PC-Compounds ::= {
{
id {
id cid 57336565
},
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 {
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
21,
21,
22,
23,
24,
25,
26,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
17,
52,
27,
29,
43,
28,
48,
19,
33,
36,
20,
37,
22,
23,
24,
25,
26,
27,
28,
31,
32,
33,
34,
35,
34,
44,
35,
45,
37,
46,
47,
38,
39,
49,
40,
50,
41,
51,
42,
53,
42,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 75282, 10, -4 },
{ 55282, 10, -4 },
{ 75282, 10, -4 },
{ 55282, 10, -4 },
{ 75282, 10, -4 },
{ 55282, 10, -4 },
{ 75282, 10, -4 },
{ 55282, 10, -4 },
{ 75282, 10, -4 },
{ 55282, 10, -4 },
{ 75282, 10, -4 },
{ 55282, 10, -4 },
{ 73942, 10, -4 },
{ 56622, 10, -4 },
{ 73942, 10, -4 },
{ 56622, 10, -4 },
{ 73942, 10, -4 },
{ 48532, 10, -4 },
{ 51622, 10, -4 },
{ 61622, 10, -4 },
{ 65282, 10, -4 },
{ 65282, 10, -4 },
{ 65282, 10, -4 },
{ 65282, 10, -4 },
{ 65282, 10, -4 },
{ 65282, 10, -4 },
{ 65282, 10, -4 },
{ 65282, 10, -4 },
{ 56622, 10, -4 },
{ 56622, 10, -4 },
{ 65282, 10, -4 },
{ 47962, 10, -4 },
{ 56622, 10, -4 },
{ 65282, 10, -4 },
{ 47962, 10, -4 },
{ 39021, 10, -4 },
{ 64712, 10, -4 },
{ 3159, 10, -3 },
{ 36942, 10, -4 },
{ 22079, 10, -4 },
{ 27431, 10, -4 },
{ 2, 10, 0 },
{ 51252, 10, -4 },
{ 70652, 10, -4 },
{ 42592, 10, -4 },
{ 70652, 10, -4 },
{ 42592, 10, -4 },
{ 79312, 10, -4 },
{ 70609, 10, -4 },
{ 32879, 10, -4 },
{ 4155, 10, -3 },
{ 79312, 10, -4 },
{ 17472, 10, -4 },
{ 26142, 10, -4 },
{ 14103, 10, -4 }
},
y {
{ -16144, 10, -4 },
{ -16144, 10, -4 },
{ -26144, 10, -4 },
{ -26144, 10, -4 },
{ -6144, 10, -4 },
{ -6144, 10, -4 },
{ -36144, 10, -4 },
{ -36144, 10, -4 },
{ 3856, 10, -4 },
{ 3856, 10, -4 },
{ -46144, 10, -4 },
{ -46144, 10, -4 },
{ 18856, 10, -4 },
{ -61144, 10, -4 },
{ -71144, 10, -4 },
{ 18856, 10, -4 },
{ -61144, 10, -4 },
{ 64734, 10, -4 },
{ 74244, 10, -4 },
{ 74244, 10, -4 },
{ -16144, 10, -4 },
{ -26144, 10, -4 },
{ -6144, 10, -4 },
{ -36144, 10, -4 },
{ 3856, 10, -4 },
{ -46144, 10, -4 },
{ 13856, 10, -4 },
{ -56144, 10, -4 },
{ 28856, 10, -4 },
{ 48856, 10, -4 },
{ 33856, 10, -4 },
{ 33856, 10, -4 },
{ 58856, 10, -4 },
{ 43856, 10, -4 },
{ 43856, 10, -4 },
{ 61644, 10, -4 },
{ 64734, 10, -4 },
{ 68335, 10, -4 },
{ 51862, 10, -4 },
{ 65245, 10, -4 },
{ 48772, 10, -4 },
{ 55463, 10, -4 },
{ 15756, 10, -4 },
{ 30756, 10, -4 },
{ 30756, 10, -4 },
{ 46956, 10, -4 },
{ 46956, 10, -4 },
{ -58044, 10, -4 },
{ 62818, 10, -4 },
{ 74399, 10, -4 },
{ 47713, 10, -4 },
{ -74244, 10, -4 },
{ 69393, 10, -4 },
{ 42707, 10, -4 },
{ 53547, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
20,
29,
29,
30,
30,
31,
32,
33,
36,
36,
38,
39,
40,
41
},
aid2 {
19,
33,
20,
37,
31,
32,
34,
35,
34,
35,
37,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 988, 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 17
},
{
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 '00000371C07BB1C00000000000000000000000000001600000003060
0000000000000001D000001F001C0800000C08C19E143CC092D80000AA03357754008204242192
003898213074980860F2C09191942008609400C8C8071888808E08000000000000001000000000
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 "2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-(hydroxyamino)-8-ox
o-N-[4-(3-phenyltriazol-4-yl)phenyl]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 "2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N
'-[4-(3-phenyl-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 "2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N
'-[4-(3-phenyltriazol-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 "2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-hydroxy-N
'-[4-(3-phenyltriazol-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 "2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-N-oxidanyl-N
'-[4-(3-phenyl-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 "2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-(hydroxyamino)-8-ke
to-N-[4-(3-phenyltriazol-4-yl)phenyl]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/C22H13F12N5O3/c23-17(24,19(27,28)21(31,32)22(33,3
4)20(29,30)18(25,26)16(41)37-42)15(40)36-12-8-6-11(7-9-12)14-10-35-38-39(14)13
-4-2-1-3-5-13/h1-10,42H,(H,36,40)(H,37,41)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DAIFBJJFPUJAIH-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "623.0826772"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H13F12N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "623.4"
},
{
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=C(C=C1)N2C(=CN=N2)C3=CC=C(C=C3)NC(=O)C(C(C(C(C(C(C(=
O)NO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"
},
{
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)N2C(=CN=N2)C3=CC=C(C=C3)NC(=O)C(C(C(C(C(C(C(=
O)NO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"
},
{
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 "623.0826772"
}
},
count {
heavy-atom 42,
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
}
}
}