PC-Compounds ::= {
{
id {
id cid 53383425
},
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
},
element {
f,
f,
f,
o,
o,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
36,
37,
39,
39,
39
},
aid2 {
38,
38,
38,
14,
20,
11,
15,
20,
12,
14,
41,
13,
16,
30,
37,
62,
32,
37,
13,
14,
40,
17,
18,
19,
21,
16,
22,
24,
42,
43,
44,
45,
46,
47,
48,
49,
50,
23,
25,
26,
27,
51,
28,
31,
29,
52,
33,
53,
34,
54,
29,
55,
30,
56,
57,
32,
36,
58,
36,
35,
59,
35,
60,
38,
61,
39,
63,
64,
65
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 13,
bottom 14,
below 40,
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
},
conformers {
{
x {
{ 102601, 10, -4 },
{ 106261, 10, -4 },
{ 92601, 10, -4 },
{ 8028, 10, -3 },
{ 593, 10, -2 },
{ 543, 10, -2 },
{ 7162, 10, -3 },
{ 543, 10, -2 },
{ 34887, 10, -4 },
{ 20949, 10, -4 },
{ 6296, 10, -3 },
{ 8028, 10, -3 },
{ 6296, 10, -3 },
{ 7162, 10, -3 },
{ 4564, 10, -3 },
{ 4564, 10, -3 },
{ 88941, 10, -4 },
{ 7528, 10, -3 },
{ 8528, 10, -3 },
{ 543, 10, -2 },
{ 7162, 10, -3 },
{ 367, 10, -2 },
{ 4564, 10, -3 },
{ 367, 10, -2 },
{ 8028, 10, -3 },
{ 7162, 10, -3 },
{ 27639, 10, -4 },
{ 4564, 10, -3 },
{ 27639, 10, -4 },
{ 36979, 10, -4 },
{ 36979, 10, -4 },
{ 28319, 10, -4 },
{ 88941, 10, -4 },
{ 8028, 10, -3 },
{ 88941, 10, -4 },
{ 28319, 10, -4 },
{ 25, 10, -1 },
{ 97601, 10, -4 },
{ 2, 10, 0 },
{ 6296, 10, -3 },
{ 6852, 10, -3 },
{ 85841, 10, -4 },
{ 9431, 10, -3 },
{ 92041, 10, -4 },
{ 69911, 10, -4 },
{ 7218, 10, -3 },
{ 8065, 10, -3 },
{ 9065, 10, -3 },
{ 88381, 10, -4 },
{ 79911, 10, -4 },
{ 36772, 10, -4 },
{ 36772, 10, -4 },
{ 8028, 10, -3 },
{ 66251, 10, -4 },
{ 22282, 10, -4 },
{ 51009, 10, -4 },
{ 22282, 10, -4 },
{ 36979, 10, -4 },
{ 9431, 10, -3 },
{ 8028, 10, -3 },
{ 2295, 10, -3 },
{ 39028, 10, -4 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 }
},
y {
{ 29214, 10, -4 },
{ 42874, 10, -4 },
{ 46535, 10, -4 },
{ 7874, 10, -4 },
{ -15786, 10, -4 },
{ 2874, 10, -4 },
{ -7126, 10, -4 },
{ 22874, 10, -4 },
{ -36844, 10, -4 },
{ -28796, 10, -4 },
{ 7874, 10, -4 },
{ -12126, 10, -4 },
{ 17874, 10, -4 },
{ 2874, 10, -4 },
{ 7874, 10, -4 },
{ 17874, 10, -4 },
{ -17126, 10, -4 },
{ -20786, 10, -4 },
{ -3465, 10, -4 },
{ -7126, 10, -4 },
{ 22874, 10, -4 },
{ 2528, 10, -4 },
{ -12126, 10, -4 },
{ 23221, 10, -4 },
{ 17874, 10, -4 },
{ 32874, 10, -4 },
{ 7666, 10, -4 },
{ -22126, 10, -4 },
{ 18082, 10, -4 },
{ -27126, 10, -4 },
{ -7126, 10, -4 },
{ -22126, 10, -4 },
{ 22874, 10, -4 },
{ 37874, 10, -4 },
{ 32874, 10, -4 },
{ -12126, 10, -4 },
{ -37874, 10, -4 },
{ 37874, 10, -4 },
{ -46535, 10, -4 },
{ 1674, 10, -4 },
{ -12495, 10, -4 },
{ -22495, 10, -4 },
{ -20226, 10, -4 },
{ -11756, 10, -4 },
{ -17686, 10, -4 },
{ -26155, 10, -4 },
{ -23886, 10, -4 },
{ -6565, 10, -4 },
{ 1904, 10, -4 },
{ -365, 10, -4 },
{ -3672, 10, -4 },
{ 29421, 10, -4 },
{ 11674, 10, -4 },
{ 35974, 10, -4 },
{ 4546, 10, -4 },
{ -25226, 10, -4 },
{ 21203, 10, -4 },
{ -926, 10, -4 },
{ 19774, 10, -4 },
{ 44074, 10, -4 },
{ -9026, 10, -4 },
{ -41458, 10, -4 },
{ -43435, 10, -4 },
{ -51904, 10, -4 },
{ -49635, 10, -4 }
},
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
},
aid1 {
9,
9,
10,
10,
11,
15,
15,
16,
21,
21,
22,
23,
23,
24,
25,
26,
27,
28,
30,
31,
32,
33,
34
},
aid2 {
30,
37,
32,
37,
14,
16,
22,
24,
25,
26,
27,
28,
31,
29,
33,
34,
29,
30,
32,
36,
36,
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 { 956, 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 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 2
},
{
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 '00000371E07BB1800000000000000000000000000001600000003060
C100000000005881F400001F00100000000CA8C19F1433D0B7C99000A8032772740082802DA512
A0099921B874D88868B2C09DB1942108689602C8C9A71C89C09E48000040000000209000008000
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-1-(2-methyl-3H-benzimidazole-5-carbonyl)-3-[4
-(trifluoromethyl)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 "N-tert-butyl-1-[(2-methyl-3H-benzimidazol-5-yl)-oxomethyl]
-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 "N-tert-butyl-1-(2-methyl-3H-benzimida
zole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxa
mide"
},
{
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-1-(2-methyl-3H-benzimidazole-5-carbonyl)-3-[4
-(trifluoromethyl)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 "N-tert-butyl-1-[(2-methyl-3H-benzimidazol-5-yl)carbonyl]-3
-[4-(trifluoromethyl)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 "N-tert-butyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)-3-[4
-(trifluoromethyl)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/C29H26F3N5O2/c1-16-33-20-14-11-18(15-22(20)34-16)
27(39)37-23-8-6-5-7-21(23)35-24(25(37)26(38)36-28(2,3)4)17-9-12-19(13-10-17)29
(30,31)32/h5-15,25H,1-4H3,(H,33,34)(H,36,38)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MBVWLEZJUFBQQM-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 { 55, 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 "533.20385958"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H26F3N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC2=C(N1)C=C(C=C2)C(=O)N3C(C(=NC4=CC=CC=C43)C5=CC=C(C=
C5)C(F)(F)F)C(=O)NC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC2=C(N1)C=C(C=C2)C(=O)N3C(C(=NC4=CC=CC=C43)C5=CC=C(C=
C5)C(F)(F)F)C(=O)NC(C)(C)C"
},
{
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 { 904, 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 "533.20385958"
}
},
count {
heavy-atom 39,
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
}
}
}