PC-Compounds ::= {
{
id {
id cid 53348007
},
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,
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,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
16,
16,
17,
18,
18,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
13,
14,
15,
19,
8,
19,
30,
10,
15,
33,
9,
11,
8,
9,
16,
18,
15,
11,
20,
22,
14,
17,
24,
17,
19,
25,
21,
31,
32,
23,
34,
26,
35,
23,
36,
27,
37,
39,
28,
38,
29,
40,
27,
41,
42,
29,
43,
44
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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 {
{ 49718, 10, -4 },
{ 68069, 10, -4 },
{ 68069, 10, -4 },
{ 59409, 10, -4 },
{ 50749, 10, -4 },
{ 50749, 10, -4 },
{ 68069, 10, -4 },
{ 68069, 10, -4 },
{ 59409, 10, -4 },
{ 42088, 10, -4 },
{ 42088, 10, -4 },
{ 35, 10, -1 },
{ 50749, 10, -4 },
{ 4, 10, 0 },
{ 59409, 10, -4 },
{ 7673, 10, -3 },
{ 41671, 10, -4 },
{ 7673, 10, -3 },
{ 59409, 10, -4 },
{ 33149, 10, -4 },
{ 8539, 10, -3 },
{ 33149, 10, -4 },
{ 8539, 10, -3 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 24088, 10, -4 },
{ 24088, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 5404, 10, -3 },
{ 7673, 10, -3 },
{ 40392, 10, -4 },
{ 50749, 10, -4 },
{ 7673, 10, -3 },
{ 33221, 10, -4 },
{ 90759, 10, -4 },
{ 33221, 10, -4 },
{ 219, 10, -2 },
{ 90759, 10, -4 },
{ 381, 10, -2 },
{ 18731, 10, -4 },
{ 18731, 10, -4 },
{ 138, 10, -2 },
{ 219, 10, -2 }
},
y {
{ 27668, 10, -4 },
{ -3222, 10, -3 },
{ 1778, 10, -3 },
{ 278, 10, -3 },
{ -3222, 10, -3 },
{ -1222, 10, -3 },
{ -1222, 10, -3 },
{ -222, 10, -3 },
{ -1722, 10, -3 },
{ -2722, 10, -3 },
{ -1722, 10, -3 },
{ 21099, 10, -4 },
{ 1778, 10, -3 },
{ 2976, 10, -3 },
{ -2722, 10, -3 },
{ -1722, 10, -3 },
{ 13729, 10, -4 },
{ 278, 10, -3 },
{ 1278, 10, -3 },
{ -32566, 10, -4 },
{ -1222, 10, -3 },
{ -11873, 10, -4 },
{ -222, 10, -3 },
{ 21099, 10, -4 },
{ 3842, 10, -3 },
{ -27428, 10, -4 },
{ -17012, 10, -4 },
{ 2976, 10, -3 },
{ 3842, 10, -3 },
{ -32, 10, -3 },
{ -2342, 10, -3 },
{ 7662, 10, -4 },
{ -3842, 10, -3 },
{ 898, 10, -3 },
{ -38766, 10, -4 },
{ -1532, 10, -3 },
{ -5674, 10, -4 },
{ 1573, 10, -3 },
{ 88, 10, -3 },
{ 43789, 10, -4 },
{ -30549, 10, -4 },
{ -13891, 10, -4 },
{ 2976, 10, -3 },
{ 43789, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
14,
16,
18,
20,
21,
22,
24,
25,
26,
28
},
aid2 {
13,
14,
10,
15,
9,
11,
8,
16,
18,
15,
11,
20,
22,
14,
17,
24,
17,
25,
21,
23,
26,
23,
27,
28,
29,
27,
29
}
}
}
}
}
},
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 { 681, 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
C100000000004881F400001E04100000000C0881D80030C1C2C00008AC0325725400830080250A
104888192074D80860B2E09591942108609400E8C9871C88808E00000000000600200000000000
0C0040000000000000'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-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzothiophene-2-car
boxamide"
},
{
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-(3-oxo-4H-quinoxalin-2-yl)phenyl]-1-benzothiophene-2-
carboxamide"
},
{
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-(3-oxo-4H-quinoxalin-2-yl)phenyl]-1-ben
zothiophene-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-(3-oxo-4H-quinoxalin-2-yl)phenyl]-1-benzothiophene-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-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]-1-benzoth
iophene-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)phenyl]benzothiophene-2-ca
rboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H15N3O2S/c27-22(20-13-14-7-1-6-12-19(14)29-20)
25-16-9-3-2-8-15(16)21-23(28)26-18-11-5-4-10-17(18)24-21/h1-13H,(H,25,27)(H,26
,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YIXGPGKFRKECOS-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 "397.08849790"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H15N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.5"
},
{
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)C=C(S2)C(=O)NC3=CC=CC=C3C4=NC5=CC=CC=C5NC4=O"
},
{
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)C=C(S2)C(=O)NC3=CC=CC=C3C4=NC5=CC=CC=C5NC4=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 "397.08849790"
}
},
count {
heavy-atom 29,
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
}
}
}