PC-Compounds ::= {
{
id {
id cid 53383347
},
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
},
element {
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,
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,
8,
8,
8,
9,
9,
9,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31
},
aid2 {
10,
16,
23,
31,
9,
12,
16,
8,
10,
34,
17,
18,
32,
13,
14,
15,
10,
11,
33,
19,
20,
17,
21,
35,
36,
37,
38,
39,
40,
41,
42,
43,
18,
22,
23,
24,
44,
25,
45,
26,
46,
27,
47,
29,
28,
48,
28,
49,
27,
50,
51,
32,
30,
52,
31,
53,
54
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
triple,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 11,
below 33,
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
},
conformers {
{
x {
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 65026, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 2934, 10, -3 },
{ 4666, 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 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 73116, 10, -4 },
{ 79808, 10, -4 },
{ 74808, 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 },
{ 63981, 10, -4 },
{ 49951, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 7801, 10, -3 },
{ 63981, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 74405, 10, -4 },
{ 85974, 10, -4 },
{ 77329, 10, -4 }
},
y {
{ -6682, 10, -4 },
{ 3318, 10, -4 },
{ 33263, 10, -4 },
{ 3318, 10, -4 },
{ -21682, 10, -4 },
{ 23318, 10, -4 },
{ -31682, 10, -4 },
{ -26682, 10, -4 },
{ -6682, 10, -4 },
{ -11682, 10, -4 },
{ -11682, 10, -4 },
{ 8318, 10, -4 },
{ -31682, 10, -4 },
{ -35342, 10, -4 },
{ -18022, 10, -4 },
{ 8318, 10, -4 },
{ 18318, 10, -4 },
{ 18318, 10, -4 },
{ -6682, 10, -4 },
{ -21682, 10, -4 },
{ 2971, 10, -4 },
{ 23665, 10, -4 },
{ 23318, 10, -4 },
{ -11682, 10, -4 },
{ -26682, 10, -4 },
{ 811, 10, -3 },
{ 18526, 10, -4 },
{ -21682, 10, -4 },
{ 19251, 10, -4 },
{ 26682, 10, -4 },
{ 35342, 10, -4 },
{ -26682, 10, -4 },
{ -3582, 10, -4 },
{ -24782, 10, -4 },
{ -26313, 10, -4 },
{ -34782, 10, -4 },
{ -37051, 10, -4 },
{ -38442, 10, -4 },
{ -40712, 10, -4 },
{ -32242, 10, -4 },
{ -14922, 10, -4 },
{ -12652, 10, -4 },
{ -21122, 10, -4 },
{ -482, 10, -4 },
{ -24782, 10, -4 },
{ -3228, 10, -4 },
{ 29864, 10, -4 },
{ -8582, 10, -4 },
{ -32882, 10, -4 },
{ 4989, 10, -4 },
{ 21647, 10, -4 },
{ 13186, 10, -4 },
{ 26034, 10, -4 },
{ 41006, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
6,
9,
11,
11,
12,
12,
16,
17,
19,
20,
21,
22,
23,
24,
25,
26,
29,
30
},
aid2 {
23,
31,
12,
16,
17,
18,
10,
19,
20,
17,
21,
18,
22,
24,
25,
26,
27,
29,
28,
28,
27,
30,
31
}
}
}
}
}
},
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 { 8, 10, 2 }
},
{
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 5
},
{
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 5
},
{
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 '00000371E07BB0000000000000000000000000000001200000003060
8000000000000081D000001E00100000000CACE1980632C483C00440B807AD72D404A208002522
00088801AE7CD80CE6BECCB5BB963928E6F611C8E98F98C8C08E40000000000000208000000000
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-cyanophenyl)-2-[3-(2-furyl)-2-oxo-quinox
alin-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-cyanophenyl)-2-[3-(2-furanyl)-2-oxo-1-qu
inoxalinyl]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-cyanophenyl)-2-[3-(furan-2
-yl)-2-oxoquinoxalin-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-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoquin
oxalin-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-cyanophenyl)-2-[3-(furan-2-yl)-2-oxidany
lidene-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-(4-cyanophenyl)-2-[3-(2-furyl)-2-keto-quino
xalin-1-yl]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/C25H22N4O3/c1-25(2,3)28-23(30)22(17-12-10-16(15-2
6)11-13-17)29-19-8-5-4-7-18(19)27-21(24(29)31)20-9-6-14-32-20/h4-14,22H,1-3H3,
(H,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WVDGEVCIHZGGCG-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 "426.16919058"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H22N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "426.5"
},
{
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)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=
CC=CO4"
},
{
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)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=
CC=CO4"
},
{
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 { 987, 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 "426.16919058"
}
},
count {
heavy-atom 32,
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
}
}
}