PC-Compounds ::= {
{
id {
id cid 53383445
},
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,
60
},
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,
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,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
34,
34,
35,
35,
36
},
aid2 {
33,
33,
33,
15,
20,
9,
15,
46,
14,
17,
20,
16,
18,
10,
11,
37,
12,
38,
39,
13,
40,
41,
13,
42,
43,
44,
45,
15,
16,
47,
19,
18,
21,
22,
23,
24,
25,
26,
48,
27,
49,
28,
50,
29,
51,
31,
32,
27,
52,
53,
30,
54,
30,
55,
33,
34,
56,
35,
57,
36,
58,
36,
59,
60
},
order {
single,
single,
single,
double,
double,
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,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 7,
top 15,
bottom 16,
below 47,
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,
60
},
conformers {
{
x {
{ 84962, 10, -4 },
{ 98622, 10, -4 },
{ 94962, 10, -4 },
{ 72641, 10, -4 },
{ 5166, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 73686, 10, -4 },
{ 81777, 10, -4 },
{ 83468, 10, -4 },
{ 88468, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 2934, 10, -3 },
{ 38, 10, -1 },
{ 89962, 10, -4 },
{ 2068, 10, -3 },
{ 2934, 10, -3 },
{ 2068, 10, -3 },
{ 72966, 10, -4 },
{ 67486, 10, -4 },
{ 73038, 10, -4 },
{ 86792, 10, -4 },
{ 78677, 10, -4 },
{ 81552, 10, -4 },
{ 89132, 10, -4 },
{ 93484, 10, -4 },
{ 92616, 10, -4 },
{ 6088, 10, -3 },
{ 55321, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 58612, 10, -4 },
{ 72641, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 },
{ 2934, 10, -3 },
{ 43369, 10, -4 },
{ 1531, 10, -3 },
{ 2934, 10, -3 },
{ 1531, 10, -3 }
},
y {
{ 3683, 10, -3 },
{ 3317, 10, -3 },
{ 1951, 10, -3 },
{ -183, 10, -3 },
{ -2549, 10, -3 },
{ -1683, 10, -3 },
{ -683, 10, -3 },
{ 1317, 10, -3 },
{ -2183, 10, -3 },
{ -31775, 10, -4 },
{ -17763, 10, -4 },
{ -33854, 10, -4 },
{ -25194, 10, -4 },
{ -183, 10, -3 },
{ -683, 10, -3 },
{ 817, 10, -3 },
{ -183, 10, -3 },
{ 817, 10, -3 },
{ 1317, 10, -3 },
{ -1683, 10, -3 },
{ -7177, 10, -4 },
{ 13516, 10, -4 },
{ 2317, 10, -3 },
{ 817, 10, -3 },
{ -2183, 10, -3 },
{ -2038, 10, -4 },
{ 8378, 10, -4 },
{ 2817, 10, -3 },
{ 1317, 10, -3 },
{ 2317, 10, -3 },
{ -1683, 10, -3 },
{ -3183, 10, -3 },
{ 2817, 10, -3 },
{ -2183, 10, -3 },
{ -3683, 10, -3 },
{ -3183, 10, -3 },
{ -15639, 10, -4 },
{ -31775, 10, -4 },
{ -37941, 10, -4 },
{ -14118, 10, -4 },
{ -12393, 10, -4 },
{ -39751, 10, -4 },
{ -36376, 10, -4 },
{ -28838, 10, -4 },
{ -20587, 10, -4 },
{ -22199, 10, -4 },
{ -803, 10, -3 },
{ -13376, 10, -4 },
{ 19716, 10, -4 },
{ 2627, 10, -3 },
{ 197, 10, -3 },
{ -5159, 10, -4 },
{ 11499, 10, -4 },
{ 3437, 10, -3 },
{ 1007, 10, -3 },
{ -1063, 10, -3 },
{ -3493, 10, -3 },
{ -1873, 10, -3 },
{ -4303, 10, -3 },
{ -3493, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
17,
17,
18,
19,
19,
21,
22,
23,
24,
25,
25,
26,
28,
29,
31,
32,
34,
35
},
aid2 {
15,
18,
21,
22,
23,
24,
26,
27,
28,
29,
31,
32,
27,
30,
30,
34,
35,
36,
36
}
}
}
}
}
},
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 { 824, 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 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 "2021.05.07"
},
value binary '00000371E07B31800000000000000000000000000001800000003060
C1000000000000815000001F00100000000C28C1981430C083C00000A803257254008200002502
00088881B874D80860B2C095B1942108609600C8C9871888C08E40000000000000208000000000
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 "1-benzoyl-N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-2H-q
uinoxaline-2-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 "1-benzoyl-N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-2H-q
uinoxaline-2-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 "1-benzoyl-N-cyclopentyl-3-[4-(trifluoromethyl)pheny
l]-2H-quinoxaline-2-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 "1-benzoyl-N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-2H-q
uinoxaline-2-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-cyclopentyl-1-(phenylcarbonyl)-3-[4-(trifluoromethyl)phe
nyl]-2H-quinoxaline-2-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 "1-benzoyl-N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-2H-q
uinoxaline-2-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/C28H24F3N3O2/c29-28(30,31)20-16-14-18(15-17-20)24
-25(26(35)32-21-10-4-5-11-21)34(23-13-7-6-12-22(23)33-24)27(36)19-8-2-1-3-9-19
/h1-3,6-9,12-17,21,25H,4-5,10-11H2,(H,32,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IKZMRMIVORYCGQ-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 { 59, 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 "491.18206150"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H24F3N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "491.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)NC(=O)C2C(=NC3=CC=CC=C3N2C(=O)C4=CC=CC=C4)C5=CC=C
(C=C5)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 "C1CCC(C1)NC(=O)C2C(=NC3=CC=CC=C3N2C(=O)C4=CC=CC=C4)C5=CC=C
(C=C5)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 { 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 "491.18206150"
}
},
count {
heavy-atom 36,
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
}
}
}