PC-Compounds ::= {
{
id {
id cid 53383142
},
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,
57,
58,
59
},
element {
f,
f,
f,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
31,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
30,
30,
30,
11,
17,
9,
13,
17,
10,
11,
37,
18,
19,
11,
12,
36,
14,
15,
16,
20,
21,
18,
22,
38,
39,
40,
41,
42,
43,
44,
45,
46,
19,
26,
27,
23,
47,
24,
48,
28,
49,
25,
50,
25,
51,
30,
29,
52,
31,
32,
29,
53,
54,
33,
55,
34,
56,
35,
57,
35,
58,
59
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 11,
bottom 12,
below 36,
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,
57,
58,
59
},
conformers {
{
x {
{ 76301, 10, -4 },
{ 89962, 10, -4 },
{ 86301, 10, -4 },
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 2934, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 2068, 10, -3 },
{ 3434, 10, -3 },
{ 2434, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 41291, 10, -4 },
{ 43369, 10, -4 },
{ 1758, 10, -3 },
{ 1531, 10, -3 },
{ 2378, 10, -3 },
{ 2897, 10, -3 },
{ 3744, 10, -3 },
{ 39709, 10, -4 },
{ 29709, 10, -4 },
{ 2124, 10, -3 },
{ 1897, 10, -3 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 29132, 10, -4 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 86671, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 }
},
y {
{ -3683, 10, -3 },
{ -3317, 10, -3 },
{ -1951, 10, -3 },
{ -817, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -2317, 10, -3 },
{ 2183, 10, -3 },
{ -817, 10, -3 },
{ -2817, 10, -3 },
{ -1317, 10, -3 },
{ -1317, 10, -3 },
{ 683, 10, -3 },
{ -3317, 10, -3 },
{ -3683, 10, -3 },
{ -1951, 10, -3 },
{ 683, 10, -3 },
{ 1683, 10, -3 },
{ 1683, 10, -3 },
{ -2317, 10, -3 },
{ -817, 10, -3 },
{ 1484, 10, -4 },
{ -2817, 10, -3 },
{ -1317, 10, -3 },
{ -2317, 10, -3 },
{ 22177, 10, -4 },
{ 2183, 10, -3 },
{ 6622, 10, -4 },
{ 17038, 10, -4 },
{ -2817, 10, -3 },
{ 1683, 10, -3 },
{ 3183, 10, -3 },
{ 2183, 10, -3 },
{ 3683, 10, -3 },
{ 3183, 10, -3 },
{ -507, 10, -3 },
{ -2627, 10, -3 },
{ -278, 10, -2 },
{ -3627, 10, -3 },
{ -38539, 10, -4 },
{ -3993, 10, -3 },
{ -422, 10, -2 },
{ -3373, 10, -3 },
{ -1641, 10, -3 },
{ -1414, 10, -3 },
{ -2261, 10, -3 },
{ -2627, 10, -3 },
{ -197, 10, -3 },
{ -4716, 10, -4 },
{ -3437, 10, -3 },
{ -1007, 10, -3 },
{ 28376, 10, -4 },
{ 3501, 10, -4 },
{ 20159, 10, -4 },
{ 1063, 10, -3 },
{ 3493, 10, -3 },
{ 1873, 10, -3 },
{ 4303, 10, -3 },
{ 3493, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
9,
12,
12,
13,
13,
17,
18,
20,
21,
22,
23,
24,
26,
27,
27,
28,
31,
32,
33,
34
},
aid2 {
13,
17,
18,
19,
11,
20,
21,
18,
22,
19,
26,
23,
24,
28,
25,
25,
29,
31,
32,
29,
33,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 806, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 5
},
{
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 '00000371E07B31800000000000000000000000000000000000003060
C1000000000000815000001F00100000000CA8C1981432C083C00000A803257254008200002102
00088801A874980860B2C095B1942008609600C8C8071888C08E40000000000000208000000000
000040000000000000'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-tert-butyl-2-(2-oxo-3-phenyl-quinoxalin-1-yl)-2-[4-(trif
luoromethyl)phenyl]acetamide"
},
{
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-tert-butyl-2-(2-oxo-3-phenyl-1-quinoxalinyl)-2-[4-(trifl
uoromethyl)phenyl]acetamide"
},
{
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-tert-butyl-2-(2-oxo-3-phenylquinoxalin-1-y
l)-2-[4-(trifluoromethyl)phenyl]acetamide"
},
{
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-tert-butyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-[4-(trifl
uoromethyl)phenyl]acetamide"
},
{
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-tert-butyl-2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)-
2-[4-(trifluoromethyl)phenyl]ethanamide"
},
{
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-tert-butyl-2-(2-keto-3-phenyl-quinoxalin-1-yl)-2-[4-(tri
fluoromethyl)phenyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H24F3N3O2/c1-26(2,3)32-24(34)23(18-13-15-19(16
-14-18)27(28,29)30)33-21-12-8-7-11-20(21)31-22(25(33)35)17-9-5-4-6-10-17/h4-16
,23H,1-3H3,(H,32,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JHVMILRIBDXHSS-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 { 54, 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 "479.18206150"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H24F3N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C(F)(F)F)N2C3=CC=CC=C3N=C(C2=
O)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 "CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C(F)(F)F)N2C3=CC=CC=C3N=C(C2=
O)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 { 618, 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 "479.18206150"
}
},
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
}
}
}