PC-Compounds ::= {
{
id {
id cid 46948044
},
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,
59,
60,
61,
62,
63,
64
},
element {
o,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
31,
31
},
aid2 {
13,
14,
22,
15,
16,
19,
15,
17,
16,
22,
23,
7,
8,
12,
32,
9,
33,
34,
10,
35,
36,
11,
37,
38,
11,
39,
40,
41,
42,
13,
43,
44,
45,
46,
15,
18,
17,
21,
20,
47,
20,
48,
49,
24,
50,
51,
25,
52,
53,
54,
55,
56,
57,
26,
27,
29,
58,
30,
59,
29,
30,
31,
60,
61,
62,
63,
64
},
order {
single,
single,
double,
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,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 92334, 10, -4 },
{ 63301, 10, -4 },
{ 72764, 10, -4 },
{ 7587, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 72764, 10, -4 },
{ 786, 10, -2 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 886, 10, -2 },
{ 85655, 10, -4 },
{ 69192, 10, -4 },
{ 936, 10, -2 },
{ 88762, 10, -4 },
{ 98547, 10, -4 },
{ 82083, 10, -4 },
{ 94975, 10, -4 },
{ 101653, 10, -4 },
{ 8519, 10, -3 },
{ 98082, 10, -4 },
{ 3732, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 94426, 10, -4 },
{ 87523, 10, -4 },
{ 73806, 10, -4 },
{ 65051, 10, -4 },
{ 64577, 10, -4 },
{ 8823, 10, -3 },
{ 967, 10, -2 },
{ 98969, 10, -4 },
{ 102687, 10, -4 },
{ 76017, 10, -4 },
{ 10772, 10, -3 },
{ 81049, 10, -4 },
{ 103975, 10, -4 },
{ 100008, 10, -4 },
{ 92188, 10, -4 }
},
y {
{ -21318, 10, -4 },
{ 10854, 10, -4 },
{ 3682, 10, -4 },
{ -9365, 10, -4 },
{ 16235, 10, -4 },
{ -41318, 10, -4 },
{ -36318, 10, -4 },
{ -51318, 10, -4 },
{ -41318, 10, -4 },
{ -56318, 10, -4 },
{ -51318, 10, -4 },
{ -36318, 10, -4 },
{ -26318, 10, -4 },
{ -11318, 10, -4 },
{ -6318, 10, -4 },
{ 673, 10, -3 },
{ -1318, 10, -4 },
{ -6318, 10, -4 },
{ 8682, 10, -4 },
{ 3682, 10, -4 },
{ -1318, 10, -4 },
{ 18297, 10, -4 },
{ 23678, 10, -4 },
{ -9978, 10, -4 },
{ 27802, 10, -4 },
{ 29864, 10, -4 },
{ 35245, 10, -4 },
{ 46813, 10, -4 },
{ 3937, 10, -3 },
{ 4475, 10, -3 },
{ 56318, 10, -4 },
{ -35118, 10, -4 },
{ -31568, 10, -4 },
{ -31568, 10, -4 },
{ -57144, 10, -4 },
{ -50241, 10, -4 },
{ -35492, 10, -4 },
{ -42394, 10, -4 },
{ -61067, 10, -4 },
{ -61067, 10, -4 },
{ -50241, 10, -4 },
{ -57144, 10, -4 },
{ -42144, 10, -4 },
{ -35241, 10, -4 },
{ -20492, 10, -4 },
{ -27394, 10, -4 },
{ -9418, 10, -4 },
{ 14882, 10, -4 },
{ 6782, 10, -4 },
{ 803, 10, -4 },
{ 4788, 10, -4 },
{ 27818, 10, -4 },
{ 28292, 10, -4 },
{ 19537, 10, -4 },
{ -13078, 10, -4 },
{ -15347, 10, -4 },
{ -6878, 10, -4 },
{ 2525, 10, -3 },
{ 33967, 10, -4 },
{ 40648, 10, -4 },
{ 49365, 10, -4 },
{ 54392, 10, -4 },
{ 62211, 10, -4 },
{ 58244, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
3,
4,
4,
14,
14,
16,
18,
19,
25,
25,
26,
27,
28,
28
},
aid2 {
15,
16,
19,
15,
17,
15,
18,
17,
20,
20,
26,
27,
29,
30,
29,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 571, 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 3
},
{
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 0
},
{
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 7
},
{
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 '00000371F07B30000000000000000000000000000001600000003C60
8000000000005801F000001E00000000000D0CE19F063FB69F0C1C00A8033777740482882D3572
A009D8213F7CD88E6EF2C4BD9B973928ECC713D8E9A7B8C8A08E40000000000000008000000000
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 "N-[8-(2-cyclohexylethoxy)-2-ethyl-imidazo[1,2-a]pyridin-3-
yl]-N,4-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 "N-[8-(2-cyclohexylethoxy)-2-ethyl-3-imidazo[1,2-a]pyridiny
l]-N,4-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 "N-[8-(2-cyclohexylethoxy)-2-ethylimidazo[1,2-a]pyri
din-3-yl]-N,4-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 "N-[8-(2-cyclohexylethoxy)-2-ethylimidazo[1,2-a]pyridin-3-y
l]-N,4-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 "N-[8-(2-cyclohexylethoxy)-2-ethyl-imidazo[1,2-a]pyridin-3-
yl]-N,4-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 "N-[8-(2-cyclohexylethoxy)-2-ethyl-imidazo[1,2-a]pyridin-3-
yl]-N,4-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/C26H33N3O2/c1-4-22-25(28(3)26(30)21-14-12-19(2)13
-15-21)29-17-8-11-23(24(29)27-22)31-18-16-20-9-6-5-7-10-20/h8,11-15,17,20H,4-7
,9-10,16,18H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PXXVXWIZRGZWCP-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 { 74, 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 "419.25727730"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C(N2C=CC=C(C2=N1)OCCC3CCCCC3)N(C)C(=O)C4=CC=C(C=C4)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C(N2C=CC=C(C2=N1)OCCC3CCCCC3)N(C)C(=O)C4=CC=C(C=C4)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 468, 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 "419.25727730"
}
},
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
}
}
}