PC-Compounds ::= {
{
id {
id cid 49719832
},
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
},
element {
s,
s,
o,
o,
n,
n,
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,
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
14,
14,
14,
14,
16,
17,
17,
18,
18,
19
},
aid2 {
11,
13,
16,
19,
12,
15,
10,
13,
13,
15,
26,
8,
9,
20,
21,
10,
22,
23,
12,
24,
25,
11,
12,
15,
16,
27,
28,
17,
18,
29,
19,
30,
31
},
order {
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 78551, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 92564, 10, -4 },
{ 94643, 10, -4 },
{ 85983, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 65719, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 96713, 10, -4 },
{ 100307, 10, -4 },
{ 85335, 10, -4 }
},
y {
{ 14621, 10, -4 },
{ -19882, 10, -4 },
{ 26574, 10, -4 },
{ -10747, 10, -4 },
{ -1474, 10, -4 },
{ 6574, 10, -4 },
{ 1574, 10, -4 },
{ -3426, 10, -4 },
{ 11574, 10, -4 },
{ 1574, 10, -4 },
{ 11574, 10, -4 },
{ 16574, 10, -4 },
{ 6574, 10, -4 },
{ -2087, 10, -4 },
{ -2087, 10, -4 },
{ -10747, 10, -4 },
{ -11792, 10, -4 },
{ -21574, 10, -4 },
{ -26574, 10, -4 },
{ 265, 10, -3 },
{ -4252, 10, -4 },
{ -8176, 10, -4 },
{ -8176, 10, -4 },
{ 174, 10, -2 },
{ 10497, 10, -4 },
{ 11943, 10, -4 },
{ 34, 10, -4 },
{ 4019, 10, -4 },
{ -7185, 10, -4 },
{ -24095, 10, -4 },
{ -3274, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
5,
5,
10,
16,
17,
18
},
aid2 {
11,
13,
16,
19,
10,
13,
11,
17,
18,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 378, 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 5
},
{
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 1
},
{
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 '00000371C07330006000000000000000000000000001624000003000
0000000000005801E000001E0410000000080C85D600B19192C81008AC01A572740003F0A96508
3949981D3040C888203AE09D1184018028910268C9671809001000000000000000000000000000
000200000000000000'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-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(2-thieny
l)acetamide"
},
{
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-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-thiophen-
2-ylacetamide"
},
{
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-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-y
l)-2-thiophen-2-ylacetamide"
},
{
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-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-thiophen-
2-ylacetamide"
},
{
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-(7-oxidanylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2
-thiophen-2-yl-ethanamide"
},
{
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-(7-keto-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(2-thien
yl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H12N2O2S2/c16-10-5-1-4-9-12(10)19-13(14-9)15-1
1(17)7-8-3-2-6-18-8/h2-3,6H,1,4-5,7H2,(H,14,15,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GSUUTNVNXBRYQC-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 { 22, 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 "292.03401998"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H12N2O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "292.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C(C(=O)C1)SC(=N2)NC(=O)CC3=CC=CS3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C(C(=O)C1)SC(=N2)NC(=O)CC3=CC=CS3"
},
{
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 { 116, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "292.03401998"
}
},
count {
heavy-atom 19,
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
}
}
}