PC-Compounds ::= {
{
id {
id cid 24881332
},
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 {
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31
},
aid2 {
32,
16,
18,
7,
58,
16,
17,
45,
8,
20,
21,
18,
53,
9,
27,
11,
12,
33,
34,
13,
35,
36,
14,
37,
38,
15,
39,
40,
16,
41,
42,
18,
43,
44,
22,
23,
20,
24,
25,
27,
26,
46,
47,
24,
48,
25,
49,
50,
51,
28,
29,
52,
30,
54,
31,
55,
32,
56,
32,
57
},
order {
single,
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
}
},
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 {
{ 2, 10, 0 },
{ 84647, 10, -4 },
{ 93307, 10, -4 },
{ 110628, 10, -4 },
{ 67326, 10, -4 },
{ 59236, 10, -4 },
{ 110628, 10, -4 },
{ 62326, 10, -4 },
{ 72326, 10, -4 },
{ 84647, 10, -4 },
{ 93307, 10, -4 },
{ 84647, 10, -4 },
{ 93307, 10, -4 },
{ 75987, 10, -4 },
{ 101968, 10, -4 },
{ 75987, 10, -4 },
{ 67326, 10, -4 },
{ 101968, 10, -4 },
{ 67326, 10, -4 },
{ 67326, 10, -4 },
{ 49726, 10, -4 },
{ 75987, 10, -4 },
{ 58666, 10, -4 },
{ 75987, 10, -4 },
{ 58666, 10, -4 },
{ 42294, 10, -4 },
{ 75417, 10, -4 },
{ 32784, 10, -4 },
{ 44374, 10, -4 },
{ 25352, 10, -4 },
{ 36942, 10, -4 },
{ 27431, 10, -4 },
{ 78541, 10, -4 },
{ 82526, 10, -4 },
{ 99413, 10, -4 },
{ 95428, 10, -4 },
{ 90753, 10, -4 },
{ 86768, 10, -4 },
{ 87202, 10, -4 },
{ 91187, 10, -4 },
{ 69881, 10, -4 },
{ 73866, 10, -4 },
{ 108073, 10, -4 },
{ 104088, 10, -4 },
{ 61957, 10, -4 },
{ 4484, 10, -3 },
{ 52636, 10, -4 },
{ 81356, 10, -4 },
{ 53297, 10, -4 },
{ 81356, 10, -4 },
{ 53297, 10, -4 },
{ 81313, 10, -4 },
{ 115997, 10, -4 },
{ 31495, 10, -4 },
{ 5027, 10, -3 },
{ 19456, 10, -4 },
{ 38231, 10, -4 },
{ 115997, 10, -4 }
},
y {
{ 73826, 10, -4 },
{ 4274, 10, -4 },
{ -60726, 10, -4 },
{ -70726, 10, -4 },
{ 4274, 10, -4 },
{ 50151, 10, -4 },
{ -60726, 10, -4 },
{ 59662, 10, -4 },
{ 59662, 10, -4 },
{ -25726, 10, -4 },
{ -30726, 10, -4 },
{ -15727, 10, -4 },
{ -40726, 10, -4 },
{ -10727, 10, -4 },
{ -45726, 10, -4 },
{ -726, 10, -4 },
{ 14273, 10, -4 },
{ -55726, 10, -4 },
{ 34274, 10, -4 },
{ 44274, 10, -4 },
{ 47061, 10, -4 },
{ 19274, 10, -4 },
{ 19274, 10, -4 },
{ 29274, 10, -4 },
{ 29274, 10, -4 },
{ 53752, 10, -4 },
{ 50151, 10, -4 },
{ 50662, 10, -4 },
{ 63534, 10, -4 },
{ 57354, 10, -4 },
{ 70225, 10, -4 },
{ 67135, 10, -4 },
{ -2465, 10, -3 },
{ -31552, 10, -4 },
{ -31803, 10, -4 },
{ -249, 10, -2 },
{ -16803, 10, -4 },
{ -99, 10, -2 },
{ -3965, 10, -3 },
{ -46552, 10, -4 },
{ -965, 10, -3 },
{ -16552, 10, -4 },
{ -46803, 10, -4 },
{ -399, 10, -2 },
{ 1174, 10, -4 },
{ 43244, 10, -4 },
{ 41587, 10, -4 },
{ 16174, 10, -4 },
{ 16174, 10, -4 },
{ 32374, 10, -4 },
{ 32374, 10, -4 },
{ 48236, 10, -4 },
{ -57626, 10, -4 },
{ 44598, 10, -4 },
{ 6545, 10, -3 },
{ 55438, 10, -4 },
{ 7629, 10, -3 },
{ -73826, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
17,
17,
19,
19,
20,
22,
23,
26,
26,
28,
29,
30,
31
},
aid2 {
8,
20,
9,
27,
22,
23,
24,
25,
27,
24,
25,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 58, 10, 1 }
},
{
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 6
},
{
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 '00000371E07BB1000000000000000000000000000001600000003060
0000000000000001D000001F001C0800000C08C19E0C3CC092D80000AA03357754008204042192
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-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-8-(hy
droxyamino)-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-[4-[3-[(4-fluorophenyl)methyl]-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 "2021.10.14"
},
value sval "N-[4-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl
]-N'-hydroxyoctanediamide"
},
{
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-[(4-fluorophenyl)methyl]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 "2021.10.14"
},
value sval "N-[4-[3-[(4-fluorophenyl)methyl]-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 "2021.10.14"
},
value sval "N-[4-[3-(4-fluorobenzyl)triazol-4-yl]phenyl]-8-(hydroxyami
no)-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/C23H26FN5O3/c24-19-11-7-17(8-12-19)16-29-21(15-25
-28-29)18-9-13-20(14-10-18)26-22(30)5-3-1-2-4-6-23(31)27-32/h7-15,32H,1-6,16H2
,(H,26,30)(H,27,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZKGHRYATLBNIFZ-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 "439.20196787"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H26FN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "439.5"
},
{
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(=CC=C1CN2C(=CN=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)F"
},
{
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(=CC=C1CN2C(=CN=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)F"
},
{
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 "439.20196787"
}
},
count {
heavy-atom 32,
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
}
}
}