PC-Compounds ::= {
{
id {
id cid 3163412
},
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,
6,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26
},
aid2 {
23,
26,
15,
20,
12,
15,
30,
8,
13,
9,
20,
31,
8,
9,
10,
15,
14,
11,
27,
16,
19,
13,
17,
18,
16,
28,
29,
21,
32,
22,
33,
34,
35,
36,
23,
22,
37,
38,
24,
25,
39,
26,
40,
41
},
order {
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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 {
{ 37525, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4666, 10, -3 },
{ 45615, 10, -4 },
{ 35834, 10, -4 },
{ 30834, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 },
{ 4666, 10, -3 },
{ 49951, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 86862, 10, -4 },
{ 95331, 10, -4 },
{ 93062, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 50223, 10, -4 },
{ 33312, 10, -4 },
{ 24668, 10, -4 }
},
y {
{ 1802, 10, -3 },
{ -27912, 10, -4 },
{ 22088, 10, -4 },
{ -27912, 10, -4 },
{ -7912, 10, -4 },
{ 7088, 10, -4 },
{ -7912, 10, -4 },
{ -12912, 10, -4 },
{ 2088, 10, -4 },
{ -12912, 10, -4 },
{ -7912, 10, -4 },
{ -22912, 10, -4 },
{ -12912, 10, -4 },
{ 7088, 10, -4 },
{ -22912, 10, -4 },
{ 2088, 10, -4 },
{ -28259, 10, -4 },
{ -7566, 10, -4 },
{ -12912, 10, -4 },
{ 17088, 10, -4 },
{ -2312, 10, -3 },
{ -12704, 10, -4 },
{ 22088, 10, -4 },
{ 32033, 10, -4 },
{ 34112, 10, -4 },
{ 25452, 10, -4 },
{ -19112, 10, -4 },
{ 13288, 10, -4 },
{ 5188, 10, -4 },
{ -34112, 10, -4 },
{ 3988, 10, -4 },
{ -34458, 10, -4 },
{ -1366, 10, -4 },
{ -18282, 10, -4 },
{ -16012, 10, -4 },
{ -7543, 10, -4 },
{ -26241, 10, -4 },
{ -9583, 10, -4 },
{ 36182, 10, -4 },
{ 39776, 10, -4 },
{ 24804, 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,
5,
5,
7,
7,
8,
9,
10,
11,
12,
12,
13,
14,
17,
18,
21,
23,
24,
25
},
aid2 {
23,
26,
12,
15,
8,
13,
9,
10,
15,
14,
11,
16,
13,
17,
18,
16,
21,
22,
22,
24,
25,
26
}
}
}
}
}
},
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 { 594, 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 3
},
{
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
8000000000000081D000001E04100000000C0885D800B2C182C00008AC0325725400830080250A
104888192074D80860B2E09591942108609400E8C9871C88C08E08000200000200201000040000
040040000000000000'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-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2
-carboxamide"
},
{
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-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophen
ecarboxamide"
},
{
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-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)phen
yl]thiophene-2-carboxamide"
},
{
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-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2
-carboxamide"
},
{
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-[4-methyl-2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]t
hiophene-2-carboxamide"
},
{
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-(3-keto-4H-quinoxalin-2-yl)-4-methyl-phenyl]thiophene
-2-carboxamide"
},
{
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/c1-12-8-9-14(22-19(24)17-7-4-10-26-17
)13(11-12)18-20(25)23-16-6-3-2-5-15(16)21-18/h2-11H,1H3,(H,22,24)(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 "MTPLAVMIMIGCBW-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 { 36, 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 "CC1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O"
},
{
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
}
}
}