PC-Compounds ::= {
{
id {
id cid 53383341
},
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
},
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,
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,
9,
9,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34
},
aid2 {
10,
16,
27,
34,
7,
12,
16,
8,
10,
36,
19,
20,
9,
10,
35,
13,
14,
15,
11,
17,
18,
21,
19,
22,
37,
38,
39,
40,
41,
42,
43,
44,
45,
20,
23,
46,
24,
25,
26,
27,
28,
47,
29,
48,
24,
49,
50,
30,
51,
31,
52,
32,
30,
53,
31,
54,
55,
56,
33,
57,
34,
58,
59
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 10,
below 35,
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
},
conformers {
{
x {
{ 3634, 10, -3 },
{ 70981, 10, -4 },
{ 72026, 10, -4 },
{ 5366, 10, -3 },
{ 40001, 10, -4 },
{ 5366, 10, -3 },
{ 5366, 10, -3 },
{ 3, 10, 0 },
{ 6232, 10, -3 },
{ 45, 10, -1 },
{ 6232, 10, -3 },
{ 45, 10, -1 },
{ 2, 10, 0 },
{ 30001, 10, -4 },
{ 3, 10, 0 },
{ 6232, 10, -3 },
{ 70981, 10, -4 },
{ 70981, 10, -4 },
{ 45, 10, -1 },
{ 6232, 10, -3 },
{ 5322, 10, -3 },
{ 3606, 10, -3 },
{ 79641, 10, -4 },
{ 79641, 10, -4 },
{ 71141, 10, -4 },
{ 3606, 10, -3 },
{ 70981, 10, -4 },
{ 5314, 10, -3 },
{ 27, 10, -1 },
{ 62161, 10, -4 },
{ 27, 10, -1 },
{ 80116, 10, -4 },
{ 86808, 10, -4 },
{ 81808, 10, -4 },
{ 48291, 10, -4 },
{ 431, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 23801, 10, -4 },
{ 30001, 10, -4 },
{ 36201, 10, -4 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 70981, 10, -4 },
{ 47887, 10, -4 },
{ 36132, 10, -4 },
{ 8501, 10, -3 },
{ 8501, 10, -3 },
{ 76546, 10, -4 },
{ 36132, 10, -4 },
{ 47759, 10, -4 },
{ 21642, 10, -4 },
{ 62185, 10, -4 },
{ 21642, 10, -4 },
{ 81405, 10, -4 },
{ 92974, 10, -4 },
{ 84329, 10, -4 }
},
y {
{ -3166, 10, -4 },
{ 6834, 10, -4 },
{ 36779, 10, -4 },
{ 6834, 10, -4 },
{ -16827, 10, -4 },
{ 26834, 10, -4 },
{ -3166, 10, -4 },
{ -16826, 10, -4 },
{ -8166, 10, -4 },
{ -8166, 10, -4 },
{ -18166, 10, -4 },
{ 11834, 10, -4 },
{ -16826, 10, -4 },
{ -26827, 10, -4 },
{ -6826, 10, -4 },
{ 11834, 10, -4 },
{ -3166, 10, -4 },
{ -23166, 10, -4 },
{ 21834, 10, -4 },
{ 21834, 10, -4 },
{ -23234, 10, -4 },
{ 6488, 10, -4 },
{ -8166, 10, -4 },
{ -18166, 10, -4 },
{ -33581, 10, -4 },
{ 27181, 10, -4 },
{ 26834, 10, -4 },
{ -3365, 10, -3 },
{ 11626, 10, -4 },
{ -38858, 10, -4 },
{ 22042, 10, -4 },
{ 22767, 10, -4 },
{ 30198, 10, -4 },
{ 38858, 10, -4 },
{ -66, 10, -4 },
{ -22196, 10, -4 },
{ -10626, 10, -4 },
{ -16826, 10, -4 },
{ -23026, 10, -4 },
{ -26827, 10, -4 },
{ -33027, 10, -4 },
{ -26826, 10, -4 },
{ -6826, 10, -4 },
{ -626, 10, -4 },
{ -6826, 10, -4 },
{ 3034, 10, -4 },
{ -20072, 10, -4 },
{ 288, 10, -4 },
{ -5066, 10, -4 },
{ -21266, 10, -4 },
{ -36619, 10, -4 },
{ 3338, 10, -3 },
{ -3673, 10, -3 },
{ 8505, 10, -4 },
{ -45058, 10, -4 },
{ 25163, 10, -4 },
{ 16702, 10, -4 },
{ 2955, 10, -3 },
{ 44522, 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
},
aid1 {
3,
3,
4,
4,
6,
6,
7,
9,
9,
11,
11,
12,
12,
16,
17,
18,
18,
19,
21,
22,
23,
25,
26,
27,
28,
29,
32,
33
},
aid2 {
27,
34,
12,
16,
19,
20,
10,
11,
17,
18,
21,
19,
22,
20,
23,
24,
25,
26,
28,
29,
24,
30,
31,
32,
30,
31,
33,
34
}
}
}
}
}
},
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 { 803, 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 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 '00000371E07B30000000000000000000000000000001200000003060
C1000000000000C1D400001E00100000000CACE1980632C4C3C00440A803AD72D4048208002522
00088801AE7CD80C66BECCB5BB963928E6F611C8E98798C8C08E80000200001000200000040000
200040000000000000'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-(1-na
phthyl)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-(1-n
aphthalenyl)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-naphthalen-1-ylacetamide"
},
{
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-nap
hthalen-1-ylacetamide"
},
{
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-naphthalen-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-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-2-(1-n
aphthyl)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/C28H25N3O3/c1-28(2,3)30-26(32)25(20-13-8-11-18-10
-4-5-12-19(18)20)31-22-15-7-6-14-21(22)29-24(27(31)33)23-16-9-17-34-23/h4-17,2
5H,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 "KQEBHALXNYQPPM-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 "451.18959167"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H25N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "451.5"
},
{
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=CC2=CC=CC=C21)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=CC2=CC=CC=C21)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 "451.18959167"
}
},
count {
heavy-atom 34,
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
}
}
}