PC-Compounds ::= {
{
id {
id cid 24763642
},
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
},
element {
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
23,
28,
28,
28,
21,
7,
12,
15,
13,
17,
15,
21,
10,
11,
12,
29,
11,
30,
31,
32,
33,
34,
35,
14,
16,
18,
19,
20,
16,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
22,
23,
24,
25,
26,
49,
27,
28,
27,
50,
51
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
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
},
conformers {
{
x {
{ 64378, 10, -4 },
{ 81698, 10, -4 },
{ 91698, 10, -4 },
{ 71698, 10, -4 },
{ 55717, 10, -4 },
{ 54672, 10, -4 },
{ 4489, 10, -3 },
{ 64378, 10, -4 },
{ 60024, 10, -4 },
{ 53333, 10, -4 },
{ 63114, 10, -4 },
{ 62103, 10, -4 },
{ 3989, 10, -3 },
{ 29945, 10, -4 },
{ 55717, 10, -4 },
{ 46582, 10, -4 },
{ 40823, 10, -4 },
{ 2, 10, 0 },
{ 3099, 10, -3 },
{ 289, 10, -2 },
{ 64378, 10, -4 },
{ 73038, 10, -4 },
{ 73038, 10, -4 },
{ 81698, 10, -4 },
{ 81698, 10, -4 },
{ 90358, 10, -4 },
{ 90358, 10, -4 },
{ 81698, 10, -4 },
{ 66216, 10, -4 },
{ 48075, 10, -4 },
{ 5101, 10, -3 },
{ 62898, 10, -4 },
{ 69254, 10, -4 },
{ 67852, 10, -4 },
{ 65389, 10, -4 },
{ 45293, 10, -4 },
{ 35159, 10, -4 },
{ 38301, 10, -4 },
{ 46487, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 37156, 10, -4 },
{ 31639, 10, -4 },
{ 24824, 10, -4 },
{ 22734, 10, -4 },
{ 28252, 10, -4 },
{ 35066, 10, -4 },
{ 81698, 10, -4 },
{ 95728, 10, -4 },
{ 95728, 10, -4 }
},
y {
{ 25464, 10, -4 },
{ 45464, 10, -4 },
{ 35464, 10, -4 },
{ 35464, 10, -4 },
{ 10464, 10, -4 },
{ -19481, 10, -4 },
{ -2156, 10, -3 },
{ -4536, 10, -4 },
{ -35954, 10, -4 },
{ -43385, 10, -4 },
{ -45464, 10, -4 },
{ -26172, 10, -4 },
{ -129, 10, -2 },
{ -11854, 10, -4 },
{ -9536, 10, -4 },
{ -5468, 10, -4 },
{ -30696, 10, -4 },
{ -10809, 10, -4 },
{ -1909, 10, -4 },
{ -218, 10, -2 },
{ 5464, 10, -4 },
{ 10464, 10, -4 },
{ 20464, 10, -4 },
{ 5464, 10, -4 },
{ 25464, 10, -4 },
{ 10464, 10, -4 },
{ 20464, 10, -4 },
{ 35464, 10, -4 },
{ -35629, 10, -4 },
{ -401, 10, -2 },
{ -49134, 10, -4 },
{ -5166, 10, -3 },
{ -44601, 10, -4 },
{ -28495, 10, -4 },
{ -20914, 10, -4 },
{ 596, 10, -4 },
{ -28174, 10, -4 },
{ -3636, 10, -3 },
{ -33217, 10, -4 },
{ -4643, 10, -4 },
{ -10161, 10, -4 },
{ -16975, 10, -4 },
{ -2557, 10, -4 },
{ 4257, 10, -4 },
{ -1261, 10, -4 },
{ -21152, 10, -4 },
{ -27966, 10, -4 },
{ -22448, 10, -4 },
{ -736, 10, -4 },
{ 7364, 10, -4 },
{ 23564, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
13,
15,
22,
22,
23,
24,
25,
26
},
aid2 {
7,
15,
13,
16,
16,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 676, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 4
},
{
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 '00000371E07B21C00000000000000000000018000001000000003000
00000000000000010000001F00080000000F08C1981C330082000000A802277274008200012402
001988011804D8082032809D118421006080008889871888408E00000200000000000000040000
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-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-pyrazol-3-y
lidene]-2-fluoro-3-(trifluoromethyl)benzamide"
},
{
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-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-3-pyrazolyl
idene]-2-fluoro-3-(trifluoromethyl)benzamide"
},
{
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-[5-tert-butyl-2-(cyclopropylmethyl)-1-meth
ylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide"
},
{
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-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-yl
idene]-2-fluoro-3-(trifluoromethyl)benzamide"
},
{
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-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-pyrazol-3-y
lidene]-2-fluoranyl-3-(trifluoromethyl)benzamide"
},
{
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-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-3-pyrazolin
-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H23F4N3O/c1-19(2,3)15-10-16(27(26(15)4)11-12-8
-9-12)25-18(28)13-6-5-7-14(17(13)21)20(22,23)24/h5-7,10,12H,8-9,11H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PABOWKPYVAFTRN-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 { 52, 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 "397.17772501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H23F4N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "397.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC(=NC(=O)C2=C(C(=CC=C2)C(F)(F)F)F)N(N1C)CC3CC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC(=NC(=O)C2=C(C(=CC=C2)C(F)(F)F)F)N(N1C)CC3CC3"
},
{
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 { 359, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "397.17772501"
}
},
count {
heavy-atom 28,
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
}
}
}