PC-Compounds ::= {
{
id {
id cid 24881405
},
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,
8,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
18,
18,
19,
19,
19,
20,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31
},
aid2 {
32,
16,
17,
7,
58,
16,
18,
45,
9,
22,
24,
17,
53,
9,
21,
11,
12,
33,
34,
13,
35,
36,
14,
37,
38,
15,
39,
40,
16,
41,
42,
17,
43,
44,
20,
23,
20,
21,
25,
46,
24,
26,
47,
48,
27,
49,
50,
27,
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,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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 {
{ 7523, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 85622, 10, -4 },
{ 2866, 10, -3 },
{ 72532, 10, -4 },
{ 75622, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 915, 10, -2 },
{ 80622, 10, -4 },
{ 88712, 10, -4 },
{ 89282, 10, -4 },
{ 87432, 10, -4 },
{ 89282, 10, -4 },
{ 77487, 10, -4 },
{ 9331, 10, -3 },
{ 7342, 10, -3 },
{ 89243, 10, -4 },
{ 79298, 10, -4 },
{ 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 },
{ 95806, 10, -4 },
{ 9664, 10, -3 },
{ 80622, 10, -4 },
{ 94608, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 73843, 10, -4 },
{ 99476, 10, -4 },
{ 67254, 10, -4 },
{ 92887, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 8561, 10, -3 },
{ -1941, 10, -3 },
{ -5941, 10, -3 },
{ -7941, 10, -3 },
{ -441, 10, -3 },
{ 40978, 10, -4 },
{ -7441, 10, -3 },
{ 31468, 10, -4 },
{ 40978, 10, -4 },
{ -3441, 10, -3 },
{ -4441, 10, -3 },
{ -2941, 10, -3 },
{ -4941, 10, -3 },
{ -1941, 10, -3 },
{ -5941, 10, -3 },
{ -1441, 10, -3 },
{ -6441, 10, -3 },
{ 59, 10, -3 },
{ 1559, 10, -3 },
{ 1059, 10, -3 },
{ 2559, 10, -3 },
{ 49068, 10, -4 },
{ -441, 10, -3 },
{ 31468, 10, -4 },
{ 1059, 10, -3 },
{ 58204, 10, -4 },
{ 59, 10, -3 },
{ 59249, 10, -4 },
{ 66294, 10, -4 },
{ 68385, 10, -4 },
{ 7543, 10, -3 },
{ 76475, 10, -4 },
{ -28584, 10, -4 },
{ -35487, 10, -4 },
{ -50236, 10, -4 },
{ -43334, 10, -4 },
{ -35236, 10, -4 },
{ -28334, 10, -4 },
{ -43584, 10, -4 },
{ -50487, 10, -4 },
{ -13584, 10, -4 },
{ -20487, 10, -4 },
{ -65236, 10, -4 },
{ -58334, 10, -4 },
{ -131, 10, -3 },
{ 1369, 10, -3 },
{ 44608, 10, -4 },
{ 52535, 10, -4 },
{ -1061, 10, -3 },
{ 29552, 10, -4 },
{ 1369, 10, -3 },
{ -251, 10, -3 },
{ -7751, 10, -3 },
{ 54233, 10, -4 },
{ 65646, 10, -4 },
{ 69033, 10, -4 },
{ 80445, 10, -4 },
{ -8561, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
18,
18,
19,
19,
21,
23,
25,
26,
26,
28,
29,
30,
31
},
aid2 {
9,
24,
9,
21,
20,
23,
20,
25,
24,
27,
27,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 588, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07BB1000000000000000000000000000001600000003060
0000000000000001D000001F001C0800000C08C19E0C3CC092D80000AA03357754008204043192
0038D8213874980860B2C09191942008609400C8C8071888808E00000040000000000000008000
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-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 "2021.05.07"
},
value sval "N-[3-[1-[(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 "2021.05.07"
},
value sval "N-[3-[1-[(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 "2021.05.07"
},
value sval "N-[3-[1-[(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 "2021.05.07"
},
value sval "N-[3-[1-[(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 "2021.05.07"
},
value sval "N-[3-[1-(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 "2021.05.07"
},
value sval "InChI=1S/C23H26FN5O3/c24-19-12-10-17(11-13-19)15-29-16-21(
26-28-29)18-6-5-7-20(14-18)25-22(30)8-3-1-2-4-9-23(31)27-32/h5-7,10-14,16,32H,
1-4,8-9,15H2,(H,25,30)(H,27,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FCXKQNJBMLYWTK-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 { 27, 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 "439.20196787"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H26FN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC(=C1)NC(=O)CCCCCCC(=O)NO)C2=CN(N=N2)CC3=CC=C(C=C3
)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC(=C1)NC(=O)CCCCCCC(=O)NO)C2=CN(N=N2)CC3=CC=C(C=C3
)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "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
}
}
}