,
24
}
}
}
}
}
},
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 { 486, 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 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 '00000371E07B20000000000000000000000000000001600000003C40
0000000000005801F000001E00000000000D08C19F043FB09F0C1800A8033777740082802D3112
A009D8213874988868F2C0D991942008688602C8C8271080C00E40000000000000008000000000
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-[[2-(4-ethylphenyl)-6-methyl-imidazo[1,2-a]pyridin-3-yl]
methyl]-N,3-dimethyl-butanamide"
},
{
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-[[2-(4-ethylphenyl)-6-methyl-3-imidazo[1,2-a]pyridinyl]m
ethyl]-N,3-dimethylbutanamide"
},
{
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-[[2-(4-ethylphenyl)-6-methylimidazo[1,2-a]pyridin
-3-yl]methyl]-N,3-dimethylbutanamide"
},
{
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-[[2-(4-ethylphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]m
ethyl]-N,3-dimethylbutanamide"
},
{
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-[[2-(4-ethylphenyl)-6-methyl-imidazo[1,2-a]pyridin-3-yl]
methyl]-N,3-dimethyl-butanamide"
},
{
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-[[2-(4-ethylphenyl)-6-methyl-imidazo[1,2-a]pyridin-3-yl]
methyl]-N,3-dimethyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H29N3O/c1-6-18-8-10-19(11-9-18)23-20(15-25(5)2
2(27)13-16(2)3)26-14-17(4)7-12-21(26)24-23/h7-12,14,16H,6,13,15H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YRMLUAGKHYADKJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "363.231062557"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H29N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "363.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CN(C)C(=O)CC(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 "CCC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CN(C)C(=O)CC(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 "363.231062557"
}
},
count {
heavy-atom 27,
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
}
}
}