PC-Compounds ::= {
{
id {
id cid 24881404
},
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
},
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,
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,
6,
6,
6,
7,
7,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
15,
16,
5,
55,
15,
17,
43,
16,
48,
8,
24,
25,
8,
23,
10,
11,
31,
32,
12,
33,
34,
13,
35,
36,
14,
37,
38,
15,
39,
40,
16,
41,
42,
19,
20,
21,
22,
23,
21,
44,
22,
45,
46,
47,
24,
49,
26,
27,
28,
50,
29,
51,
30,
52,
30,
53,
54
},
order {
double,
double,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 73671, 10, -4 },
{ 6058, 10, -3 },
{ 63671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 76761, 10, -4 },
{ 79548, 10, -4 },
{ 89494, 10, -4 },
{ 75481, 10, -4 },
{ 95372, 10, -4 },
{ 81359, 10, -4 },
{ 91304, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 7404, 10, -3 },
{ 54641, 10, -4 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 827, 10, -2 },
{ 2, 10, 0 },
{ 82657, 10, -4 },
{ 92015, 10, -4 },
{ 69315, 10, -4 },
{ 101538, 10, -4 },
{ 78837, 10, -4 },
{ 94948, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -1302, 10, -4 },
{ -66302, 10, -4 },
{ -76302, 10, -4 },
{ -1302, 10, -4 },
{ -66302, 10, -4 },
{ 54086, 10, -4 },
{ 44576, 10, -4 },
{ 54086, 10, -4 },
{ -31302, 10, -4 },
{ -36302, 10, -4 },
{ -21302, 10, -4 },
{ -46302, 10, -4 },
{ -16302, 10, -4 },
{ -51302, 10, -4 },
{ -6302, 10, -4 },
{ -61302, 10, -4 },
{ 8698, 10, -4 },
{ 28698, 10, -4 },
{ 13698, 10, -4 },
{ 13698, 10, -4 },
{ 23698, 10, -4 },
{ 23698, 10, -4 },
{ 38698, 10, -4 },
{ 44576, 10, -4 },
{ 62176, 10, -4 },
{ 61131, 10, -4 },
{ 71312, 10, -4 },
{ 69221, 10, -4 },
{ 79402, 10, -4 },
{ 78357, 10, -4 },
{ -37128, 10, -4 },
{ -30226, 10, -4 },
{ -30476, 10, -4 },
{ -37379, 10, -4 },
{ -15476, 10, -4 },
{ -22379, 10, -4 },
{ -52128, 10, -4 },
{ -45226, 10, -4 },
{ -22128, 10, -4 },
{ -15226, 10, -4 },
{ -45476, 10, -4 },
{ -52379, 10, -4 },
{ -4402, 10, -4 },
{ 10598, 10, -4 },
{ 10598, 10, -4 },
{ 26798, 10, -4 },
{ 26798, 10, -4 },
{ -63202, 10, -4 },
{ 4266, 10, -3 },
{ 55467, 10, -4 },
{ 7196, 10, -3 },
{ 68573, 10, -4 },
{ 85066, 10, -4 },
{ 83373, 10, -4 },
{ -79402, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
17,
17,
18,
18,
19,
20,
23,
25,
25,
26,
27,
28,
29
},
aid2 {
8,
24,
8,
23,
19,
20,
21,
22,
21,
22,
24,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 533, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 10
},
{
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 '00000371E07BB0000000000000000000000000000001600000003060
0000000000000001D000001E001C0800000C08C19E043CC092D80000AA03357754008204243192
003898213874980860F2C09191942008609400C8C8071888808E08000000000000001000000000
000000000000000000'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 "8-(hydroxyamino)-8-oxo-N-[4-(1-phenyltriazol-4-yl)phenyl]o
ctanamide"
},
{
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'-hydroxy-N-[4-(1-phenyl-4-triazolyl)phenyl]octanediamide"
},
{
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'-hydroxy-N-[4-(1-phenyltriazol-4-yl)p
henyl]octanediamide"
},
{
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'-hydroxy-N-[4-(1-phenyltriazol-4-yl)phenyl]octanediamide"
},
{
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
'-oxidanyl-N-[4-(1-phenyl-1,2,3-triazol-4-yl)phenyl]octanediamide"
},
{
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 "8-(hydroxyamino)-8-keto-N-[4-(1-phenyltriazol-4-yl)phenyl]
caprylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H25N5O3/c28-21(10-6-1-2-7-11-22(29)25-30)23-18
-14-12-17(13-15-18)20-16-27(26-24-20)19-8-4-3-5-9-19/h3-5,8-9,12-16,30H,1-2,6-
7,10-11H2,(H,23,28)(H,25,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QWGBIRYNINWQMY-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 { 27, 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 "407.19573968"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H25N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "407.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)N2C=C(N=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)N2C=C(N=N2)C3=CC=C(C=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 "2021.10.14"
},
value fval { 109, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "407.19573968"
}
},
count {
heavy-atom 30,
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
}
}
}