PC-Compounds ::= {
{
id {
id cid 54691650
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
n,
n,
n,
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,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
13,
15,
16,
16,
18,
18,
18,
19,
19,
21,
21,
22,
23,
23,
24,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
12,
14,
14,
18,
15,
37,
22,
27,
24,
28,
17,
20,
11,
17,
29,
19,
20,
33,
26,
12,
13,
15,
14,
26,
16,
17,
30,
20,
31,
32,
21,
23,
22,
34,
24,
25,
35,
25,
36,
38,
39,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
triple,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
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,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 121279, 10, -4 },
{ 131279, 10, -4 },
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 3732, 10, -3 },
{ 91279, 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 },
{ 101279, 10, -4 },
{ 86279, 10, -4 },
{ 106279, 10, -4 },
{ 116279, 10, -4 },
{ 106279, 10, -4 },
{ 121279, 10, -4 },
{ 116279, 10, -4 },
{ 5855, 10, -3 },
{ 131279, 10, -4 },
{ 136279, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 88179, 10, -4 },
{ 103179, 10, -4 },
{ 103179, 10, -4 },
{ 119379, 10, -4 },
{ 31951, 10, -4 },
{ 131279, 10, -4 },
{ 137479, 10, -4 },
{ 131279, 10, -4 },
{ 13091, 10, -3 },
{ 139379, 10, -4 },
{ 141648, 10, -4 }
},
y {
{ -8586, 10, -4 },
{ -538, 10, -4 },
{ -20538, 10, -4 },
{ -538, 10, -4 },
{ -17859, 10, -4 },
{ 9462, 10, -4 },
{ -538, 10, -4 },
{ 9462, 10, -4 },
{ -17859, 10, -4 },
{ 26519, 10, -4 },
{ 4462, 10, -4 },
{ -5538, 10, -4 },
{ 7509, 10, -4 },
{ -538, 10, -4 },
{ -10538, 10, -4 },
{ -5538, 10, -4 },
{ 4462, 10, -4 },
{ -9199, 10, -4 },
{ -17859, 10, -4 },
{ -9199, 10, -4 },
{ -9199, 10, -4 },
{ -9199, 10, -4 },
{ -26519, 10, -4 },
{ -17859, 10, -4 },
{ -26519, 10, -4 },
{ 17014, 10, -4 },
{ -538, 10, -4 },
{ -26519, 10, -4 },
{ 15662, 10, -4 },
{ -8638, 10, -4 },
{ -11319, 10, -4 },
{ -15304, 10, -4 },
{ -23228, 10, -4 },
{ -3829, 10, -4 },
{ -31889, 10, -4 },
{ -31889, 10, -4 },
{ -23638, 10, -4 },
{ -6738, 10, -4 },
{ -538, 10, -4 },
{ 5662, 10, -4 },
{ -29619, 10, -4 },
{ -31889, 10, -4 },
{ -23419, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
11,
11,
12,
13,
15,
16,
19,
19,
21,
22,
23,
24
},
aid2 {
12,
14,
11,
17,
12,
13,
15,
14,
16,
17,
21,
23,
22,
24,
25,
25
}
}
}
}
}
},
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 { 694, 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 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 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 '00000371C07B38006000000000000000000000000001200000003040
0000000000004001C000001E04100800000C0C85D802B2C782C006089C0625525000A30980212A
1008881406ECC80DA622E4B19B84702E66D419EAF90FB050030C00400002000040000080000400
008000000000000000'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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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/C18H15N3O5S2/c1-25-12-4-3-9(5-13(12)26-2)20-15(24
)8-27-18-10(7-19)16-17(28-18)11(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,
21,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XLXIVFCIUMDJBS-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 { 18, 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 "417.04531293"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H15N3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)OC"
},
{
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 { 174, 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 "417.04531293"
}
},
count {
heavy-atom 28,
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
}
}
}