PC-Compounds ::= {
{
id {
id cid 24881406
},
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,
18,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
23,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34
},
aid2 {
32,
18,
58,
17,
22,
10,
62,
8,
19,
25,
17,
21,
50,
9,
24,
22,
60,
12,
13,
35,
36,
14,
37,
38,
15,
39,
40,
16,
41,
42,
17,
43,
44,
22,
45,
46,
19,
20,
47,
48,
49,
29,
30,
26,
27,
24,
26,
28,
25,
51,
52,
31,
53,
31,
54,
32,
55,
33,
56,
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,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
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 {
{ 119078, 10, -4 },
{ 77487, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 85622, 10, -4 },
{ 63301, 10, -4 },
{ 75622, 10, -4 },
{ 72532, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 87432, 10, -4 },
{ 915, 10, -2 },
{ 9331, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 88712, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 103255, 10, -4 },
{ 89243, 10, -4 },
{ 89282, 10, -4 },
{ 109133, 10, -4 },
{ 95121, 10, -4 },
{ 105066, 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 },
{ 83788, 10, -4 },
{ 95806, 10, -4 },
{ 9664, 10, -3 },
{ 57932, 10, -4 },
{ 94608, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 105777, 10, -4 },
{ 83077, 10, -4 },
{ 94651, 10, -4 },
{ 74965, 10, -4 },
{ 92599, 10, -4 },
{ 3403, 10, -3 },
{ 10871, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 73339, 10, -4 },
{ 60294, 10, -4 },
{ -18365, 10, -4 },
{ -58365, 10, -4 },
{ -78365, 10, -4 },
{ 42024, 10, -4 },
{ -3365, 10, -4 },
{ 42024, 10, -4 },
{ 32513, 10, -4 },
{ -73365, 10, -4 },
{ -33365, 10, -4 },
{ -43365, 10, -4 },
{ -28365, 10, -4 },
{ -48365, 10, -4 },
{ -18365, 10, -4 },
{ -58365, 10, -4 },
{ -13365, 10, -4 },
{ 59249, 10, -4 },
{ 50114, 10, -4 },
{ 67339, 10, -4 },
{ 1635, 10, -4 },
{ -63365, 10, -4 },
{ 16635, 10, -4 },
{ 26635, 10, -4 },
{ 32513, 10, -4 },
{ 11635, 10, -4 },
{ -3365, 10, -4 },
{ 11635, 10, -4 },
{ 66294, 10, -4 },
{ 76475, 10, -4 },
{ 1635, 10, -4 },
{ 74384, 10, -4 },
{ 84565, 10, -4 },
{ 8352, 10, -3 },
{ -27539, 10, -4 },
{ -34442, 10, -4 },
{ -49191, 10, -4 },
{ -42288, 10, -4 },
{ -34191, 10, -4 },
{ -27288, 10, -4 },
{ -42539, 10, -4 },
{ -49441, 10, -4 },
{ -12539, 10, -4 },
{ -19442, 10, -4 },
{ -64191, 10, -4 },
{ -57288, 10, -4 },
{ 54233, 10, -4 },
{ 45654, 10, -4 },
{ 53581, 10, -4 },
{ -265, 10, -4 },
{ 30597, 10, -4 },
{ 14735, 10, -4 },
{ -9565, 10, -4 },
{ 14735, 10, -4 },
{ 6063, 10, -3 },
{ 77123, 10, -4 },
{ -1465, 10, -4 },
{ 65958, 10, -4 },
{ 90229, 10, -4 },
{ -76465, 10, -4 },
{ 88536, 10, -4 },
{ -84565, 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,
20,
21,
21,
23,
23,
24,
27,
28,
29,
30,
32,
33
},
aid2 {
8,
25,
9,
24,
2,
29,
30,
26,
27,
26,
28,
25,
31,
31,
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 { 643, 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
0438D821387CB80A76B2C0919194700864D401D8DA1798C8A08E0000005000000000000000A000
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-[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-[3-[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-[3-[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-[3-[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-[3-[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-[3-[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/c25-19-9-5-8-18(13-19)22(31)16-30-15
-21(27-29-30)17-7-6-10-20(14-17)26-23(32)11-3-1-2-4-12-24(33)28-34/h5-10,13-15
,22,31,34H,1-4,11-12,16H2,(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 "MEUDKJKEPABUEC-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)NC(=O)CCCCCCC(=O)NO)C2=CN(N=N2)CC(C3=CC(=CC=
C3)Br)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)NC(=O)CCCCCCC(=O)NO)C2=CN(N=N2)CC(C3=CC(=CC=
C3)Br)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
}
}
}