PC-Compounds ::= {
{
id {
id cid 24881407
},
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
},
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,
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,
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,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
15,
17,
6,
58,
15,
16,
44,
7,
19,
20,
17,
52,
8,
26,
10,
11,
32,
33,
12,
34,
35,
13,
36,
37,
14,
38,
39,
15,
40,
41,
17,
42,
43,
21,
22,
19,
23,
24,
26,
25,
45,
46,
23,
47,
24,
48,
49,
50,
27,
28,
51,
29,
53,
30,
54,
31,
55,
31,
56,
57
},
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
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,
56,
57,
58
},
conformers {
{
x {
{ 79295, 10, -4 },
{ 87955, 10, -4 },
{ 105275, 10, -4 },
{ 61974, 10, -4 },
{ 53884, 10, -4 },
{ 105275, 10, -4 },
{ 56974, 10, -4 },
{ 66974, 10, -4 },
{ 79295, 10, -4 },
{ 87955, 10, -4 },
{ 79295, 10, -4 },
{ 87955, 10, -4 },
{ 70634, 10, -4 },
{ 96615, 10, -4 },
{ 70634, 10, -4 },
{ 61974, 10, -4 },
{ 96615, 10, -4 },
{ 61974, 10, -4 },
{ 61974, 10, -4 },
{ 44374, 10, -4 },
{ 53314, 10, -4 },
{ 70634, 10, -4 },
{ 53314, 10, -4 },
{ 70634, 10, -4 },
{ 36942, 10, -4 },
{ 70064, 10, -4 },
{ 39021, 10, -4 },
{ 27431, 10, -4 },
{ 3159, 10, -3 },
{ 2, 10, 0 },
{ 22079, 10, -4 },
{ 73189, 10, -4 },
{ 77174, 10, -4 },
{ 94061, 10, -4 },
{ 90076, 10, -4 },
{ 85401, 10, -4 },
{ 81415, 10, -4 },
{ 81849, 10, -4 },
{ 85834, 10, -4 },
{ 64529, 10, -4 },
{ 68514, 10, -4 },
{ 102721, 10, -4 },
{ 98736, 10, -4 },
{ 56605, 10, -4 },
{ 39488, 10, -4 },
{ 47284, 10, -4 },
{ 47945, 10, -4 },
{ 76004, 10, -4 },
{ 47945, 10, -4 },
{ 76004, 10, -4 },
{ 75961, 10, -4 },
{ 110645, 10, -4 },
{ 44918, 10, -4 },
{ 26142, 10, -4 },
{ 32879, 10, -4 },
{ 14103, 10, -4 },
{ 17472, 10, -4 },
{ 110645, 10, -4 }
},
y {
{ 6074, 10, -4 },
{ -58926, 10, -4 },
{ -68926, 10, -4 },
{ 6074, 10, -4 },
{ 51952, 10, -4 },
{ -58926, 10, -4 },
{ 61462, 10, -4 },
{ 61462, 10, -4 },
{ -23926, 10, -4 },
{ -28926, 10, -4 },
{ -13926, 10, -4 },
{ -38926, 10, -4 },
{ -8926, 10, -4 },
{ -43926, 10, -4 },
{ 1074, 10, -4 },
{ 16074, 10, -4 },
{ -53926, 10, -4 },
{ 36074, 10, -4 },
{ 46074, 10, -4 },
{ 48862, 10, -4 },
{ 21074, 10, -4 },
{ 21074, 10, -4 },
{ 31074, 10, -4 },
{ 31074, 10, -4 },
{ 55553, 10, -4 },
{ 51952, 10, -4 },
{ 65335, 10, -4 },
{ 52463, 10, -4 },
{ 72026, 10, -4 },
{ 59154, 10, -4 },
{ 68936, 10, -4 },
{ -22849, 10, -4 },
{ -29752, 10, -4 },
{ -30002, 10, -4 },
{ -231, 10, -2 },
{ -15002, 10, -4 },
{ -81, 10, -2 },
{ -37849, 10, -4 },
{ -44752, 10, -4 },
{ -7849, 10, -4 },
{ -14752, 10, -4 },
{ -45002, 10, -4 },
{ -381, 10, -2 },
{ 2974, 10, -4 },
{ 45045, 10, -4 },
{ 43388, 10, -4 },
{ 17974, 10, -4 },
{ 17974, 10, -4 },
{ 34174, 10, -4 },
{ 34174, 10, -4 },
{ 50036, 10, -4 },
{ -55826, 10, -4 },
{ 6725, 10, -3 },
{ 46398, 10, -4 },
{ 7809, 10, -3 },
{ 57238, 10, -4 },
{ 73084, 10, -4 },
{ -72026, 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,
19,
21,
22,
25,
25,
27,
28,
29,
30
},
aid2 {
7,
19,
8,
26,
21,
22,
23,
24,
26,
23,
24,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 547, 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 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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000001600000003060
0000000000000001D000001E001C0800000C08C19E043CC092D80000AA03357754008204042192
0038D8213874980860B2C09191942008609400C8C8071888808E08000000000000001000000000
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 "N-[4-(3-benzyltriazol-4-yl)phenyl]-8-(hydroxyamino)-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 "2021.10.14"
},
value sval "N
'-hydroxy-N-[4-[3-(phenylmethyl)-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-[4-(3-benzyltriazol-4-yl)phenyl]-N'-h
ydroxyoctanediamide"
},
{
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-(3-benzyltriazol-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 "2021.10.14"
},
value sval "N
'-oxidanyl-N-[4-[3-(phenylmethyl)-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 "N-[4-(3-benzyltriazol-4-yl)phenyl]-8-(hydroxyamino)-8-keto
-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/C23H27N5O3/c29-22(10-6-1-2-7-11-23(30)26-31)25-20
-14-12-19(13-15-20)21-16-24-27-28(21)17-18-8-4-3-5-9-18/h3-5,8-9,12-16,31H,1-2
,6-7,10-11,17H2,(H,25,29)(H,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KNYJYVXHDVYGRE-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 { 26, 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 "421.21138974"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H27N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "421.5"
},
{
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)CN2C(=CN=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)CN2C(=CN=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 "421.21138974"
}
},
count {
heavy-atom 31,
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
}
}
}