PC-Compounds ::= {
{
id {
id cid 53383133
},
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 {
o,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
9,
15,
26,
33,
7,
11,
15,
8,
9,
35,
16,
17,
9,
10,
34,
12,
13,
14,
18,
19,
16,
20,
36,
37,
38,
39,
40,
41,
42,
43,
44,
17,
21,
22,
23,
45,
24,
46,
25,
47,
27,
48,
28,
29,
26,
49,
26,
50,
27,
51,
52,
30,
53,
31,
54,
32,
55,
32,
56,
57,
58,
59,
60
},
order {
double,
double,
single,
single,
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,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 10,
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
},
conformers {
{
x {
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 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 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 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 },
{ 29132, 10, -4 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 86671, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 },
{ 75101, 10, -4 },
{ 81301, 10, -4 },
{ 87501, 10, -4 }
},
y {
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ -225, 10, -2 },
{ 225, 10, -2 },
{ -75, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 75, 10, -2 },
{ -325, 10, -2 },
{ -3616, 10, -3 },
{ -1884, 10, -3 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ 2153, 10, -4 },
{ 22847, 10, -4 },
{ 225, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 7292, 10, -4 },
{ -225, 10, -2 },
{ 17708, 10, -4 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 325, 10, -2 },
{ -375, 10, -2 },
{ -44, 10, -2 },
{ -256, 10, -2 },
{ -27131, 10, -4 },
{ -356, 10, -2 },
{ -37869, 10, -4 },
{ -3926, 10, -3 },
{ -4153, 10, -3 },
{ -3306, 10, -3 },
{ -1574, 10, -3 },
{ -1347, 10, -3 },
{ -2194, 10, -3 },
{ -256, 10, -2 },
{ -13, 10, -2 },
{ -4046, 10, -4 },
{ 29046, 10, -4 },
{ -337, 10, -2 },
{ -94, 10, -2 },
{ 4171, 10, -4 },
{ 20829, 10, -4 },
{ 113, 10, -2 },
{ 356, 10, -2 },
{ 194, 10, -2 },
{ 437, 10, -2 },
{ 356, 10, -2 },
{ -375, 10, -2 },
{ -437, 10, -2 },
{ -375, 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 {
4,
4,
6,
6,
7,
10,
10,
11,
11,
15,
16,
18,
19,
20,
21,
22,
22,
23,
24,
25,
28,
29,
30,
31
},
aid2 {
11,
15,
16,
17,
9,
18,
19,
16,
20,
17,
21,
23,
24,
25,
27,
28,
29,
26,
26,
27,
30,
31,
32,
32
}
}
}
}
}
},
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 { 729, 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 4
},
{
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 6
},
{
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
C1000000000000815000001E00100000000CACC1980632C683C00400A803257254008208002122
00088801AE7C980C66B2C4B5BB94302864D611C8E80798D8838E20000000000000204000000000
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-(4-methoxyphenyl)-2-(2-oxo-3-phenyl-quinoxa
lin-1-yl)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-(4-methoxyphenyl)-2-(2-oxo-3-phenyl-1-quino
xalinyl)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-(4-methoxyphenyl)-2-(2-oxo-3-
phenylquinoxalin-1-yl)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-(4-methoxyphenyl)-2-(2-oxo-3-phenylquinoxal
in-1-yl)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-(4-methoxyphenyl)-2-(2-oxidanylidene-3-phen
yl-quinoxalin-1-yl)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-meth
oxyphenyl)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/C27H27N3O3/c1-27(2,3)29-25(31)24(19-14-16-20(33-4
)17-15-19)30-22-13-9-8-12-21(22)28-23(26(30)32)18-10-6-5-7-11-18/h5-17,24H,1-4
H3,(H,29,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KADJTQXLXQXLII-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 { 45, 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 "441.20524173"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H27N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.5"
},
{
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)OC)N2C3=CC=CC=C3N=C(C2=O)C4=C
C=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)OC)N2C3=CC=CC=C3N=C(C2=O)C4=C
C=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 { 71, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.20524173"
}
},
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
}
}
}