PC-Compounds ::= {
{
id {
id cid 46180759
},
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
},
element {
i,
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,
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,
7,
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,
21,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
31,
16,
17,
6,
55,
16,
18,
44,
17,
50,
9,
25,
26,
9,
22,
11,
12,
32,
33,
13,
34,
35,
14,
36,
37,
15,
38,
39,
16,
40,
41,
17,
42,
43,
20,
21,
20,
22,
23,
45,
24,
46,
25,
24,
47,
48,
49,
27,
28,
29,
51,
30,
52,
31,
53,
31,
54
},
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,
single,
single,
double,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 109133, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 85622, 10, -4 },
{ 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 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 88712, 10, -4 },
{ 915, 10, -2 },
{ 87432, 10, -4 },
{ 101445, 10, -4 },
{ 9331, 10, -3 },
{ 107323, 10, -4 },
{ 103255, 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 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 94608, 10, -4 },
{ 3403, 10, -3 },
{ 81266, 10, -4 },
{ 103967, 10, -4 },
{ 90788, 10, -4 },
{ 113489, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 79474, 10, -4 },
{ -13274, 10, -4 },
{ -53275, 10, -4 },
{ -73275, 10, -4 },
{ 1725, 10, -4 },
{ -68275, 10, -4 },
{ 47114, 10, -4 },
{ 37603, 10, -4 },
{ 47114, 10, -4 },
{ -28274, 10, -4 },
{ -38274, 10, -4 },
{ -23274, 10, -4 },
{ -43275, 10, -4 },
{ -13274, 10, -4 },
{ -53275, 10, -4 },
{ -8275, 10, -4 },
{ -58275, 10, -4 },
{ 6725, 10, -4 },
{ 21726, 10, -4 },
{ 16726, 10, -4 },
{ 1725, 10, -4 },
{ 31726, 10, -4 },
{ 16726, 10, -4 },
{ 6725, 10, -4 },
{ 37603, 10, -4 },
{ 55204, 10, -4 },
{ 6434, 10, -3 },
{ 54159, 10, -4 },
{ 7243, 10, -3 },
{ 62249, 10, -4 },
{ 71384, 10, -4 },
{ -22448, 10, -4 },
{ -29351, 10, -4 },
{ -44101, 10, -4 },
{ -37198, 10, -4 },
{ -29101, 10, -4 },
{ -22198, 10, -4 },
{ -37448, 10, -4 },
{ -44351, 10, -4 },
{ -7448, 10, -4 },
{ -14351, 10, -4 },
{ -59101, 10, -4 },
{ -52198, 10, -4 },
{ 4825, 10, -4 },
{ 19826, 10, -4 },
{ -4475, 10, -4 },
{ 19826, 10, -4 },
{ 3625, 10, -4 },
{ 35687, 10, -4 },
{ -71374, 10, -4 },
{ 64988, 10, -4 },
{ 48495, 10, -4 },
{ 78094, 10, -4 },
{ 61601, 10, -4 },
{ -79474, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
18,
18,
19,
19,
21,
22,
23,
26,
26,
27,
28,
29,
30
},
aid2 {
9,
25,
9,
22,
20,
21,
20,
23,
24,
25,
24,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 573, 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 5
},
{
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 10
},
{
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 '00000371E07BB0000002000000000000000000000001600000003060
0000000000000001D000001E003C0800000C08C39E043CC092D80000AA03357754008204243192
003898213874980860F2C09191942008609400C8C8071888808E00000040000000000000008000
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 "8-(hydroxyamino)-N-[3-[1-(4-iodophenyl)triazol-4-yl]phenyl
]-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
'-hydroxy-N-[3-[1-(4-iodophenyl)-4-triazolyl]phenyl]octanediamide"
},
{
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'-hydroxy-N-[3-[1-(4-iodophenyl)triazo
l-4-yl]phenyl]octanediamide"
},
{
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
'-hydroxy-N-[3-[1-(4-iodophenyl)triazol-4-yl]phenyl]octanediamide"
},
{
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-[1-(4-iodophenyl)-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 "8-(hydroxyamino)-N-[3-[1-(4-iodophenyl)triazol-4-yl]phenyl
]-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/C22H24IN5O3/c23-17-10-12-19(13-11-17)28-15-20(25-
27-28)16-6-5-7-18(14-16)24-21(29)8-3-1-2-4-9-22(30)26-31/h5-7,10-15,31H,1-4,8-
9H2,(H,24,29)(H,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OEDQYVKPPIYBLX-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 { 33, 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 "533.09239"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H24IN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "533.4"
},
{
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(N=N2)C3=CC=C(C=C3)I"
},
{
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(N=N2)C3=CC=C(C=C3)I"
},
{
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 "533.09239"
}
},
count {
heavy-atom 31,
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
}
}
}