PC-Compounds ::= {
{
id {
id cid 54693369
},
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
},
element {
s,
s,
s,
s,
o,
o,
o,
n,
n,
n,
n,
n,
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,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
13,
13,
14,
15,
15,
17,
18,
18,
20,
20,
20,
24,
24,
24,
26,
26,
26
},
aid2 {
14,
16,
16,
20,
23,
25,
24,
25,
17,
32,
19,
21,
13,
19,
27,
21,
23,
31,
11,
23,
25,
22,
14,
15,
17,
16,
22,
18,
19,
28,
21,
29,
30,
26,
33,
34,
35,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
triple,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 107157, 10, -4 },
{ 124758, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 3732, 10, -3 },
{ 91279, 10, -4 },
{ 107157, 10, -4 },
{ 116667, 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 },
{ 133893, 10, -4 },
{ 116667, 10, -4 },
{ 141983, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 88179, 10, -4 },
{ 31951, 10, -4 },
{ 130426, 10, -4 },
{ 138353, 10, -4 },
{ 145628, 10, -4 },
{ 146999, 10, -4 },
{ 138339, 10, -4 }
},
y {
{ -8871, 10, -4 },
{ -824, 10, -4 },
{ -10054, 10, -4 },
{ -7266, 10, -4 },
{ -20824, 10, -4 },
{ 9176, 10, -4 },
{ -824, 10, -4 },
{ 9176, 10, -4 },
{ -18144, 10, -4 },
{ -26234, 10, -4 },
{ -23144, 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 },
{ -11334, 10, -4 },
{ -13144, 10, -4 },
{ -5456, 10, -4 },
{ 15376, 10, -4 },
{ -8924, 10, -4 },
{ -11604, 10, -4 },
{ -1559, 10, -3 },
{ -23513, 10, -4 },
{ -23924, 10, -4 },
{ -16474, 10, -4 },
{ -1564, 10, -3 },
{ -10472, 10, -4 },
{ -1811, 10, -4 },
{ -44, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
8,
8,
10,
10,
11,
13,
13,
14,
15,
17,
18
},
aid2 {
14,
16,
23,
25,
13,
19,
11,
23,
25,
14,
15,
17,
16,
18,
19
}
}
}
}
}
},
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 { 654, 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 10
},
{
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 6
},
{
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 '00000371C073B0007000000000000000000000000001624000002000
0000000000004001E000001E04180800000C0C85D80083D182C00208BE0625527000B301826128
19058814004CC888A622E0181084500C36D503E8990E8000000C00000000000000000000000000
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-(5-ethylsulfanyl-1,3,4-thiadiazol-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-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]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-(5-ethylsulfanyl-1,3,4-thiadiazol-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-(5-ethylsulfanyl-1,3,4-thiadiazol-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-(5-ethylsulfanyl-1,3,4-thiadiazol-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-[5-(ethylthio)-1,3,4-thiadiazol-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/C14H11N5O3S4/c1-2-23-14-19-18-13(26-14)17-9(22)5-
24-12-6(4-15)10-11(25-12)7(20)3-8(21)16-10/h3H,2,5H2,1H3,(H2,16,20,21)(H,17,18
,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YMBFCWFPNGWBTN-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 { 19, 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 "424.97447392"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H11N5O3S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCSC1=NN=C(S1)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 "CCSC1=NN=C(S1)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 { 235, 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 "424.97447392"
}
},
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
}
}
}