PC-Compounds ::= {
{
id {
id cid 70253310
},
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,
65
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
10,
7,
10,
18,
11,
19,
53,
23,
27,
31,
23,
32,
7,
12,
13,
34,
35,
36,
10,
15,
16,
11,
15,
17,
37,
38,
39,
40,
41,
42,
43,
44,
16,
17,
20,
45,
46,
47,
48,
49,
50,
21,
51,
52,
25,
26,
22,
24,
23,
54,
27,
55,
29,
56,
30,
57,
58,
29,
30,
33,
59,
60,
32,
61,
62,
63,
64,
65
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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,
65
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 133385, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 133385, 10, -4 },
{ 139221, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 101233, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 135311, 10, -4 },
{ 145421, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -20547, 10, -4 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ -4453, 10, -4 },
{ -125, 10, -2 },
{ -375, 10, -2 },
{ 213, 10, -2 },
{ 21423, 10, -4 },
{ 28326, 10, -4 },
{ -2725, 10, -3 },
{ -2725, 10, -3 },
{ 375, 10, -2 },
{ 437, 10, -2 },
{ 375, 10, -2 },
{ 27869, 10, -4 },
{ 194, 10, -2 },
{ 17131, 10, -4 },
{ -44, 10, -2 },
{ -44, 10, -2 },
{ -287, 10, -2 },
{ 12869, 10, -4 },
{ 44, 10, -2 },
{ 2131, 10, -4 },
{ -2725, 10, -3 },
{ -2725, 10, -3 },
{ -113, 10, -2 },
{ -287, 10, -2 },
{ -44, 10, -2 },
{ -356, 10, -2 },
{ -113, 10, -2 },
{ 37, 10, -2 },
{ -437, 10, -2 },
{ -194, 10, -2 },
{ 1441, 10, -4 },
{ -125, 10, -2 },
{ -32131, 10, -4 },
{ -406, 10, -2 },
{ -42869, 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,
8,
9,
9,
14,
14,
20,
20,
21,
21,
22,
24,
25,
26,
28,
28,
31
},
aid2 {
23,
27,
31,
23,
32,
15,
16,
15,
17,
16,
17,
25,
26,
22,
24,
23,
27,
29,
30,
29,
30,
32
}
}
}
}
}
},
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 { 617, 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 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 8
},
{
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 '00000371F07BA0000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000D00C19B043FB09FCC1800A8023377740082802D3512
A009D8A13874D8886872C09D91942108688602C8C9A71889C08EC0000200000000008000040000
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-[(imidazo[1,2-a]pyridin-7-ylmethylamino)methyl]-N-isobut
yl-N-methyl-5-(p-tolyl)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-[(7-imidazo[1,2-a]pyridinylmethylamino)methyl]-N-methyl-
5-(4-methylphenyl)-N-(2-methylpropyl)benzamide"
},
{
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-[(imidazo[1,2-a]pyridin-7-ylmethylamino)methyl]-N
-methyl-5-(4-methylphenyl)-N-(2-methylpropyl)benzamide"
},
{
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-[(imidazo[1,2-a]pyridin-7-ylmethylamino)methyl]-N-methyl
-5-(4-methylphenyl)-N-(2-methylpropyl)benzamide"
},
{
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-[(imidazo[1,2-a]pyridin-7-ylmethylamino)methyl]-N-methyl
-5-(4-methylphenyl)-N-(2-methylpropyl)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-[(imidazo[1,2-a]pyridin-7-ylmethylamino)methyl]-N-isobut
yl-N-methyl-5-(p-tolyl)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/C28H32N4O/c1-20(2)19-31(4)28(33)26-14-23(13-25(16
-26)24-7-5-21(3)6-8-24)18-29-17-22-9-11-32-12-10-30-27(32)15-22/h5-16,20,29H,1
7-19H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JDSGKBLAGYIGIS-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 { 54, 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 "440.25761166"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H32N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)C2=CC(=CC(=C2)CNCC3=CC4=NC=CN4C=C3)C(=O)N(C)
CC(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)C2=CC(=CC(=C2)CNCC3=CC4=NC=CN4C=C3)C(=O)N(C)
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 "2021.05.07"
},
value fval { 496, 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 "440.25761166"
}
},
count {
heavy-atom 33,
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
}
}
}