PC-Compounds ::= {
{
id {
id cid 69325856
},
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,
66,
67
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37
},
aid2 {
14,
30,
37,
7,
9,
10,
8,
11,
14,
7,
12,
10,
23,
8,
38,
39,
13,
40,
41,
12,
15,
42,
43,
17,
18,
44,
45,
16,
20,
21,
19,
24,
22,
46,
47,
48,
49,
25,
26,
27,
50,
28,
51,
23,
52,
53,
29,
54,
32,
33,
31,
55,
30,
56,
30,
57,
31,
58,
59,
34,
60,
35,
61,
36,
62,
36,
63,
64,
65,
66,
67
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
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,
65,
66,
67
},
conformers {
{
x {
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 59674, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 62781, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 92619, 10, -4 },
{ 112619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 77619, 10, -4 },
{ 61542, 10, -4 },
{ 68445, 10, -4 },
{ 43751, 10, -4 },
{ 49684, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 65812, 10, -4 },
{ 5988, 10, -3 },
{ 2866, 10, -3 },
{ 56888, 10, -4 },
{ 64707, 10, -4 },
{ 68674, 10, -4 },
{ 80719, 10, -4 },
{ 56419, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 71419, 10, -4 },
{ 103819, 10, -4 },
{ 88819, 10, -4 },
{ 64519, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 110719, 10, -4 },
{ 86419, 10, -4 },
{ 118819, 10, -4 },
{ 94519, 10, -4 },
{ 110719, 10, -4 },
{ 82988, 10, -4 },
{ 74519, 10, -4 },
{ 72249, 10, -4 }
},
y {
{ 157, 10, -3 },
{ 36211, 10, -4 },
{ -23798, 10, -4 },
{ -7091, 10, -4 },
{ -7704, 10, -4 },
{ -25751, 10, -4 },
{ -15751, 10, -4 },
{ -15751, 10, -4 },
{ -33304, 10, -4 },
{ -20751, 10, -4 },
{ 157, 10, -3 },
{ -10751, 10, -4 },
{ -35366, 10, -4 },
{ -7091, 10, -4 },
{ 1023, 10, -3 },
{ -15751, 10, -4 },
{ -5751, 10, -4 },
{ -44871, 10, -4 },
{ -15751, 10, -4 },
{ 1023, 10, -3 },
{ 1889, 10, -3 },
{ -10751, 10, -4 },
{ -20751, 10, -4 },
{ -24411, 10, -4 },
{ -7091, 10, -4 },
{ -24411, 10, -4 },
{ 1889, 10, -3 },
{ 2755, 10, -3 },
{ -33071, 10, -4 },
{ 2755, 10, -3 },
{ -33071, 10, -4 },
{ -7091, 10, -4 },
{ 157, 10, -3 },
{ 157, 10, -3 },
{ 1023, 10, -3 },
{ 1023, 10, -3 },
{ 44871, 10, -4 },
{ -21857, 10, -4 },
{ -17872, 10, -4 },
{ -34177, 10, -4 },
{ -395, 10, -2 },
{ 5555, 10, -4 },
{ -2416, 10, -4 },
{ -34492, 10, -4 },
{ -29169, 10, -4 },
{ 449, 10, -4 },
{ -46797, 10, -4 },
{ -50764, 10, -4 },
{ -42945, 10, -4 },
{ 486, 10, -3 },
{ 1889, 10, -3 },
{ -7651, 10, -4 },
{ -23851, 10, -4 },
{ -24411, 10, -4 },
{ -24411, 10, -4 },
{ 1889, 10, -3 },
{ 3292, 10, -3 },
{ -38441, 10, -4 },
{ -38441, 10, -4 },
{ -1246, 10, -3 },
{ 157, 10, -3 },
{ 157, 10, -3 },
{ 15599, 10, -4 },
{ 15599, 10, -4 },
{ 47971, 10, -4 },
{ 5024, 10, -3 },
{ 41771, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
10,
12,
15,
15,
16,
16,
17,
19,
20,
21,
22,
24,
25,
25,
26,
27,
28,
29,
32,
33,
34,
35
},
aid2 {
7,
10,
7,
12,
10,
23,
12,
17,
20,
21,
19,
24,
22,
26,
27,
28,
23,
29,
32,
33,
31,
30,
30,
31,
34,
35,
36,
36
}
}
}
}
}
},
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 { 705, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 9
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C60
C100000000005801FC00001E00000000000C0CC19F063FF6BF0C1400A8033777740082882D3532
A009D8213E7CD88C6EF2C4BD9B9431286CC613C8E9A798D8C28EA0000000001000004000000000
200000000000000000'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-[(4-methoxyphenyl)methyl]-2-phenyl-N-[(3-propylimidazo[4
,5-b]pyridin-2-yl)methyl]benzamide"
},
{
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-[(4-methoxyphenyl)methyl]-2-phenyl-N-[(3-propyl-2-imidaz
o[4,5-b]pyridinyl)methyl]benzamide"
},
{
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-[(4-methoxyphenyl)methyl]-2-phenyl-N-[(3-p
ropylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide"
},
{
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-[(4-methoxyphenyl)methyl]-2-phenyl-N-[(3-propylimidazo[4
,5-b]pyridin-2-yl)methyl]benzamide"
},
{
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-[(4-methoxyphenyl)methyl]-2-phenyl-N-[(3-propylimidazo[4
,5-b]pyridin-2-yl)methyl]benzamide"
},
{
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-p-anisyl-2-phenyl-N-[(3-propylimidazo[4,5-b]pyridin-2-yl
)methyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H30N4O2/c1-3-20-35-29(33-28-14-9-19-32-30(28)3
5)22-34(21-23-15-17-25(37-2)18-16-23)31(36)27-13-8-7-12-26(27)24-10-5-4-6-11-2
4/h4-19H,3,20-22H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DTRIFKGWKNWXQO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 56, 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 "490.23687621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H30N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "490.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1C(=NC2=C1N=CC=C2)CN(CC3=CC=C(C=C3)OC)C(=O)C4=CC=CC=C4
C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1C(=NC2=C1N=CC=C2)CN(CC3=CC=C(C=C3)OC)C(=O)C4=CC=CC=C4
C5=CC=CC=C5"
},
{
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 { 602, 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 "490.23687621"
}
},
count {
heavy-atom 37,
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
}
}
}