PC-Compounds ::= {
{
id {
id cid 3163413
},
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
11,
11,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
22,
23,
24,
24,
25,
25,
26
},
aid2 {
18,
23,
26,
13,
22,
11,
13,
27,
9,
12,
10,
22,
30,
9,
10,
14,
13,
15,
12,
16,
17,
18,
28,
19,
29,
20,
31,
21,
32,
19,
33,
21,
34,
35,
23,
24,
25,
36,
26,
37,
38
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
double,
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
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 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 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 45615, 10, -4 },
{ 35834, 10, -4 },
{ 30834, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 49951, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 86671, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 50223, 10, -4 },
{ 33312, 10, -4 },
{ 24668, 10, -4 }
},
y {
{ -12912, 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 },
{ 2088, 10, -4 },
{ -22912, 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 },
{ 3988, 10, -4 },
{ -34458, 10, -4 },
{ -1366, 10, -4 },
{ 5188, 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 {
2,
2,
5,
5,
6,
6,
8,
8,
9,
10,
11,
11,
12,
14,
15,
16,
17,
18,
20,
23,
24,
25
},
aid2 {
23,
26,
11,
13,
9,
12,
10,
14,
13,
15,
12,
16,
17,
18,
19,
20,
21,
19,
21,
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 { 599, 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 '00000371C07B30004400000000000000000000000001200000003060
8000000000000081D000001E06100000000C0A85D820B0C182C00008AC0325725400830080250F
104888192076D80860B2E19791942108609400E8C9871C88808E00004020000200200000804000
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-chloro-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-chloro-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-chloro-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-chloro-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-chloranyl-2-(3-oxidanylidene-4H-quinoxalin-2-yl)pheny
l]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-[4-chloro-2-(3-keto-4H-quinoxalin-2-yl)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/C19H12ClN3O2S/c20-11-7-8-13(22-18(24)16-6-3-9-26-
16)12(10-11)17-19(25)23-15-5-2-1-4-14(15)21-17/h1-10H,(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 "QSWYNUPJWYWAER-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 { 38, 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 "381.0338755"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H12ClN3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.8"
},
{
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=C2C(=C1)NC(=O)C(=N2)C3=C(C=CC(=C3)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=C2C(=C1)NC(=O)C(=N2)C3=C(C=CC(=C3)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 "381.0338755"
}
},
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
}
}
}