PC-Compounds ::= {
{
id {
id cid 54734369
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
14,
14,
16,
16,
17,
18,
18,
19,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
11,
19,
12,
32,
17,
23,
13,
20,
24,
15,
9,
13,
25,
14,
15,
27,
11,
16,
12,
13,
15,
12,
17,
18,
19,
26,
21,
20,
28,
29,
22,
22,
30,
31,
33,
34,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 107404, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 107404, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 113241, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 109331, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 119441, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 94651, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -1353, 10, -4 },
{ 106, 10, -2 },
{ 156, 10, -2 },
{ -194, 10, -2 },
{ -44, 10, -2 },
{ 106, 10, -2 },
{ -194, 10, -2 },
{ -44, 10, -2 },
{ -144, 10, -2 },
{ -44, 10, -2 },
{ -44, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -17447, 10, -4 },
{ 106, 10, -2 },
{ -44, 10, -2 },
{ -94, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 106, 10, -2 },
{ 256, 10, -2 },
{ 6, 10, -2 },
{ -256, 10, -2 },
{ -2334, 10, -3 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -94, 10, -2 },
{ 218, 10, -2 },
{ 137, 10, -2 },
{ 137, 10, -2 },
{ 256, 10, -2 },
{ 318, 10, -2 },
{ 256, 10, -2 },
{ 5969, 10, -4 },
{ 37, 10, -2 },
{ -4769, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
9,
9,
10,
10,
11,
14,
14,
16,
17,
18,
20,
21
},
aid2 {
11,
19,
9,
13,
11,
16,
12,
13,
12,
17,
18,
19,
21,
20,
22,
22
}
}
}
}
}
},
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 { 553, 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 6
},
{
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 '00000371C07B38004000000000000000000000000001200000003040
0000000000004001C000001E04100800000C0C85D002B2C782C006088C0225525000830880212A
1048881D076CC80E262AECF19B85702C66D419F8F907D050030001000002000010000200000400
002000000000000000'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-(2,5-dimethoxyphenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]py
ridine-6-carboxamide"
},
{
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-(2,5-dimethoxyphenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]py
ridine-6-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-(2,5-dimethoxyphenyl)-7-hydroxy-5-oxo-4H-t
hieno[3,2-b]pyridine-6-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-(2,5-dimethoxyphenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]py
ridine-6-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-(2,5-dimethoxyphenyl)-7-oxidanyl-5-oxidanylidene-4H-thie
no[3,2-b]pyridine-6-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-(2,5-dimethoxyphenyl)-7-hydroxy-5-keto-4H-thieno[3,2-b]p
yridine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H14N2O5S/c1-22-8-3-4-11(23-2)10(7-8)18-16(21)1
2-13(19)14-9(5-6-24-14)17-15(12)20/h3-7H,1-2H3,(H,18,21)(H2,17,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NVCYXTAPFIRQBS-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 { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.06234272"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H14N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=C(C=C1)OC)NC(=O)C2=C(C3=C(C=CS3)NC2=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=C(C=C1)OC)NC(=O)C2=C(C3=C(C=CS3)NC2=O)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 { 125, 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 "346.06234272"
}
},
count {
heavy-atom 24,
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
}
}
}