PC-Compounds ::= {
{
id {
id cid 24881465
},
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,
8,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
18,
19,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31
},
aid2 {
32,
16,
20,
8,
58,
16,
17,
45,
7,
19,
21,
9,
20,
55,
27,
11,
12,
33,
34,
13,
35,
36,
14,
37,
38,
15,
39,
40,
16,
41,
42,
20,
43,
44,
22,
23,
19,
22,
24,
27,
25,
46,
47,
48,
26,
49,
26,
50,
28,
29,
51,
52,
30,
53,
31,
54,
32,
56,
32,
57
},
order {
single,
double,
double,
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,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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 {
{ 33295, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 72532, 10, -4 },
{ 75622, 10, -4 },
{ 2866, 10, -3 },
{ 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 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 63021, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 5559, 10, -3 },
{ 89282, 10, -4 },
{ 88712, 10, -4 },
{ 46079, 10, -4 },
{ 57669, 10, -4 },
{ 38648, 10, -4 },
{ 50237, 10, -4 },
{ 40727, 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 },
{ 58135, 10, -4 },
{ 65932, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 94608, 10, -4 },
{ 4479, 10, -3 },
{ 63565, 10, -4 },
{ 3403, 10, -3 },
{ 32751, 10, -4 },
{ 51526, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 70376, 10, -4 },
{ -4176, 10, -4 },
{ -44176, 10, -4 },
{ -64176, 10, -4 },
{ 10824, 10, -4 },
{ 46701, 10, -4 },
{ 56212, 10, -4 },
{ -59176, 10, -4 },
{ 56212, 10, -4 },
{ -19176, 10, -4 },
{ -29176, 10, -4 },
{ -14176, 10, -4 },
{ -34176, 10, -4 },
{ -4176, 10, -4 },
{ -44176, 10, -4 },
{ 824, 10, -4 },
{ 15824, 10, -4 },
{ 30824, 10, -4 },
{ 40824, 10, -4 },
{ -49176, 10, -4 },
{ 43611, 10, -4 },
{ 25824, 10, -4 },
{ 10824, 10, -4 },
{ 25824, 10, -4 },
{ 50302, 10, -4 },
{ 15824, 10, -4 },
{ 46701, 10, -4 },
{ 47212, 10, -4 },
{ 60084, 10, -4 },
{ 53904, 10, -4 },
{ 66775, 10, -4 },
{ 63685, 10, -4 },
{ -1335, 10, -3 },
{ -20253, 10, -4 },
{ -35002, 10, -4 },
{ -281, 10, -2 },
{ -20002, 10, -4 },
{ -131, 10, -2 },
{ -2835, 10, -3 },
{ -35253, 10, -4 },
{ 165, 10, -3 },
{ -5253, 10, -4 },
{ -50003, 10, -4 },
{ -431, 10, -2 },
{ 13924, 10, -4 },
{ 39794, 10, -4 },
{ 38137, 10, -4 },
{ 28924, 10, -4 },
{ 4624, 10, -4 },
{ 28924, 10, -4 },
{ 12724, 10, -4 },
{ 44786, 10, -4 },
{ 41148, 10, -4 },
{ 62, 10, -1 },
{ -62276, 10, -4 },
{ 51988, 10, -4 },
{ 7284, 10, -3 },
{ -70376, 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,
9,
17,
17,
18,
18,
19,
23,
24,
25,
25,
28,
29,
30,
31
},
aid2 {
7,
19,
9,
27,
22,
23,
22,
24,
27,
26,
26,
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 { 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 "2021.10.14"
},
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
0038D8213874980860B2C09191942008609400C8C8071888808E00000040000000000000008000
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-[3-[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-[3-[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-[3-[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-[3-[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-[3-[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-[3-[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/c24-19-12-10-17(11-13-19)16-29-21(15-
25-28-29)18-6-5-7-20(14-18)26-22(30)8-3-1-2-4-9-23(31)27-32/h5-7,10-15,32H,1-4
,8-9,16H2,(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 "RUSJYWZWAOCFFO-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(=C1)NC(=O)CCCCCCC(=O)NO)C2=CN=NN2CC3=CC=C(C=C3)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(=C1)NC(=O)CCCCCCC(=O)NO)C2=CN=NN2CC3=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 "2021.10.14"
},
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
}
}
}