PC-Compounds ::= {
{
id {
id cid 54691675
},
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,
s,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
15,
16,
16,
18,
18,
18,
22,
22,
23
},
aid2 {
12,
14,
14,
18,
21,
22,
15,
29,
17,
19,
11,
17,
24,
19,
21,
28,
21,
23,
20,
12,
13,
15,
14,
20,
16,
17,
25,
19,
26,
27,
23,
30,
31
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
triple,
double,
single,
single,
double,
single,
double,
single,
single,
single,
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 {
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 107157, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 3732, 10, -3 },
{ 91279, 10, -4 },
{ 107157, 10, -4 },
{ 61656, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 76279, 10, -4 },
{ 86279, 10, -4 },
{ 5855, 10, -3 },
{ 101279, 10, -4 },
{ 116667, 10, -4 },
{ 116667, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 88179, 10, -4 },
{ 31951, 10, -4 },
{ 121683, 10, -4 },
{ 121683, 10, -4 }
},
y {
{ -8871, 10, -4 },
{ -824, 10, -4 },
{ -10054, 10, -4 },
{ -20824, 10, -4 },
{ 9176, 10, -4 },
{ -824, 10, -4 },
{ 9176, 10, -4 },
{ -18144, 10, -4 },
{ -26234, 10, -4 },
{ 26234, 10, -4 },
{ 4176, 10, -4 },
{ -5824, 10, -4 },
{ 7224, 10, -4 },
{ -824, 10, -4 },
{ -10824, 10, -4 },
{ -5824, 10, -4 },
{ 4176, 10, -4 },
{ -9484, 10, -4 },
{ -9484, 10, -4 },
{ 16729, 10, -4 },
{ -18144, 10, -4 },
{ -13144, 10, -4 },
{ -23144, 10, -4 },
{ 15376, 10, -4 },
{ -8924, 10, -4 },
{ -11604, 10, -4 },
{ -1559, 10, -3 },
{ -23513, 10, -4 },
{ -23924, 10, -4 },
{ -95, 10, -2 },
{ -26788, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
7,
7,
9,
9,
11,
11,
12,
13,
15,
16,
22
},
aid2 {
12,
14,
21,
22,
11,
17,
21,
23,
12,
13,
15,
14,
16,
17,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 59, 10, 1 }
},
{
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 8
},
{
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 3
},
{
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 4
},
{
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 '00000371C073B0006000000000000000000000000001624000002000
0000000000004001E000001E04100800000C0CC5DA04ADD192C81208BC0635777400A3F1A9712A
3949C81C186CC888A622E0181084500C2ED503E8992E8000000C00000000000000000000000000
000000000000000000'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 "2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)s
ulfanyl]-N-thiazol-2-yl-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 "2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)t
hio]-N-(2-thiazolyl)acetamide"
},
{
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 "2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin
-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide"
},
{
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 "2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)s
ulfanyl]-N-(1,3-thiazol-2-yl)acetamide"
},
{
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 "2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyr
idin-2-yl)sulfanyl]-N-(1,3-thiazol-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 "2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)
thio]-N-thiazol-2-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/C13H8N4O3S3/c14-4-6-10-11(7(18)3-8(19)16-10)23-12
(6)22-5-9(20)17-13-15-1-2-21-13/h1-3H,5H2,(H,15,17,20)(H2,16,18,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BBKMULMXGAODRE-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 { 12, 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 "363.97585365"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H8N4O3S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CSC(=N1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CSC(=N1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N"
},
{
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 { 197, 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 "363.97585365"
}
},
count {
heavy-atom 23,
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
}
}
}