PC-Compounds ::= {
{
id {
id cid 53383451
},
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,
61,
62,
63,
64,
65,
66
},
element {
f,
f,
f,
o,
o,
o,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
20,
21,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
37,
37,
37,
16,
19,
22,
14,
15,
19,
16,
17,
18,
20,
21,
22,
27,
52,
12,
13,
16,
38,
14,
39,
40,
15,
41,
42,
43,
44,
45,
46,
20,
22,
47,
21,
23,
25,
24,
26,
28,
48,
30,
31,
49,
50,
51,
29,
53,
32,
33,
54,
29,
55,
56,
34,
57,
35,
58,
59,
60,
61,
62,
63,
64,
36,
65,
36,
66,
37
},
order {
single,
single,
single,
double,
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,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 8,
top 20,
bottom 22,
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,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 101603, 10, -4 },
{ 115263, 10, -4 },
{ 111603, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 85623, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45702, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 45702, 10, -4 },
{ 95622, 10, -4 },
{ 36641, 10, -4 },
{ 36641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 100622, 10, -4 },
{ 100622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 71962, 10, -4 },
{ 45773, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 82522, 10, -4 },
{ 45773, 10, -4 },
{ 92522, 10, -4 },
{ 31284, 10, -4 },
{ 31284, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 95252, 10, -4 },
{ 103722, 10, -4 },
{ 105991, 10, -4 },
{ 105991, 10, -4 },
{ 103722, 10, -4 },
{ 95252, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 }
},
y {
{ 4183, 10, -3 },
{ 3817, 10, -3 },
{ 2451, 10, -3 },
{ -1683, 10, -3 },
{ -2683, 10, -3 },
{ 317, 10, -3 },
{ -2683, 10, -3 },
{ -183, 10, -3 },
{ 1817, 10, -3 },
{ -1049, 10, -3 },
{ -1683, 10, -3 },
{ -2683, 10, -3 },
{ -1183, 10, -3 },
{ -3183, 10, -3 },
{ -1683, 10, -3 },
{ -1183, 10, -3 },
{ 317, 10, -3 },
{ 317, 10, -3 },
{ -3183, 10, -3 },
{ 1317, 10, -3 },
{ 1317, 10, -3 },
{ -183, 10, -3 },
{ -2177, 10, -4 },
{ 1817, 10, -3 },
{ -4183, 10, -3 },
{ 18516, 10, -4 },
{ -1049, 10, -3 },
{ 2962, 10, -4 },
{ 13378, 10, -4 },
{ 1317, 10, -3 },
{ 2817, 10, -3 },
{ -19151, 10, -4 },
{ -183, 10, -3 },
{ 1817, 10, -3 },
{ 3317, 10, -3 },
{ 2817, 10, -3 },
{ 3317, 10, -3 },
{ -1063, 10, -3 },
{ -32656, 10, -4 },
{ -25753, 10, -4 },
{ -7081, 10, -4 },
{ -7081, 10, -4 },
{ -3658, 10, -3 },
{ -3658, 10, -3 },
{ -11004, 10, -4 },
{ -17907, 10, -4 },
{ -303, 10, -3 },
{ -8376, 10, -4 },
{ -4183, 10, -3 },
{ -4803, 10, -3 },
{ -4183, 10, -3 },
{ -1586, 10, -3 },
{ 24716, 10, -4 },
{ -1586, 10, -3 },
{ -159, 10, -4 },
{ 16499, 10, -4 },
{ 697, 10, -3 },
{ 3127, 10, -3 },
{ -22251, 10, -4 },
{ -2452, 10, -3 },
{ -16051, 10, -4 },
{ -493, 10, -3 },
{ 3539, 10, -4 },
{ 127, 10, -3 },
{ 1507, 10, -3 },
{ 3937, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
18,
18,
21,
23,
24,
24,
26,
28,
30,
31,
34,
35
},
aid2 {
22,
21,
23,
26,
28,
30,
31,
29,
29,
34,
35,
36,
36
}
}
}
}
}
},
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 { 89, 10, 1 }
},
{
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 7
},
{
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 '00000371E07BB1800000000000000000000000000000000000003C60
81000000000000814000001F00100000000D28C1981432C083C00000A803257254008200002102
00088881B874980860B2C091B1942008609600C8C8071C88C08E40000000000000208000000000
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-(1-acetylpiperidine-4-carbonyl)-N-isopropyl-3-[4-(triflu
oromethyl)phenyl]-2H-quinoxaline-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-[(1-acetyl-4-piperidinyl)-oxomethyl]-N-propan-2-yl-3-[4-
(trifluoromethyl)phenyl]-2H-quinoxaline-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-(1-acetylpiperidine-4-carbonyl)-N-propan-2-yl-3-[
4-(trifluoromethyl)phenyl]-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-(1-acetylpiperidine-4-carbonyl)-N-propan-2-yl-3-[4-(trif
luoromethyl)phenyl]-2H-quinoxaline-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 "1-(1-ethanoylpiperidin-4-yl)carbonyl-N-propan-2-yl-3-[4-(t
rifluoromethyl)phenyl]-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-(1-acetylisonipecotoyl)-N-isopropyl-3-[4-(trifluoromethy
l)phenyl]-2H-quinoxaline-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/C27H29F3N4O3/c1-16(2)31-25(36)24-23(18-8-10-20(11
-9-18)27(28,29)30)32-21-6-4-5-7-22(21)34(24)26(37)19-12-14-33(15-13-19)17(3)35
/h4-11,16,19,24H,12-15H2,1-3H3,(H,31,36)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BRZMGTUEHIOQQZ-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 { 37, 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 "514.21917529"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H29F3N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "514.5"
},
{
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)NC(=O)C1C(=NC2=CC=CC=C2N1C(=O)C3CCN(CC3)C(=O)C)C4=CC=
C(C=C4)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 "CC(C)NC(=O)C1C(=NC2=CC=CC=C2N1C(=O)C3CCN(CC3)C(=O)C)C4=CC=
C(C=C4)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 { 821, 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 "514.21917529"
}
},
count {
heavy-atom 37,
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
}
}
}