PC-Compounds ::= {
{
id {
id cid 24881330
},
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
},
element {
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,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
15,
16,
6,
58,
15,
17,
44,
8,
21,
23,
16,
52,
8,
20,
10,
11,
32,
33,
12,
34,
35,
13,
36,
37,
14,
38,
39,
15,
40,
41,
16,
42,
43,
19,
22,
19,
20,
24,
45,
23,
25,
46,
47,
26,
48,
49,
26,
50,
27,
28,
51,
29,
53,
30,
54,
31,
55,
31,
56,
57
},
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,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
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,
56,
57,
58
},
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 },
{ 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 },
{ 915, 10, -2 },
{ 80622, 10, -4 },
{ 88712, 10, -4 },
{ 89282, 10, -4 },
{ 87432, 10, -4 },
{ 89282, 10, -4 },
{ 9331, 10, -3 },
{ 77487, 10, -4 },
{ 89243, 10, -4 },
{ 7342, 10, -3 },
{ 79298, 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 },
{ 95806, 10, -4 },
{ 9664, 10, -3 },
{ 80622, 10, -4 },
{ 94608, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 99476, 10, -4 },
{ 73843, 10, -4 },
{ 92887, 10, -4 },
{ 67254, 10, -4 },
{ 76776, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -14842, 10, -4 },
{ -54842, 10, -4 },
{ -74842, 10, -4 },
{ 158, 10, -4 },
{ 45546, 10, -4 },
{ -69842, 10, -4 },
{ 36035, 10, -4 },
{ 45546, 10, -4 },
{ -29842, 10, -4 },
{ -39842, 10, -4 },
{ -24842, 10, -4 },
{ -44842, 10, -4 },
{ -14842, 10, -4 },
{ -54842, 10, -4 },
{ -9842, 10, -4 },
{ -59842, 10, -4 },
{ 5158, 10, -4 },
{ 20158, 10, -4 },
{ 15158, 10, -4 },
{ 30158, 10, -4 },
{ 53636, 10, -4 },
{ 158, 10, -4 },
{ 36035, 10, -4 },
{ 15158, 10, -4 },
{ 62772, 10, -4 },
{ 5158, 10, -4 },
{ 70862, 10, -4 },
{ 63817, 10, -4 },
{ 79997, 10, -4 },
{ 72952, 10, -4 },
{ 81042, 10, -4 },
{ -24016, 10, -4 },
{ -30919, 10, -4 },
{ -45669, 10, -4 },
{ -38766, 10, -4 },
{ -30669, 10, -4 },
{ -23766, 10, -4 },
{ -39016, 10, -4 },
{ -45919, 10, -4 },
{ -9016, 10, -4 },
{ -15919, 10, -4 },
{ -60669, 10, -4 },
{ -53766, 10, -4 },
{ 3258, 10, -4 },
{ 18258, 10, -4 },
{ 49176, 10, -4 },
{ 57103, 10, -4 },
{ -6042, 10, -4 },
{ 3412, 10, -3 },
{ 18258, 10, -4 },
{ 2058, 10, -4 },
{ -72942, 10, -4 },
{ 70214, 10, -4 },
{ 58801, 10, -4 },
{ 85013, 10, -4 },
{ 736, 10, -2 },
{ 86706, 10, -4 },
{ -81042, 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,
17,
17,
18,
18,
20,
22,
24,
25,
25,
27,
28,
29,
30
},
aid2 {
8,
23,
8,
20,
19,
22,
19,
24,
23,
26,
26,
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 { 555, 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 11
},
{
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 '00000371E07BB0000000000000000000000000000001600000003060
0000000000000001D000001E001C0800000C08C19E043CC092D80000AA03357754008204043192
0038D8213874980860B2C09191942008609400C8C8071888808E00000040000000000000008000
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 "N-[3-(1-benzyltriazol-4-yl)phenyl]-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 "2021.10.14"
},
value sval "N
'-hydroxy-N-[3-[1-(phenylmethyl)-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-[3-(1-benzyltriazol-4-yl)phenyl]-N'-h
ydroxyoctanediamide"
},
{
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-[3-(1-benzyltriazol-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 "2021.10.14"
},
value sval "N
'-oxidanyl-N-[3-[1-(phenylmethyl)-1,2,3-triazol-4-yl]phenyl]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 "N-[3-(1-benzyltriazol-4-yl)phenyl]-8-(hydroxyamino)-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/C23H27N5O3/c29-22(13-6-1-2-7-14-23(30)26-31)24-20
-12-8-11-19(15-20)21-17-28(27-25-21)16-18-9-4-3-5-10-18/h3-5,8-12,15,17,31H,1-
2,6-7,13-14,16H2,(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 "QWAGLXWBHCFGBD-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 { 26, 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 "421.21138974"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H27N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "421.5"
},
{
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=C(C=C1)CN2C=C(N=N2)C3=CC(=CC=C3)NC(=O)CCCCCCC(=O)NO"
},
{
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=C(C=C1)CN2C=C(N=N2)C3=CC(=CC=C3)NC(=O)CCCCCCC(=O)NO"
},
{
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 "421.21138974"
}
},
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
}
}
}