PC-Compounds ::= {
{
id {
id cid 60159098
},
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,
56
},
element {
f,
f,
f,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35
},
aid2 {
23,
23,
23,
8,
10,
13,
14,
29,
35,
12,
14,
18,
38,
11,
13,
14,
12,
36,
37,
15,
16,
17,
19,
20,
21,
22,
23,
24,
39,
40,
25,
41,
27,
42,
28,
43,
26,
44,
30,
31,
26,
45,
46,
29,
47,
29,
48,
32,
49,
33,
50,
34,
51,
34,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 11,
bottom 13,
below 14,
parity any,
type tetrahedral
}
},
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,
56
},
conformers {
{
x {
{ 53506, 10, -4 },
{ 49845, 10, -4 },
{ 63506, 10, -4 },
{ 80826, 10, -4 },
{ 65826, 10, -4 },
{ 54624, 10, -4 },
{ 105467, 10, -4 },
{ 83916, 10, -4 },
{ 53884, 10, -4 },
{ 70826, 10, -4 },
{ 67736, 10, -4 },
{ 75826, 10, -4 },
{ 70826, 10, -4 },
{ 61316, 10, -4 },
{ 75826, 10, -4 },
{ 79486, 10, -4 },
{ 67166, 10, -4 },
{ 44374, 10, -4 },
{ 84486, 10, -4 },
{ 79486, 10, -4 },
{ 88147, 10, -4 },
{ 67166, 10, -4 },
{ 58506, 10, -4 },
{ 36942, 10, -4 },
{ 84486, 10, -4 },
{ 75826, 10, -4 },
{ 88147, 10, -4 },
{ 96807, 10, -4 },
{ 96807, 10, -4 },
{ 27431, 10, -4 },
{ 39021, 10, -4 },
{ 2, 10, 0 },
{ 3159, 10, -3 },
{ 22079, 10, -4 },
{ 105467, 10, -4 },
{ 62072, 10, -4 },
{ 64636, 10, -4 },
{ 55173, 10, -4 },
{ 47284, 10, -4 },
{ 39488, 10, -4 },
{ 89856, 10, -4 },
{ 74117, 10, -4 },
{ 88147, 10, -4 },
{ 61796, 10, -4 },
{ 89856, 10, -4 },
{ 75826, 10, -4 },
{ 88147, 10, -4 },
{ 102176, 10, -4 },
{ 26142, 10, -4 },
{ 44918, 10, -4 },
{ 14103, 10, -4 },
{ 32879, 10, -4 },
{ 17472, 10, -4 },
{ 111667, 10, -4 },
{ 105467, 10, -4 },
{ 99267, 10, -4 }
},
y {
{ -31354, 10, -4 },
{ -17694, 10, -4 },
{ -14034, 10, -4 },
{ 2694, 10, -4 },
{ 21354, 10, -4 },
{ 13216, 10, -4 },
{ 32694, 10, -4 },
{ -6816, 10, -4 },
{ -907, 10, -4 },
{ 2694, 10, -4 },
{ -6816, 10, -4 },
{ -12694, 10, -4 },
{ 12694, 10, -4 },
{ 5784, 10, -4 },
{ -22694, 10, -4 },
{ 17694, 10, -4 },
{ -27694, 10, -4 },
{ 2183, 10, -4 },
{ -27694, 10, -4 },
{ 27694, 10, -4 },
{ 12694, 10, -4 },
{ -37694, 10, -4 },
{ -22694, 10, -4 },
{ -4508, 10, -4 },
{ -37694, 10, -4 },
{ -42694, 10, -4 },
{ 32694, 10, -4 },
{ 17694, 10, -4 },
{ 27694, 10, -4 },
{ -1418, 10, -4 },
{ -1429, 10, -3 },
{ -8109, 10, -4 },
{ -20981, 10, -4 },
{ -17891, 10, -4 },
{ 42694, 10, -4 },
{ -4295, 10, -4 },
{ -12186, 10, -4 },
{ -6971, 10, -4 },
{ 7658, 10, -4 },
{ 6, 10, -1 },
{ -24594, 10, -4 },
{ 30794, 10, -4 },
{ 6494, 10, -4 },
{ -40794, 10, -4 },
{ -40794, 10, -4 },
{ -48894, 10, -4 },
{ 38894, 10, -4 },
{ 14594, 10, -4 },
{ 4647, 10, -4 },
{ -16205, 10, -4 },
{ -6193, 10, -4 },
{ -27045, 10, -4 },
{ -22039, 10, -4 },
{ 42694, 10, -4 },
{ 48894, 10, -4 },
{ 42694, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
15,
15,
16,
16,
17,
19,
20,
21,
22,
24,
24,
25,
27,
28,
30,
31,
32,
33
},
aid2 {
13,
17,
19,
20,
21,
22,
25,
27,
28,
26,
30,
31,
26,
29,
29,
32,
33,
34,
34
}
}
}
}
}
},
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 { 788, 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 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 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 '00000371E07B39800000000000000000000000000001000000003060
C0000000000000015000001F00140000000C4CC19816320682D00400A803A17210028208002420
000888817E0CD80E26BA8CB51B84312864C61198A98798CCF0CEA0000000001000004000000000
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 "N-benzyl-5-(4-methoxybenzoyl)-3-[2-(trifluoromethyl)phenyl
]-4H-isoxazole-5-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 "5-[(4-methoxyphenyl)-oxomethyl]-N-(phenylmethyl)-3-[2-(tri
fluoromethyl)phenyl]-4H-isoxazole-5-carboxamide"
},
{
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-benzyl-5-(4-methoxybenzoyl)-3-[2-(trifluoromethyl
)phenyl]-4H-1,2-oxazole-5-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-benzyl-5-(4-methoxybenzoyl)-3-[2-(trifluoromethyl)phenyl
]-4H-1,2-oxazole-5-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 "5-(4-methoxyphenyl)carbonyl-N-(phenylmethyl)-3-[2-(trifluo
romethyl)phenyl]-4H-1,2-oxazole-5-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-benzyl-5-p-anisoyl-3-[2-(trifluoromethyl)phenyl]-2-isoxa
zoline-5-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/C26H21F3N2O4/c1-34-19-13-11-18(12-14-19)23(32)25(
24(33)30-16-17-7-3-2-4-8-17)15-22(31-35-25)20-9-5-6-10-21(20)26(27,28)29/h2-14
H,15-16H2,1H3,(H,30,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CBFZWEGLWOAWIB-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 { 49, 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 "482.14534164"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H21F3N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C(=O)C2(CC(=NO2)C3=CC=CC=C3C(F)(F)F)C(=O)NC
C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C(=O)C2(CC(=NO2)C3=CC=CC=C3C(F)(F)F)C(=O)NC
C4=CC=CC=C4"
},
{
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 { 77, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.14534164"
}
},
count {
heavy-atom 35,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}