PC-Compounds ::= {
{
id {
id cid 53383339
},
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
},
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,
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,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
23,
24,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36
},
aid2 {
9,
15,
25,
33,
7,
11,
15,
8,
9,
38,
16,
19,
9,
10,
37,
12,
13,
14,
17,
18,
16,
20,
39,
40,
41,
42,
43,
44,
45,
46,
47,
19,
24,
22,
48,
23,
49,
25,
26,
50,
22,
23,
28,
51,
52,
27,
53,
29,
27,
54,
55,
30,
31,
32,
56,
34,
57,
35,
58,
33,
59,
60,
36,
61,
36,
62,
63
},
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 10,
below 37,
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
},
conformers {
{
x {
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 65026, 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 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 73116, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 79808, 10, -4 },
{ 74808, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 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 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 74405, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 85974, 10, -4 },
{ 77329, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 }
},
y {
{ -3512, 10, -4 },
{ 6488, 10, -4 },
{ 36433, 10, -4 },
{ 6488, 10, -4 },
{ -18512, 10, -4 },
{ 26488, 10, -4 },
{ -3512, 10, -4 },
{ -23512, 10, -4 },
{ -8512, 10, -4 },
{ -8512, 10, -4 },
{ 11488, 10, -4 },
{ -28512, 10, -4 },
{ -32172, 10, -4 },
{ -14852, 10, -4 },
{ 11488, 10, -4 },
{ 21488, 10, -4 },
{ -18512, 10, -4 },
{ -3512, 10, -4 },
{ 21488, 10, -4 },
{ 6141, 10, -4 },
{ -18512, 10, -4 },
{ -23512, 10, -4 },
{ -8512, 10, -4 },
{ 26834, 10, -4 },
{ 26488, 10, -4 },
{ 1128, 10, -3 },
{ 21696, 10, -4 },
{ -23512, 10, -4 },
{ 2242, 10, -3 },
{ -33512, 10, -4 },
{ -18512, 10, -4 },
{ 29852, 10, -4 },
{ 38512, 10, -4 },
{ -38512, 10, -4 },
{ -23512, 10, -4 },
{ -33512, 10, -4 },
{ -412, 10, -4 },
{ -21612, 10, -4 },
{ -23143, 10, -4 },
{ -31612, 10, -4 },
{ -33882, 10, -4 },
{ -35272, 10, -4 },
{ -37542, 10, -4 },
{ -29072, 10, -4 },
{ -11752, 10, -4 },
{ -9483, 10, -4 },
{ -17952, 10, -4 },
{ -21612, 10, -4 },
{ 2688, 10, -4 },
{ -58, 10, -4 },
{ -29712, 10, -4 },
{ -5412, 10, -4 },
{ 33034, 10, -4 },
{ 8159, 10, -4 },
{ 24817, 10, -4 },
{ 16356, 10, -4 },
{ -36612, 10, -4 },
{ -12312, 10, -4 },
{ 29204, 10, -4 },
{ 44176, 10, -4 },
{ -44712, 10, -4 },
{ -20412, 10, -4 },
{ -36612, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
6,
7,
10,
10,
11,
11,
15,
16,
17,
18,
20,
21,
21,
24,
25,
26,
28,
28,
29,
30,
31,
32,
34,
35
},
aid2 {
25,
33,
11,
15,
16,
19,
9,
17,
18,
16,
20,
19,
24,
22,
23,
26,
22,
23,
27,
29,
27,
30,
31,
32,
34,
35,
33,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 82, 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 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 '00000371E07B30000000000000000000000000000001200000003060
C100000000000081D400001E00100000000CACE1980632C483C00440A803AD72D4048208002522
00088801AE7CD80C66BECCB5BB963928E6F611C8E98798C8C08EC0000000000000208000000000
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-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-2-(4-ph
enylphenyl)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-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-2-(4-p
henylphenyl)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-[3-(furan-2-yl)-2-oxoquinoxal
in-1-yl]-2-(4-phenylphenyl)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-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-(4-
phenylphenyl)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-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-
1-yl]-2-(4-phenylphenyl)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-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-2-(4-p
henylphenyl)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/C30H27N3O3/c1-30(2,3)32-28(34)27(22-17-15-21(16-1
8-22)20-10-5-4-6-11-20)33-24-13-8-7-12-23(24)31-26(29(33)35)25-14-9-19-36-25/h
4-19,27H,1-3H3,(H,32,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NZGCEWTXLXXNSZ-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 { 56, 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 "477.20524173"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H27N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.6"
},
{
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)C2=CC=CC=C2)N3C4=CC=CC=C4N=C(
C3=O)C5=CC=CO5"
},
{
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)C2=CC=CC=C2)N3C4=CC=CC=C4N=C(
C3=O)C5=CC=CO5"
},
{
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 { 749, 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 "477.20524173"
}
},
count {
heavy-atom 36,
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
}
}
}