PC-Compounds ::= {
{
id {
id cid 53383134
},
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
},
element {
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33
},
aid2 {
9,
12,
6,
11,
12,
8,
9,
39,
16,
18,
7,
9,
34,
10,
35,
36,
13,
14,
15,
17,
37,
38,
16,
19,
18,
40,
41,
42,
43,
44,
45,
46,
47,
48,
20,
22,
23,
21,
24,
49,
25,
50,
28,
29,
26,
51,
27,
52,
25,
53,
54,
30,
55,
30,
56,
31,
57,
32,
58,
59,
33,
60,
33,
61,
62
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 9,
below 34,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 66962, 10, -4 },
{ 76962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 37041, 10, -4 },
{ 37041, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 27981, 10, -4 },
{ 27981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 6001, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 57932, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 61592, 10, -4 },
{ 63862, 10, -4 },
{ 72331, 10, -4 },
{ 82331, 10, -4 },
{ 80062, 10, -4 },
{ 71592, 10, -4 },
{ 37113, 10, -4 },
{ 37113, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 22623, 10, -4 },
{ 22623, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 14631, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -3, 10, 0 },
{ -3366, 10, -3 },
{ -1634, 10, -3 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ 4653, 10, -4 },
{ 25347, 10, -4 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ 9792, 10, -4 },
{ 20208, 10, -4 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ -35, 10, -1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ -19, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -231, 10, -2 },
{ -35369, 10, -4 },
{ -331, 10, -2 },
{ -24631, 10, -4 },
{ -3056, 10, -3 },
{ -3903, 10, -3 },
{ -3676, 10, -3 },
{ -1944, 10, -3 },
{ -1097, 10, -3 },
{ -1324, 10, -3 },
{ -1546, 10, -4 },
{ 31546, 10, -4 },
{ -138, 10, -2 },
{ -381, 10, -2 },
{ 6671, 10, -4 },
{ 23329, 10, -4 },
{ -219, 10, -2 },
{ -462, 10, -2 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ -381, 10, -2 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ 381, 10, -2 }
},
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 {
3,
3,
5,
5,
6,
11,
11,
12,
16,
17,
17,
19,
20,
21,
21,
22,
23,
24,
26,
27,
28,
29,
31,
32
},
aid2 {
11,
12,
16,
18,
7,
16,
19,
18,
20,
22,
23,
24,
25,
28,
29,
26,
27,
25,
30,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 713, 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 3
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
C1000000000000815000001E00100000000CA8C1980432C083C00000A803257254008200002102
00088801A874980860B2C095B1942008609600C8C8071888808E00000000000000200000000000
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)-4-phenyl-b
utanamide"
},
{
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)-4-phenylbut
anamide"
},
{
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)-4-phenylbutanamide"
},
{
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)-4-phenylbut
anamide"
},
{
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)-
4-phenyl-butanamide"
},
{
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)-4-phenyl-
butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H29N3O2/c1-28(2,3)30-26(32)24(19-18-20-12-6-4-
7-13-20)31-23-17-11-10-16-22(23)29-25(27(31)33)21-14-8-5-9-15-21/h4-17,24H,18-
19H2,1-3H3,(H,30,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LGXHADYIDLQVFC-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 { 52, 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 "439.22597718"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H29N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.5"
},
{
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(CCC1=CC=CC=C1)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(CCC1=CC=CC=C1)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 "439.22597718"
}
},
count {
heavy-atom 33,
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
}
}
}