PC-Compounds ::= {
{
id {
id cid 24881329
},
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,
59,
60,
61,
62
},
element {
br,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
33,
33,
34
},
aid2 {
32,
17,
58,
18,
21,
10,
62,
8,
19,
25,
18,
22,
50,
9,
23,
21,
59,
12,
13,
35,
36,
14,
37,
38,
15,
39,
40,
16,
41,
42,
18,
43,
44,
21,
45,
46,
19,
20,
47,
48,
49,
30,
31,
26,
27,
24,
25,
28,
29,
51,
28,
52,
29,
53,
54,
55,
32,
56,
33,
57,
34,
34,
60,
61
},
order {
single,
single,
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 19,
bottom 20,
below 47,
parity any,
type tetrahedral
}
},
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,
59,
60,
61,
62
},
conformers {
{
x {
{ 107127, 10, -4 },
{ 65536, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 73671, 10, -4 },
{ 68671, 10, -4 },
{ 63671, 10, -4 },
{ 6058, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 75481, 10, -4 },
{ 6001, 10, -3 },
{ 79548, 10, -4 },
{ 81359, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 76761, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 91304, 10, -4 },
{ 77292, 10, -4 },
{ 97182, 10, -4 },
{ 8317, 10, -3 },
{ 93115, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 72959, 10, -4 },
{ 83855, 10, -4 },
{ 84688, 10, -4 },
{ 7404, 10, -3 },
{ 82657, 10, -4 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 93826, 10, -4 },
{ 71126, 10, -4 },
{ 63014, 10, -4 },
{ 2, 10, 0 },
{ 80648, 10, -4 },
{ 96759, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 76789, 10, -4 },
{ 63744, 10, -4 },
{ -9915, 10, -4 },
{ -74915, 10, -4 },
{ -84915, 10, -4 },
{ 45474, 10, -4 },
{ -9915, 10, -4 },
{ 45474, 10, -4 },
{ 35963, 10, -4 },
{ -74915, 10, -4 },
{ -39915, 10, -4 },
{ -44915, 10, -4 },
{ -29915, 10, -4 },
{ -54915, 10, -4 },
{ -24915, 10, -4 },
{ -59915, 10, -4 },
{ 62699, 10, -4 },
{ -14915, 10, -4 },
{ 53564, 10, -4 },
{ 70789, 10, -4 },
{ -69915, 10, -4 },
{ 85, 10, -4 },
{ 30085, 10, -4 },
{ 20085, 10, -4 },
{ 35963, 10, -4 },
{ 5085, 10, -4 },
{ 5085, 10, -4 },
{ 15085, 10, -4 },
{ 15085, 10, -4 },
{ 69744, 10, -4 },
{ 79925, 10, -4 },
{ 77834, 10, -4 },
{ 88015, 10, -4 },
{ 8697, 10, -3 },
{ -45741, 10, -4 },
{ -38838, 10, -4 },
{ -39089, 10, -4 },
{ -45992, 10, -4 },
{ -24089, 10, -4 },
{ -30992, 10, -4 },
{ -60741, 10, -4 },
{ -53838, 10, -4 },
{ -30741, 10, -4 },
{ -23838, 10, -4 },
{ -54089, 10, -4 },
{ -60992, 10, -4 },
{ 68363, 10, -4 },
{ 49104, 10, -4 },
{ 57031, 10, -4 },
{ -13015, 10, -4 },
{ 34047, 10, -4 },
{ 1985, 10, -4 },
{ 1985, 10, -4 },
{ 18185, 10, -4 },
{ 18185, 10, -4 },
{ 6408, 10, -3 },
{ 80573, 10, -4 },
{ 69408, 10, -4 },
{ -71815, 10, -4 },
{ 93679, 10, -4 },
{ 91985, 10, -4 },
{ -88015, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
17,
20,
20,
22,
22,
23,
24,
24,
26,
27,
30,
31,
32,
33
},
aid2 {
8,
25,
9,
23,
2,
30,
31,
26,
27,
25,
28,
29,
28,
29,
32,
33,
34,
34
}
}
}
}
}
},
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 { 635, 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 4
},
{
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 12
},
{
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 '00000371E07BB8000010000000000000000000000001600000003060
0000000000000001D000001E005C080001AC1CE19E063CC092D80200AA03357754008204043192
0438D821387CB80A76B2C0919194700864D401D8DA1798C8A08E08000010000000001000002000
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-[4-[1-[2-(3-bromophenyl)-2-hydroxy-ethyl]triazol-4-yl]ph
enyl]-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 "2021.05.07"
},
value sval "N-[4-[1-[2-(3-bromophenyl)-2-hydroxyethyl]-4-triazolyl]phe
nyl]-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-[4-[1-[2-(3-bromophenyl)-2-hydroxyethyl]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-[4-[1-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phe
nyl]-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-[4-[1-[2-(3-bromophenyl)-2-oxidanyl-ethyl]-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-[4-[1-[2-(3-bromophenyl)-2-hydroxy-ethyl]triazol-4-yl]ph
enyl]-8-(hydroxyamino)-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/C24H28BrN5O4/c25-19-7-5-6-18(14-19)22(31)16-30-15
-21(27-29-30)17-10-12-20(13-11-17)26-23(32)8-3-1-2-4-9-24(33)28-34/h5-7,10-15,
22,31,34H,1-4,8-9,16H2,(H,26,32)(H,28,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KYKYBDPQRYYVLN-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 { 25, 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 "529.13247"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28BrN5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "530.4"
},
{
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)Br)C(CN2C=C(N=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(
=O)NO)O"
},
{
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)Br)C(CN2C=C(N=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(
=O)NO)O"
},
{
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 { 129, 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 "529.13247"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}