PC-Compounds ::= {
{
id {
id cid 46179733
},
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
},
element {
o,
o,
o,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
9,
9,
9,
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,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31
},
aid2 {
16,
17,
6,
55,
16,
18,
44,
8,
25,
26,
17,
50,
8,
21,
29,
56,
57,
11,
12,
32,
33,
13,
34,
35,
14,
36,
37,
15,
38,
39,
16,
40,
41,
17,
42,
43,
20,
22,
20,
21,
23,
45,
25,
24,
46,
24,
47,
48,
49,
27,
28,
29,
51,
30,
52,
31,
31,
53,
54
},
order {
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,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 85622, 10, -4 },
{ 2866, 10, -3 },
{ 72532, 10, -4 },
{ 75622, 10, -4 },
{ 117268, 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 },
{ 101445, 10, -4 },
{ 87432, 10, -4 },
{ 107323, 10, -4 },
{ 9331, 10, -3 },
{ 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 },
{ 103967, 10, -4 },
{ 81266, 10, -4 },
{ 90788, 10, -4 },
{ 1069, 10, -2 },
{ 2, 10, 0 },
{ 120912, 10, -4 },
{ 11979, 10, -3 }
},
y {
{ -9752, 10, -4 },
{ -49752, 10, -4 },
{ -69752, 10, -4 },
{ 5248, 10, -4 },
{ 50636, 10, -4 },
{ -64752, 10, -4 },
{ 41126, 10, -4 },
{ 50636, 10, -4 },
{ 64726, 10, -4 },
{ -24752, 10, -4 },
{ -34752, 10, -4 },
{ -19752, 10, -4 },
{ -39752, 10, -4 },
{ -9752, 10, -4 },
{ -49752, 10, -4 },
{ -4752, 10, -4 },
{ -54752, 10, -4 },
{ 10248, 10, -4 },
{ 25248, 10, -4 },
{ 20248, 10, -4 },
{ 35248, 10, -4 },
{ 5248, 10, -4 },
{ 20248, 10, -4 },
{ 10248, 10, -4 },
{ 41126, 10, -4 },
{ 58726, 10, -4 },
{ 57681, 10, -4 },
{ 67862, 10, -4 },
{ 65771, 10, -4 },
{ 75952, 10, -4 },
{ 74907, 10, -4 },
{ -18926, 10, -4 },
{ -25829, 10, -4 },
{ -40578, 10, -4 },
{ -33676, 10, -4 },
{ -25578, 10, -4 },
{ -18676, 10, -4 },
{ -33926, 10, -4 },
{ -40829, 10, -4 },
{ -3926, 10, -4 },
{ -10829, 10, -4 },
{ -55578, 10, -4 },
{ -48675, 10, -4 },
{ 8348, 10, -4 },
{ 23348, 10, -4 },
{ -952, 10, -4 },
{ 23348, 10, -4 },
{ 7148, 10, -4 },
{ 3921, 10, -3 },
{ -67852, 10, -4 },
{ 52017, 10, -4 },
{ 6851, 10, -3 },
{ 81616, 10, -4 },
{ 79923, 10, -4 },
{ -75952, 10, -4 },
{ 69742, 10, -4 },
{ 59062, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
18,
18,
19,
19,
21,
22,
23,
26,
26,
27,
28,
29,
30
},
aid2 {
8,
25,
8,
21,
20,
22,
20,
23,
25,
24,
24,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 577, 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 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 "2021.05.07"
},
value binary '00000371E07BB0000000000000000000000000000001600000003060
0000000000000001D000001E001C0800000C08C19E043CC092D80000AA03357754008204243192
003898213874980860F2C0D1D1942008609400C8C8071888808E00000040040000000000008008
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-(3-aminophenyl)triazol-4-yl]phenyl]-8-(hydroxyamin
o)-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-(3-aminophenyl)-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 "2021.05.07"
},
value sval "N-[3-[1-(3-aminophenyl)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-(3-aminophenyl)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 "2021.05.07"
},
value sval "N-[3-[1-(3-aminophenyl)-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-(3-aminophenyl)triazol-4-yl]phenyl]-8-(hydroxyamin
o)-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/C22H26N6O3/c23-17-8-6-10-19(14-17)28-15-20(25-27-
28)16-7-5-9-18(13-16)24-21(29)11-3-1-2-4-12-22(30)26-31/h5-10,13-15,31H,1-4,11
-12,23H2,(H,24,29)(H,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DSCTVPVZDXKNRV-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 { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.20663871"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.5"
},
{
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)C3=CC=CC(=C3)N"
},
{
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)C3=CC=CC(=C3)N"
},
{
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 { 135, 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 "422.20663871"
}
},
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
}
}
}