PC-Compounds ::= {
{
id {
id cid 53377455
},
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
},
element {
cl,
cl,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
21,
22,
24,
27,
14,
23,
11,
14,
28,
10,
13,
12,
23,
33,
10,
12,
15,
14,
13,
17,
16,
18,
19,
29,
20,
30,
21,
31,
22,
32,
20,
34,
35,
22,
24,
25,
26,
36,
27,
37,
38
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 46166, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 72622, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 54256, 10, -4 },
{ 44474, 10, -4 },
{ 39474, 10, -4 },
{ 55301, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 58592, 10, -4 },
{ 95312, 10, -4 },
{ 95312, 10, -4 },
{ 58864, 10, -4 },
{ 41953, 10, -4 },
{ 33308, 10, -4 }
},
y {
{ -28154, 10, -4 },
{ -7671, 10, -4 },
{ 1802, 10, -3 },
{ -27912, 10, -4 },
{ 22088, 10, -4 },
{ -27912, 10, -4 },
{ -7912, 10, -4 },
{ 7088, 10, -4 },
{ -7912, 10, -4 },
{ -12912, 10, -4 },
{ -22912, 10, -4 },
{ 2088, 10, -4 },
{ -12912, 10, -4 },
{ -22912, 10, -4 },
{ -12912, 10, -4 },
{ 7088, 10, -4 },
{ -28259, 10, -4 },
{ -7566, 10, -4 },
{ -7912, 10, -4 },
{ 2088, 10, -4 },
{ -2312, 10, -3 },
{ -12704, 10, -4 },
{ 17088, 10, -4 },
{ 22088, 10, -4 },
{ 32033, 10, -4 },
{ 34112, 10, -4 },
{ 25452, 10, -4 },
{ -34112, 10, -4 },
{ -19112, 10, -4 },
{ 13288, 10, -4 },
{ -34458, 10, -4 },
{ -1366, 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 {
3,
3,
6,
6,
7,
7,
9,
9,
10,
11,
11,
12,
13,
15,
16,
17,
18,
19,
21,
24,
25,
26
},
aid2 {
24,
27,
11,
14,
10,
13,
12,
15,
14,
13,
17,
16,
18,
19,
20,
21,
22,
20,
22,
25,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 632, 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 '00000371C07B30004600000000000000000000000001200000003060
8000000000000081D000001E06100000000C0A85D820B0C182C00008AC0325725400830080250F
10488A592076D80860B2E19791942108609400E8C9871C88808E00004000020200240000800004
040048000000000000'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-dichloro-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-dichloro-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-dichloro-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-dichloro-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-bis(chloranyl)-3-oxidanylidene-4H-quinoxalin-2-y
l]phenyl]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-(6,7-dichloro-3-keto-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/C19H11Cl2N3O2S/c20-11-8-14-15(9-12(11)21)24-19(26
)17(22-14)10-4-1-2-5-13(10)23-18(25)16-6-3-7-27-16/h1-9H,(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 "XACZURRGZKRLIW-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 { 45, 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 "414.9949032"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H11Cl2N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.3"
},
{
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)C2=NC3=CC(=C(C=C3NC2=O)Cl)Cl)NC(=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 "C1=CC=C(C(=C1)C2=NC3=CC(=C(C=C3NC2=O)Cl)Cl)NC(=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 "414.9949032"
}
},
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
}
}
}