PC-Compounds ::= {
{
id {
id cid 21083682
},
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
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
14,
14,
14,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26
},
aid2 {
18,
26,
15,
16,
7,
15,
30,
9,
16,
33,
8,
12,
8,
11,
10,
10,
13,
27,
13,
28,
15,
18,
29,
16,
17,
31,
32,
19,
20,
21,
22,
34,
23,
35,
24,
36,
25,
37,
25,
38,
26,
39,
40,
41
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 117026, 10, -4 },
{ 115981, 10, -4 },
{ 54641, 10, -4 },
{ 9866, 10, -3 },
{ 63359, 10, -4 },
{ 9866, 10, -3 },
{ 9, 10, 0 },
{ 9, 10, 0 },
{ 72, 10, -1 },
{ 8106, 10, -3 },
{ 8106, 10, -3 },
{ 10732, 10, -3 },
{ 72, 10, -1 },
{ 46038, 10, -4 },
{ 10732, 10, -3 },
{ 54679, 10, -4 },
{ 37359, 10, -4 },
{ 115981, 10, -4 },
{ 28718, 10, -4 },
{ 3732, 10, -3 },
{ 125116, 10, -4 },
{ 20038, 10, -4 },
{ 28641, 10, -4 },
{ 131807, 10, -4 },
{ 2, 10, 0 },
{ 126807, 10, -4 },
{ 81132, 10, -4 },
{ 81132, 10, -4 },
{ 66642, 10, -4 },
{ 9866, 10, -3 },
{ 50042, 10, -4 },
{ 42071, 10, -4 },
{ 63383, 10, -4 },
{ 28742, 10, -4 },
{ 42678, 10, -4 },
{ 126405, 10, -4 },
{ 14681, 10, -4 },
{ 28617, 10, -4 },
{ 137973, 10, -4 },
{ 14619, 10, -4 },
{ 129329, 10, -4 }
},
y {
{ 17033, 10, -4 },
{ -12912, 10, -4 },
{ -7637, 10, -4 },
{ -12912, 10, -4 },
{ 7329, 10, -4 },
{ 7088, 10, -4 },
{ -7912, 10, -4 },
{ 2088, 10, -4 },
{ 2296, 10, -4 },
{ 7434, 10, -4 },
{ -13259, 10, -4 },
{ 2088, 10, -4 },
{ -812, 10, -3 },
{ 7396, 10, -4 },
{ -7912, 10, -4 },
{ 2363, 10, -4 },
{ 243, 10, -3 },
{ 7088, 10, -4 },
{ 7463, 10, -4 },
{ -757, 10, -3 },
{ 302, 10, -3 },
{ 2496, 10, -4 },
{ -12537, 10, -4 },
{ 10452, 10, -4 },
{ -7504, 10, -4 },
{ 19112, 10, -4 },
{ 13634, 10, -4 },
{ -19458, 10, -4 },
{ -11241, 10, -4 },
{ -19112, 10, -4 },
{ 1213, 10, -3 },
{ 12161, 10, -4 },
{ 13529, 10, -4 },
{ 13663, 10, -4 },
{ -10691, 10, -4 },
{ -3044, 10, -4 },
{ 5617, 10, -4 },
{ -18737, 10, -4 },
{ 9804, 10, -4 },
{ -10583, 10, -4 },
{ 24776, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
6,
6,
7,
7,
8,
9,
9,
11,
12,
17,
17,
18,
19,
20,
21,
22,
23,
24
},
aid2 {
18,
26,
7,
15,
8,
12,
8,
11,
10,
10,
13,
13,
15,
19,
20,
21,
22,
23,
24,
25,
25,
26
}
}
}
}
}
},
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 { 573, 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 2
},
{
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 4
},
{
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 '00000371C07B30004000000000000000000000000001200000003060
8000000000000081D000001E04100000000C0885D800B0C182C00008AC0325725400830080210A
104888192074980860B2E0D5D1942008609400E8C8071888808E00008000040000200001000008
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-[2-oxo-3-(2-thienyl)-1H-quinoxalin-6-yl]-2-phenyl-acetam
ide"
},
{
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-(2-oxo-3-thiophen-2-yl-1H-quinoxalin-6-yl)-2-phenylaceta
mide"
},
{
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-(2-oxo-3-thiophen-2-yl-1H-quinoxalin-6-yl)
-2-phenylacetamide"
},
{
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-(2-oxo-3-thiophen-2-yl-1H-quinoxalin-6-yl)-2-phenylaceta
mide"
},
{
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-(2-oxidanylidene-3-thiophen-2-yl-1H-quinoxalin-6-yl)-2-p
henyl-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-[2-keto-3-(2-thienyl)-1H-quinoxalin-6-yl]-2-phenyl-aceta
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H15N3O2S/c24-18(11-13-5-2-1-3-6-13)21-14-8-9-1
5-16(12-14)22-19(20(25)23-15)17-7-4-10-26-17/h1-10,12H,11H2,(H,21,24)(H,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HIWQAMOXCSTZSZ-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 { 31, 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 "361.08849790"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H15N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CC(=O)NC2=CC3=C(C=C2)NC(=O)C(=N3)C4=CC=CS4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CC(=O)NC2=CC3=C(C=C2)NC(=O)C(=N3)C4=CC=CS4"
},
{
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 { 988, 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 "361.08849790"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}