PC-Compounds ::= {
{
id {
id cid 56846677
},
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
},
element {
f,
f,
f,
f,
f,
f,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
28,
28,
29
},
aid2 {
27,
27,
27,
30,
30,
30,
17,
16,
21,
10,
21,
26,
46,
12,
13,
14,
15,
16,
31,
32,
17,
33,
34,
35,
36,
37,
38,
39,
40,
18,
18,
19,
20,
41,
22,
23,
24,
25,
27,
28,
42,
26,
43,
29,
44,
30,
29,
45,
47
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 18,
ltop 16,
lbottom 17,
right 19,
rtop 41,
rbottom 20,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 73038, 10, -4 },
{ 86698, 10, -4 },
{ 76698, 10, -4 },
{ 2, 10, 0 },
{ 3099, 10, -3 },
{ 289, 10, -2 },
{ 99018, 10, -4 },
{ 64378, 10, -4 },
{ 54672, 10, -4 },
{ 4489, 10, -3 },
{ 81698, 10, -4 },
{ 73038, 10, -4 },
{ 90358, 10, -4 },
{ 86698, 10, -4 },
{ 76698, 10, -4 },
{ 73038, 10, -4 },
{ 90358, 10, -4 },
{ 81698, 10, -4 },
{ 81698, 10, -4 },
{ 90358, 10, -4 },
{ 55717, 10, -4 },
{ 90358, 10, -4 },
{ 99018, 10, -4 },
{ 46582, 10, -4 },
{ 99018, 10, -4 },
{ 3989, 10, -3 },
{ 81698, 10, -4 },
{ 107679, 10, -4 },
{ 107679, 10, -4 },
{ 29945, 10, -4 },
{ 66932, 10, -4 },
{ 70917, 10, -4 },
{ 92479, 10, -4 },
{ 96464, 10, -4 },
{ 81329, 10, -4 },
{ 89798, 10, -4 },
{ 92067, 10, -4 },
{ 71329, 10, -4 },
{ 73598, 10, -4 },
{ 82067, 10, -4 },
{ 76329, 10, -4 },
{ 99018, 10, -4 },
{ 45293, 10, -4 },
{ 99018, 10, -4 },
{ 113048, 10, -4 },
{ 42369, 10, -4 },
{ 113048, 10, -4 }
},
y {
{ 3, 10, 0 },
{ 3366, 10, -3 },
{ 1634, 10, -3 },
{ -11274, 10, -4 },
{ -2374, 10, -4 },
{ -22264, 10, -4 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -19945, 10, -4 },
{ -22024, 10, -4 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -3366, 10, -3 },
{ -3366, 10, -3 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -5933, 10, -4 },
{ 25, 10, -1 },
{ -13364, 10, -4 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -12319, 10, -4 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -3676, 10, -3 },
{ -3903, 10, -3 },
{ -3056, 10, -3 },
{ -3056, 10, -3 },
{ -3903, 10, -3 },
{ -3676, 10, -3 },
{ 81, 10, -2 },
{ -12, 10, -2 },
{ 132, 10, -4 },
{ 312, 10, -2 },
{ 69, 10, -2 },
{ -27688, 10, -4 },
{ 231, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
20,
20,
21,
22,
23,
24,
25,
28
},
aid2 {
10,
21,
26,
22,
23,
24,
25,
28,
26,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 725, 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 9
},
{
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 1
},
{
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 2
},
{
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 '00000371E07B21C00000000000000000000000000001600000003060
0000000000000001C000001F00180000000E0C819E1033B092630000AA03A67264009204022002
001CB9213064D808203280D1D080A40060980008C9870888C00F80000000001000000000000000
200000000000000000'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 "(2Z)-5,5-dimethyl-2-[[2-(trifluoromethyl)phenyl]methylene]
-3-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]imino]cyclohexanone"
},
{
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 "(2Z)-5,5-dimethyl-2-[[2-(trifluoromethyl)phenyl]methyliden
e]-3-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]imino]-1-cyclohexanone"
},
{
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 "(2Z)-5,5-dimethyl-2-[[2-(trifluoromethyl)phenyl]met
hylidene]-3-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]imino]cyclohexan-1-one"
},
{
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 "(2Z)-5,5-dimethyl-2-[[2-(trifluoromethyl)phenyl]methyliden
e]-3-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]imino]cyclohexan-1-one"
},
{
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 "(2Z)-5,5-dimethyl-2-[[2-(trifluoromethyl)phenyl]methyliden
e]-3-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]imino]cyclohexan-1-one"
},
{
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 "(2Z)-5,5-dimethyl-2-[2-(trifluoromethyl)benzylidene]-3-[[5
-(trifluoromethyl)-1H-pyrazol-3-yl]imino]cyclohexanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H17F6N3O/c1-18(2)9-14(27-17-8-16(28-29-17)20(2
4,25)26)12(15(30)10-18)7-11-5-3-4-6-13(11)19(21,22)23/h3-8H,9-10H2,1-2H3,(H,28
,29)/b12-7-,27-14?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PXKNGGSTYMSHIM-LVVBJNLJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "429.12758115"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H17F6N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC(=NC2=NNC(=C2)C(F)(F)F)C(=CC3=CC=CC=C3C(F)(F)F)C(=O)
C1)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC(=NC2=NNC(=C2)C(F)(F)F)/C(=C/C3=CC=CC=C3C(F)(F)F)/C(
=O)C1)C"
},
{
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 { 581, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.12758115"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}