PC-Compounds ::= {
{
id {
id cid 56846671
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
29,
29,
30
},
aid2 {
26,
28,
28,
28,
31,
31,
31,
18,
17,
22,
11,
22,
27,
47,
13,
14,
15,
16,
17,
32,
33,
18,
34,
35,
36,
37,
38,
39,
40,
41,
19,
19,
20,
21,
42,
23,
24,
25,
26,
28,
29,
43,
27,
44,
30,
31,
30,
45,
46
},
order {
single,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 19,
ltop 17,
lbottom 18,
right 20,
rtop 42,
rbottom 21,
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 {
{ 87331, 10, -4 },
{ 6135, 10, -3 },
{ 7501, 10, -3 },
{ 6501, 10, -3 },
{ 25068, 10, -4 },
{ 2, 10, 0 },
{ 38271, 10, -4 },
{ 87331, 10, -4 },
{ 5269, 10, -3 },
{ 34894, 10, -4 },
{ 28203, 10, -4 },
{ 7001, 10, -3 },
{ 6135, 10, -3 },
{ 78671, 10, -4 },
{ 7501, 10, -3 },
{ 6501, 10, -3 },
{ 6135, 10, -3 },
{ 78671, 10, -4 },
{ 7001, 10, -3 },
{ 7001, 10, -3 },
{ 78671, 10, -4 },
{ 4403, 10, -3 },
{ 78671, 10, -4 },
{ 87331, 10, -4 },
{ 42984, 10, -4 },
{ 87331, 10, -4 },
{ 33203, 10, -4 },
{ 7001, 10, -3 },
{ 95991, 10, -4 },
{ 95991, 10, -4 },
{ 29136, 10, -4 },
{ 55244, 10, -4 },
{ 5923, 10, -3 },
{ 80791, 10, -4 },
{ 84776, 10, -4 },
{ 69641, 10, -4 },
{ 7811, 10, -3 },
{ 8038, 10, -3 },
{ 59641, 10, -4 },
{ 6191, 10, -3 },
{ 7038, 10, -3 },
{ 64641, 10, -4 },
{ 87331, 10, -4 },
{ 47592, 10, -4 },
{ 10136, 10, -3 },
{ 10136, 10, -3 },
{ 22037, 10, -4 }
},
y {
{ 37648, 10, -4 },
{ 32648, 10, -4 },
{ 36308, 10, -4 },
{ 18987, 10, -4 },
{ -37648, 10, -4 },
{ -24445, 10, -4 },
{ -3258, 10, -3 },
{ -2352, 10, -4 },
{ -2352, 10, -4 },
{ -3285, 10, -4 },
{ -10716, 10, -4 },
{ -22352, 10, -4 },
{ -17352, 10, -4 },
{ -17352, 10, -4 },
{ -31013, 10, -4 },
{ -31013, 10, -4 },
{ -7352, 10, -4 },
{ -7352, 10, -4 },
{ -2352, 10, -4 },
{ 7648, 10, -4 },
{ 12648, 10, -4 },
{ -7352, 10, -4 },
{ 22648, 10, -4 },
{ 7648, 10, -4 },
{ -17298, 10, -4 },
{ 27648, 10, -4 },
{ -19377, 10, -4 },
{ 27648, 10, -4 },
{ 12648, 10, -4 },
{ 22648, 10, -4 },
{ -28512, 10, -4 },
{ -16276, 10, -4 },
{ -23178, 10, -4 },
{ -23178, 10, -4 },
{ -16276, 10, -4 },
{ -34113, 10, -4 },
{ -36382, 10, -4 },
{ -27913, 10, -4 },
{ -27913, 10, -4 },
{ -36382, 10, -4 },
{ -34113, 10, -4 },
{ 10748, 10, -4 },
{ 1448, 10, -4 },
{ -21446, 10, -4 },
{ 9548, 10, -4 },
{ 25748, 10, -4 },
{ -10068, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
21,
21,
22,
23,
24,
25,
26,
29
},
aid2 {
11,
22,
27,
23,
24,
25,
26,
29,
27,
30,
30
}
}
}
}
}
},
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 { 757, 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 10
},
{
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
0000000000000001C000001F00180000000E0C819E1833B092630000AA03A67264009204022002
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)-2-[[3-fluoro-2-(trifluoromethyl)phenyl]methylene]-5,5
-dimethyl-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)-2-[[3-fluoro-2-(trifluoromethyl)phenyl]methylidene]-5
,5-dimethyl-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)-2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyli
dene]-5,5-dimethyl-3-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]imino]cycloh
exan-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)-2-[[3-fluoro-2-(trifluoromethyl)phenyl]methylidene]-5
,5-dimethyl-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)-2-[[3-fluoranyl-2-(trifluoromethyl)phenyl]methylidene
]-5,5-dimethyl-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)-2-[3-fluoro-2-(trifluoromethyl)benzylidene]-5,5-dimet
hyl-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/C20H16F7N3O/c1-18(2)8-13(28-16-7-15(29-30-16)19(2
2,23)24)11(14(31)9-18)6-10-4-3-5-12(21)17(10)20(25,26)27/h3-7H,8-9H2,1-2H3,(H,
29,30)/b11-6-,28-13?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KOGBUHLTZCVYSP-WRPSYASBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "447.11815928"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H16F7N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.3"
},
{
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=C(C(=CC=C3)F)C(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=C(C(=CC=C3)F)C(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 "447.11815928"
}
},
count {
heavy-atom 31,
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
}
}
}