PC-Compounds ::= {
{
id {
id cid 24881403
},
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,
5,
6,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
18,
18,
18,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
15,
17,
6,
55,
15,
16,
43,
7,
20,
24,
17,
49,
8,
25,
10,
11,
31,
32,
12,
33,
34,
13,
35,
36,
14,
37,
38,
15,
39,
40,
17,
41,
42,
19,
21,
19,
20,
22,
44,
25,
23,
45,
23,
46,
47,
26,
27,
48,
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,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
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 {
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 72532, 10, -4 },
{ 2866, 10, -3 },
{ 75622, 10, -4 },
{ 85622, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 63021, 10, -4 },
{ 88712, 10, -4 },
{ 60942, 10, -4 },
{ 5559, 10, -3 },
{ 51431, 10, -4 },
{ 46079, 10, -4 },
{ 44, 10, -1 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 57932, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 94608, 10, -4 },
{ 3403, 10, -3 },
{ 65549, 10, -4 },
{ 56879, 10, -4 },
{ 50142, 10, -4 },
{ 41472, 10, -4 },
{ 38103, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 2906, 10, -4 },
{ -37094, 10, -4 },
{ -57094, 10, -4 },
{ 17906, 10, -4 },
{ 53784, 10, -4 },
{ -52094, 10, -4 },
{ 63294, 10, -4 },
{ 63294, 10, -4 },
{ -12094, 10, -4 },
{ -22094, 10, -4 },
{ -7094, 10, -4 },
{ -27094, 10, -4 },
{ 2906, 10, -4 },
{ -37094, 10, -4 },
{ 7906, 10, -4 },
{ 22906, 10, -4 },
{ -42094, 10, -4 },
{ 37906, 10, -4 },
{ 32906, 10, -4 },
{ 47906, 10, -4 },
{ 17906, 10, -4 },
{ 32906, 10, -4 },
{ 22906, 10, -4 },
{ 50694, 10, -4 },
{ 53784, 10, -4 },
{ 40912, 10, -4 },
{ 57385, 10, -4 },
{ 37822, 10, -4 },
{ 54295, 10, -4 },
{ 44513, 10, -4 },
{ -6268, 10, -4 },
{ -13171, 10, -4 },
{ -2792, 10, -3 },
{ -21018, 10, -4 },
{ -1292, 10, -3 },
{ -6018, 10, -4 },
{ -21268, 10, -4 },
{ -28171, 10, -4 },
{ 8732, 10, -4 },
{ 1829, 10, -4 },
{ -4292, 10, -3 },
{ -36018, 10, -4 },
{ 21006, 10, -4 },
{ 36006, 10, -4 },
{ 11706, 10, -4 },
{ 36006, 10, -4 },
{ 19806, 10, -4 },
{ 51868, 10, -4 },
{ -55194, 10, -4 },
{ 36763, 10, -4 },
{ 63449, 10, -4 },
{ 31757, 10, -4 },
{ 58443, 10, -4 },
{ 42597, 10, -4 },
{ -63294, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
16,
16,
18,
18,
20,
21,
22,
24,
24,
26,
27,
28,
29
},
aid2 {
7,
20,
8,
25,
19,
21,
19,
22,
25,
23,
23,
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 { 541, 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
0000000000000001D000001E001C0800000C08C19E043CC092D80000AA03357754008204242192
003898213074980860F2C09191942008609400C8C8071888808E00000040000000000000008000
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-[3-(3-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-[3-(3-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-[3-(3-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-[3-(3-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-[3-(3-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-[3-(3-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(13-6-1-2-7-14-22(29)25-30)24-18
-10-8-9-17(15-18)20-16-23-26-27(20)19-11-4-3-5-12-19/h3-5,8-12,15-16,30H,1-2,6
-7,13-14H2,(H,24,28)(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 "WHOVTJMDYILSIW-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(=CN=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 "2021.10.14"
},
value sval "C1=CC=C(C=C1)N2C(=CN=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 "2021.10.14"
},
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
}
}
}