PC-Compounds ::= {
{
id {
id cid 53377430
},
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
},
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,
c,
h,
h,
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,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
24,
27,
15,
23,
7,
15,
30,
8,
11,
16,
23,
39,
8,
12,
13,
10,
12,
17,
13,
18,
14,
15,
28,
29,
16,
19,
20,
31,
32,
33,
34,
35,
36,
21,
37,
22,
38,
22,
40,
41,
24,
25,
26,
42,
27,
43,
44
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
42,
43,
44
},
conformers {
{
x {
{ 46166, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 63961, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 54256, 10, -4 },
{ 44474, 10, -4 },
{ 39474, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 55301, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 58592, 10, -4 },
{ 95312, 10, -4 },
{ 95312, 10, -4 },
{ 58864, 10, -4 },
{ 41953, 10, -4 },
{ 33308, 10, -4 }
},
y {
{ 1802, 10, -3 },
{ -27912, 10, -4 },
{ 22088, 10, -4 },
{ -27912, 10, -4 },
{ -7912, 10, -4 },
{ 7088, 10, -4 },
{ -22912, 10, -4 },
{ -12912, 10, -4 },
{ -2312, 10, -3 },
{ -12704, 10, -4 },
{ -12912, 10, -4 },
{ -28259, 10, -4 },
{ -7566, 10, -4 },
{ -7912, 10, -4 },
{ -22912, 10, -4 },
{ 2088, 10, -4 },
{ -28154, 10, -4 },
{ -7671, 10, -4 },
{ -12912, 10, -4 },
{ 7088, 10, -4 },
{ -7912, 10, -4 },
{ 2088, 10, -4 },
{ 17088, 10, -4 },
{ 22088, 10, -4 },
{ 32033, 10, -4 },
{ 34112, 10, -4 },
{ 25452, 10, -4 },
{ -34458, 10, -4 },
{ -1366, 10, -4 },
{ -34112, 10, -4 },
{ -22796, 10, -4 },
{ -31274, 10, -4 },
{ -33511, 10, -4 },
{ -2313, 10, -4 },
{ -455, 10, -3 },
{ -13028, 10, -4 },
{ -19112, 10, -4 },
{ 13288, 10, -4 },
{ 3988, 10, -4 },
{ -11012, 10, -4 },
{ 5188, 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,
9,
10,
11,
14,
14,
16,
19,
20,
21,
24,
25,
26
},
aid2 {
24,
27,
7,
15,
8,
11,
8,
12,
13,
10,
12,
13,
15,
16,
19,
20,
21,
22,
22,
25,
26,
27
}
}
}
}
}
},
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 { 623, 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 '00000371E07B30004000000000000000000000000001200000003060
8000000000000081D000001E04100000000C0885D800B2C182C00008AC0325725400830080250A
104888192074D80860B2E09591942108609400E8C9871C88808E88000040001200201000008000
240040000000000000'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-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)phenyl]thiophe
ne-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-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thio
phenecarboxamide"
},
{
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-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)
phenyl]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-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)phenyl]thiophe
ne-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-[2-(6,7-dimethyl-3-oxidanylidene-4H-quinoxalin-2-yl)phen
yl]thiophene-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-6,7-dimethyl-4H-quinoxalin-2-yl)phenyl]thioph
ene-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/C21H17N3O2S/c1-12-10-16-17(11-13(12)2)24-21(26)19
(22-16)14-6-3-4-7-15(14)23-20(25)18-8-5-9-27-18/h3-11H,1-2H3,(H,23,25)(H,24,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZVIDSTBQVSGQBD-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 { 39, 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 "375.10414797"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H17N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1C)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)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 "CC1=CC2=C(C=C1C)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)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 "375.10414797"
}
},
count {
heavy-atom 27,
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
}
}
}