PC-Compounds ::= {
{
id {
id cid 24881333
},
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,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
27,
28,
29,
30,
30,
31,
31,
32,
33,
33,
34
},
aid2 {
32,
18,
58,
19,
24,
10,
62,
8,
17,
20,
19,
23,
50,
9,
29,
24,
60,
12,
13,
35,
36,
14,
37,
38,
15,
39,
40,
16,
41,
42,
19,
43,
44,
24,
45,
46,
18,
47,
48,
22,
49,
21,
29,
25,
26,
30,
31,
27,
28,
27,
51,
28,
52,
53,
54,
55,
32,
56,
33,
57,
34,
34,
59,
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,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 2,
top 17,
bottom 22,
below 49,
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 {
{ 2, 10, 0 },
{ 55963, 10, -4 },
{ 96237, 10, -4 },
{ 104897, 10, -4 },
{ 122217, 10, -4 },
{ 70826, 10, -4 },
{ 78916, 10, -4 },
{ 73916, 10, -4 },
{ 83916, 10, -4 },
{ 122217, 10, -4 },
{ 96237, 10, -4 },
{ 104897, 10, -4 },
{ 96237, 10, -4 },
{ 104897, 10, -4 },
{ 87576, 10, -4 },
{ 113557, 10, -4 },
{ 61316, 10, -4 },
{ 53884, 10, -4 },
{ 87576, 10, -4 },
{ 78916, 10, -4 },
{ 78916, 10, -4 },
{ 44374, 10, -4 },
{ 78916, 10, -4 },
{ 113557, 10, -4 },
{ 87576, 10, -4 },
{ 70256, 10, -4 },
{ 87576, 10, -4 },
{ 70256, 10, -4 },
{ 87006, 10, -4 },
{ 36942, 10, -4 },
{ 42294, 10, -4 },
{ 27431, 10, -4 },
{ 32784, 10, -4 },
{ 25352, 10, -4 },
{ 90131, 10, -4 },
{ 94116, 10, -4 },
{ 111003, 10, -4 },
{ 107017, 10, -4 },
{ 102343, 10, -4 },
{ 98357, 10, -4 },
{ 98791, 10, -4 },
{ 102776, 10, -4 },
{ 81471, 10, -4 },
{ 85456, 10, -4 },
{ 119663, 10, -4 },
{ 115678, 10, -4 },
{ 5643, 10, -3 },
{ 64226, 10, -4 },
{ 49276, 10, -4 },
{ 73547, 10, -4 },
{ 92946, 10, -4 },
{ 64887, 10, -4 },
{ 92946, 10, -4 },
{ 64887, 10, -4 },
{ 92903, 10, -4 },
{ 38231, 10, -4 },
{ 46902, 10, -4 },
{ 51356, 10, -4 },
{ 31495, 10, -4 },
{ 127587, 10, -4 },
{ 19456, 10, -4 },
{ 127587, 10, -4 }
},
y {
{ 64027, 10, -4 },
{ 66606, 10, -4 },
{ 7345, 10, -4 },
{ -57655, 10, -4 },
{ -67654, 10, -4 },
{ 53223, 10, -4 },
{ 7345, 10, -4 },
{ 62734, 10, -4 },
{ 62734, 10, -4 },
{ -57655, 10, -4 },
{ -22654, 10, -4 },
{ -27654, 10, -4 },
{ -12654, 10, -4 },
{ -37654, 10, -4 },
{ -7655, 10, -4 },
{ -42655, 10, -4 },
{ 50133, 10, -4 },
{ 56824, 10, -4 },
{ 2345, 10, -4 },
{ 47345, 10, -4 },
{ 37346, 10, -4 },
{ 53734, 10, -4 },
{ 17346, 10, -4 },
{ -52655, 10, -4 },
{ 32346, 10, -4 },
{ 32346, 10, -4 },
{ 22346, 10, -4 },
{ 22346, 10, -4 },
{ 53223, 10, -4 },
{ 60426, 10, -4 },
{ 43953, 10, -4 },
{ 57335, 10, -4 },
{ 40863, 10, -4 },
{ 47554, 10, -4 },
{ -21578, 10, -4 },
{ -28481, 10, -4 },
{ -28731, 10, -4 },
{ -21828, 10, -4 },
{ -13731, 10, -4 },
{ -6828, 10, -4 },
{ -36578, 10, -4 },
{ -43481, 10, -4 },
{ -6578, 10, -4 },
{ -13481, 10, -4 },
{ -43731, 10, -4 },
{ -36828, 10, -4 },
{ 46316, 10, -4 },
{ 44659, 10, -4 },
{ 60973, 10, -4 },
{ 4245, 10, -4 },
{ 35446, 10, -4 },
{ 35446, 10, -4 },
{ 19246, 10, -4 },
{ 19246, 10, -4 },
{ 51307, 10, -4 },
{ 6649, 10, -3 },
{ 39804, 10, -4 },
{ 70754, 10, -4 },
{ 34798, 10, -4 },
{ -54554, 10, -4 },
{ 45638, 10, -4 },
{ -70754, 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,
18,
20,
21,
21,
22,
22,
23,
23,
25,
26,
30,
31,
32,
33
},
aid2 {
8,
20,
9,
29,
2,
29,
25,
26,
30,
31,
27,
28,
27,
28,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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
0000000000000001D000001E005C080001AC1CE19E063CC092D80200AA03357754008204042192
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-[3-[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-[3-[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-[3-[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-[3-[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-[3-[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-[3-[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)16-30-21
(15-26-29-30)17-10-12-20(13-11-17)27-23(32)8-3-1-2-4-9-24(33)28-34/h5-7,10-15,
22,31,34H,1-4,8-9,16H2,(H,27,32)(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 "CXCJVOTTZRAIPS-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(=CN=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(=CN=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
}
}
}