PC-Compounds ::= {
{
id {
id cid 24818907
},
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
},
element {
f,
f,
f,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
17,
18,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29
},
aid2 {
30,
30,
30,
22,
24,
9,
20,
13,
10,
13,
18,
11,
19,
16,
11,
31,
32,
14,
15,
17,
19,
16,
17,
33,
23,
34,
35,
21,
36,
37,
38,
39,
40,
21,
22,
41,
42,
43,
44,
45,
46,
26,
27,
26,
28,
30,
47,
29,
48,
29,
49,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 111032, 10, -4 },
{ 121032, 10, -4 },
{ 131032, 10, -4 },
{ 103712, 10, -4 },
{ 94006, 10, -4 },
{ 65212, 10, -4 },
{ 63402, 10, -4 },
{ 51646, 10, -4 },
{ 84225, 10, -4 },
{ 53457, 10, -4 },
{ 47579, 10, -4 },
{ 35823, 10, -4 },
{ 6928, 10, -3 },
{ 37634, 10, -4 },
{ 29945, 10, -4 },
{ 79225, 10, -4 },
{ 31756, 10, -4 },
{ 67469, 10, -4 },
{ 45768, 10, -4 },
{ 95052, 10, -4 },
{ 85916, 10, -4 },
{ 103712, 10, -4 },
{ 2, 10, 0 },
{ 112372, 10, -4 },
{ 121032, 10, -4 },
{ 112372, 10, -4 },
{ 121032, 10, -4 },
{ 129693, 10, -4 },
{ 129693, 10, -4 },
{ 121032, 10, -4 },
{ 55166, 10, -4 },
{ 47884, 10, -4 },
{ 35112, 10, -4 },
{ 28236, 10, -4 },
{ 35518, 10, -4 },
{ 2559, 10, -3 },
{ 61805, 10, -4 },
{ 69991, 10, -4 },
{ 73133, 10, -4 },
{ 4829, 10, -3 },
{ 84627, 10, -4 },
{ 105832, 10, -4 },
{ 109818, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 107003, 10, -4 },
{ 121032, 10, -4 },
{ 135062, 10, -4 },
{ 135062, 10, -4 }
},
y {
{ 38362, 10, -4 },
{ 48362, 10, -4 },
{ 38362, 10, -4 },
{ 8362, 10, -4 },
{ -16583, 10, -4 },
{ 179, 10, -4 },
{ -17047, 10, -4 },
{ -33227, 10, -4 },
{ -18662, 10, -4 },
{ -16002, 10, -4 },
{ -24092, 10, -4 },
{ -40272, 10, -4 },
{ -8957, 10, -4 },
{ -23046, 10, -4 },
{ -48362, 10, -4 },
{ -10002, 10, -4 },
{ -31137, 10, -4 },
{ -26182, 10, -4 },
{ -41317, 10, -4 },
{ -6638, 10, -4 },
{ -257, 10, -3 },
{ -1638, 10, -4 },
{ -47317, 10, -4 },
{ 13362, 10, -4 },
{ 28362, 10, -4 },
{ 23362, 10, -4 },
{ 8362, 10, -4 },
{ 23362, 10, -4 },
{ 13362, 10, -4 },
{ 38362, 10, -4 },
{ -10042, 10, -4 },
{ -13284, 10, -4 },
{ -17382, 10, -4 },
{ -54322, 10, -4 },
{ -5108, 10, -3 },
{ -30488, 10, -4 },
{ -28704, 10, -4 },
{ -31846, 10, -4 },
{ -2366, 10, -3 },
{ -46981, 10, -4 },
{ 3494, 10, -4 },
{ -7464, 10, -4 },
{ -561, 10, -4 },
{ -41151, 10, -4 },
{ -46669, 10, -4 },
{ -53483, 10, -4 },
{ 26462, 10, -4 },
{ 2162, 10, -4 },
{ 26462, 10, -4 },
{ 10262, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
11,
12,
12,
14,
16,
20,
24,
24,
25,
25,
27,
28
},
aid2 {
9,
20,
11,
19,
16,
14,
17,
19,
17,
21,
21,
26,
27,
26,
28,
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 { 563, 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 8
},
{
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 0
},
{
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 7
},
{
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 '00000371E07B31800000000000000000000000000001600000003C40
0000000000000001F000001F00040000000C0CE19E163E8693181400A903B57756028288203722
2028D821FE6CDA0D66FAC4B59F9639A8E6C619CAE9C7BFD4120E00000100000000000000020000
000000000000000000'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 "N-[(5-ethyl-2-pyridyl)methyl]-N-methyl-5-[[3-(trifluoromet
hyl)phenoxy]methyl]isoxazole-3-carboxamide"
},
{
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 "N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-[[3-(trifluorom
ethyl)phenoxy]methyl]-3-isoxazolecarboxamide"
},
{
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 "N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[
[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide"
},
{
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 "N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[[3-(trifluorom
ethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide"
},
{
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 "N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[[3-(trifluorom
ethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide"
},
{
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 "N-[(5-ethyl-2-pyridyl)methyl]-N-methyl-5-[[3-(trifluoromet
hyl)phenoxy]methyl]isoxazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H20F3N3O3/c1-3-14-7-8-16(25-11-14)12-27(2)20(2
8)19-10-18(30-26-19)13-29-17-6-4-5-15(9-17)21(22,23)24/h4-11H,3,12-13H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZBFOFLRDLIZQNH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "419.14567599"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H20F3N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CN=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CN=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(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 "2021.05.07"
},
value fval { 685, 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 "419.14567599"
}
},
count {
heavy-atom 30,
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
}
}
}