PC-Compounds ::= {
{
id {
id cid 70244936
},
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,
57,
58
},
element {
f,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
31
},
aid2 {
29,
15,
23,
14,
15,
45,
16,
18,
19,
18,
20,
23,
24,
52,
9,
10,
14,
32,
11,
33,
34,
12,
35,
36,
13,
37,
38,
13,
39,
40,
41,
42,
43,
44,
16,
17,
21,
46,
22,
20,
47,
23,
22,
48,
49,
25,
50,
51,
26,
28,
27,
53,
29,
31,
30,
54,
30,
55,
56,
57,
58
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
57,
58
},
conformers {
{
x {
{ 1236, 10, -2 },
{ 63301, 10, -4 },
{ 936, 10, -2 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 72764, 10, -4 },
{ 936, 10, -2 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 72764, 10, -4 },
{ 786, 10, -2 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 886, 10, -2 },
{ 1036, 10, -2 },
{ 1086, 10, -2 },
{ 1036, 10, -2 },
{ 1086, 10, -2 },
{ 1186, 10, -2 },
{ 1186, 10, -2 },
{ 1236, 10, -2 },
{ 1036, 10, -2 },
{ 3732, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 7469, 10, -3 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 109426, 10, -4 },
{ 102523, 10, -4 },
{ 905, 10, -2 },
{ 974, 10, -2 },
{ 1217, 10, -2 },
{ 1298, 10, -2 },
{ 9823, 10, -3 },
{ 1005, 10, -2 },
{ 108969, 10, -4 }
},
y {
{ -49151, 10, -4 },
{ 19151, 10, -4 },
{ 2811, 10, -4 },
{ 19151, 10, -4 },
{ -849, 10, -4 },
{ -13897, 10, -4 },
{ -1451, 10, -3 },
{ 34151, 10, -4 },
{ 44151, 10, -4 },
{ 29151, 10, -4 },
{ 49151, 10, -4 },
{ 34151, 10, -4 },
{ 44151, 10, -4 },
{ 29151, 10, -4 },
{ 14151, 10, -4 },
{ 4151, 10, -4 },
{ -849, 10, -4 },
{ -10849, 10, -4 },
{ 2198, 10, -4 },
{ -5849, 10, -4 },
{ -10849, 10, -4 },
{ -15849, 10, -4 },
{ -5849, 10, -4 },
{ -1451, 10, -3 },
{ -2317, 10, -3 },
{ -3183, 10, -3 },
{ -4049, 10, -3 },
{ -2317, 10, -3 },
{ -4049, 10, -3 },
{ -3183, 10, -3 },
{ -49151, 10, -4 },
{ 27951, 10, -4 },
{ 43074, 10, -4 },
{ 49977, 10, -4 },
{ 24401, 10, -4 },
{ 24401, 10, -4 },
{ 539, 10, -2 },
{ 539, 10, -2 },
{ 35227, 10, -4 },
{ 28324, 10, -4 },
{ 49977, 10, -4 },
{ 43074, 10, -4 },
{ 28074, 10, -4 },
{ 34977, 10, -4 },
{ 16051, 10, -4 },
{ 2251, 10, -4 },
{ 8091, 10, -4 },
{ -13949, 10, -4 },
{ -22049, 10, -4 },
{ -12389, 10, -4 },
{ -8404, 10, -4 },
{ -19879, 10, -4 },
{ -3183, 10, -3 },
{ -178, 10, -2 },
{ -3183, 10, -3 },
{ -46051, 10, -4 },
{ -5452, 10, -3 },
{ -52251, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
5,
6,
6,
16,
17,
18,
19,
21,
25,
25,
26,
27,
28,
29
},
aid2 {
16,
18,
19,
18,
20,
17,
21,
22,
20,
22,
26,
28,
27,
29,
30,
30
}
}
}
}
}
},
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 { 627, 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 "2021.05.07"
},
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB1000000000000000000000000000001600000003C60
8000000000005801F000001F00100000000D08C19F0C3FB09FCC1800A8033777740082802D3712
A009D8A1B874D88868FAC0DDB1942188689602C8C9E71888400E00000200000000000000040000
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 "N5-(cyclohexylmethyl)-N2-[(4-fluoro-3-methyl-phenyl)methyl
]imidazo[1,2-a]pyridine-2,5-dicarboxamide"
},
{
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 "N5-(cyclohexylmethyl)-N2-[(4-fluoro-3-methylphenyl)methyl]
imidazo[1,2-a]pyridine-2,5-dicarboxamide"
},
{
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 "5-N-(cyclohexylmethyl)-2-N-[(4-fluoro-3-meth
ylphenyl)methyl]imidazo[1,2-a]pyridine-2,5-dicarboxamide"
},
{
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 "5-N-(cyclohexylmethyl)-2-N-[(4-fluoro-3-methylphenyl)methy
l]imidazo[1,2-a]pyridine-2,5-dicarboxamide"
},
{
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 "N5-(cyclohexylmethyl)-N2-[(4-fluoranyl-3-methyl-phenyl)met
hyl]imidazo[1,2-a]pyridine-2,5-dicarboxamide"
},
{
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 "N
'-(cyclohexylmethyl)-N-(4-fluoro-3-methyl-benzyl)imidazo[1,2-a]pyridine-2,5-di
carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H27FN4O2/c1-16-12-18(10-11-19(16)25)14-26-23(3
0)20-15-29-21(8-5-9-22(29)28-20)24(31)27-13-17-6-3-2-4-7-17/h5,8-12,15,17H,2-4
,6-7,13-14H2,1H3,(H,26,30)(H,27,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PTGAIXIFLLOBCI-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 { 53, 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 "422.21180428"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)CNC(=O)C2=CN3C(=N2)C=CC=C3C(=O)NCC4CCCCC4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)CNC(=O)C2=CN3C(=N2)C=CC=C3C(=O)NCC4CCCCC4)F"
},
{
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 { 755, 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 "422.21180428"
}
},
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
}
}
}