PC-Compounds ::= {
{
id {
id cid 46179731
},
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,
o,
n,
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,
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,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
24,
27,
27,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34
},
aid2 {
25,
26,
8,
67,
6,
21,
27,
25,
29,
60,
7,
28,
26,
66,
10,
11,
12,
13,
18,
19,
35,
36,
37,
38,
39,
40,
41,
42,
43,
15,
16,
44,
45,
17,
46,
47,
20,
48,
49,
22,
50,
51,
23,
52,
24,
53,
25,
54,
55,
23,
24,
26,
56,
57,
58,
59,
28,
61,
30,
31,
32,
31,
33,
62,
34,
63,
34,
64,
65
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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 {
{ 68457, 10, -4 },
{ 134006, 10, -4 },
{ 145761, 10, -4 },
{ 3, 10, 0 },
{ 66646, 10, -4 },
{ 2191, 10, -3 },
{ 25, 10, -1 },
{ 135816, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 98292, 10, -4 },
{ 10417, 10, -3 },
{ 88347, 10, -4 },
{ 114115, 10, -4 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 82469, 10, -4 },
{ 3, 10, 0 },
{ 119993, 10, -4 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 72524, 10, -4 },
{ 129938, 10, -4 },
{ 3809, 10, -3 },
{ 35, 10, -1 },
{ 56701, 10, -4 },
{ 40878, 10, -4 },
{ 50823, 10, -4 },
{ 52634, 10, -4 },
{ 3681, 10, -3 },
{ 42688, 10, -4 },
{ 238, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 96583, 10, -4 },
{ 103865, 10, -4 },
{ 105879, 10, -4 },
{ 98598, 10, -4 },
{ 90056, 10, -4 },
{ 82774, 10, -4 },
{ 112406, 10, -4 },
{ 119688, 10, -4 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 8076, 10, -3 },
{ 88042, 10, -4 },
{ 121702, 10, -4 },
{ 114421, 10, -4 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 69168, 10, -4 },
{ 43987, 10, -4 },
{ 53345, 10, -4 },
{ 56278, 10, -4 },
{ 30644, 10, -4 },
{ 40167, 10, -4 },
{ 133295, 10, -4 },
{ 149406, 10, -4 }
},
y {
{ 35998, 10, -4 },
{ 37816, 10, -4 },
{ 53997, 10, -4 },
{ -10706, 10, -4 },
{ 18772, 10, -4 },
{ -4828, 10, -4 },
{ 4682, 10, -4 },
{ 55042, 10, -4 },
{ -50706, 10, -4 },
{ -40706, 10, -4 },
{ -60706, 10, -4 },
{ -50706, 10, -4 },
{ -50706, 10, -4 },
{ 32862, 10, -4 },
{ 40952, 10, -4 },
{ 33907, 10, -4 },
{ 39907, 10, -4 },
{ -35706, 10, -4 },
{ -35706, 10, -4 },
{ 25817, 10, -4 },
{ -20706, 10, -4 },
{ 47997, 10, -4 },
{ -25706, 10, -4 },
{ -25706, 10, -4 },
{ 26862, 10, -4 },
{ 46952, 10, -4 },
{ -4828, 10, -4 },
{ 4682, 10, -4 },
{ 19818, 10, -4 },
{ 12773, 10, -4 },
{ 11727, 10, -4 },
{ 28953, 10, -4 },
{ 21908, 10, -4 },
{ 29998, 10, -4 },
{ -60706, 10, -4 },
{ -66906, 10, -4 },
{ -60706, 10, -4 },
{ -44506, 10, -4 },
{ -50706, 10, -4 },
{ -56906, 10, -4 },
{ -56906, 10, -4 },
{ -50706, 10, -4 },
{ -44506, 10, -4 },
{ 26902, 10, -4 },
{ 30144, 10, -4 },
{ 46912, 10, -4 },
{ 4367, 10, -3 },
{ 39867, 10, -4 },
{ 36625, 10, -4 },
{ 33947, 10, -4 },
{ 37189, 10, -4 },
{ -38806, 10, -4 },
{ -38806, 10, -4 },
{ 19857, 10, -4 },
{ 23099, 10, -4 },
{ 53957, 10, -4 },
{ 50715, 10, -4 },
{ -22606, 10, -4 },
{ -22606, 10, -4 },
{ 13108, 10, -4 },
{ -6744, 10, -4 },
{ 6063, 10, -4 },
{ 33969, 10, -4 },
{ 22556, 10, -4 },
{ 35662, 10, -4 },
{ 60706, 10, -4 },
{ 59013, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
7,
10,
10,
18,
19,
21,
21,
27,
29,
29,
30,
30,
32,
33
},
aid2 {
6,
27,
7,
28,
18,
19,
23,
24,
23,
24,
28,
31,
32,
31,
33,
34,
34
}
}
}
}
}
},
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 { 645, 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 5
},
{
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 3
},
{
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 11
},
{
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 '00000371F07BB0000000000000000000000000000001600000003060
0000000000000001D000001E001C0800000E08C19E043EC092D80000AA03357754008204243192
003898213874980860F2C09191942008609400C8C8071888C08F88000040000000001000008000
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-[3-[1-(4-tert-butylphenyl)triazol-4-yl]phenyl]-8-(hydrox
yamino)-8-oxo-octanamide"
},
{
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-[3-[1-(4-tert-butylphenyl)-4-triazolyl]phenyl]-N
'-hydroxyoctanediamide"
},
{
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-[3-[1-(4-tert-butylphenyl)triazol-4-yl]phe
nyl]-N'-hydroxyoctanediamide"
},
{
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-[3-[1-(4-tert-butylphenyl)triazol-4-yl]phenyl]-N
'-hydroxyoctanediamide"
},
{
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-[3-[1-(4-tert-butylphenyl)-1,2,3-triazol-4-yl]phenyl]-N
'-oxidanyl-octanediamide"
},
{
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-[3-[1-(4-tert-butylphenyl)triazol-4-yl]phenyl]-8-(hydrox
yamino)-8-keto-caprylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H33N5O3/c1-26(2,3)20-13-15-22(16-14-20)31-18-2
3(28-30-31)19-9-8-10-21(17-19)27-24(32)11-6-4-5-7-12-25(33)29-34/h8-10,13-18,3
4H,4-7,11-12H2,1-3H3,(H,27,32)(H,29,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WBTPMQZRDAEZFY-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 { 43, 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 "463.25833993"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC=C(C=C1)N2C=C(N=N2)C3=CC(=CC=C3)NC(=O)CCCCCCC
(=O)NO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC=C(C=C1)N2C=C(N=N2)C3=CC(=CC=C3)NC(=O)CCCCCCC
(=O)NO"
},
{
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 { 109, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.25833993"
}
},
count {
heavy-atom 34,
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
}
}
}