PC-Compounds ::= {
{
id {
id cid 54737159
},
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
},
element {
s,
s,
f,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
12,
13,
15,
15,
15,
16,
16,
16,
17,
17,
19,
20,
20,
21,
22,
24,
24,
24
},
aid2 {
10,
14,
14,
16,
19,
13,
36,
18,
23,
11,
18,
25,
12,
23,
29,
11,
14,
11,
13,
19,
20,
17,
21,
22,
24,
23,
26,
27,
18,
28,
21,
22,
30,
31,
32,
33,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 101279, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 3732, 10, -3 },
{ 91279, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 101279, 10, -4 },
{ 3732, 10, -3 },
{ 61279, 10, -4 },
{ 121279, 10, -4 },
{ 76279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 106279, 10, -4 },
{ 106279, 10, -4 },
{ 116279, 10, -4 },
{ 116279, 10, -4 },
{ 86279, 10, -4 },
{ 131279, 10, -4 },
{ 3732, 10, -3 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 23291, 10, -4 },
{ 88179, 10, -4 },
{ 103179, 10, -4 },
{ 119379, 10, -4 },
{ 119379, 10, -4 },
{ 131279, 10, -4 },
{ 137479, 10, -4 },
{ 131279, 10, -4 },
{ 31951, 10, -4 }
},
y {
{ 9488, 10, -4 },
{ 144, 10, -3 },
{ 144, 10, -3 },
{ 2144, 10, -3 },
{ -856, 10, -3 },
{ 144, 10, -3 },
{ -856, 10, -3 },
{ -1588, 10, -3 },
{ -6607, 10, -4 },
{ 644, 10, -3 },
{ -356, 10, -3 },
{ -1588, 10, -3 },
{ 1144, 10, -3 },
{ 144, 10, -3 },
{ -1588, 10, -3 },
{ -722, 10, -3 },
{ 644, 10, -3 },
{ -356, 10, -3 },
{ -722, 10, -3 },
{ -2454, 10, -3 },
{ -722, 10, -3 },
{ -2454, 10, -3 },
{ -722, 10, -3 },
{ -1588, 10, -3 },
{ -1476, 10, -3 },
{ -934, 10, -3 },
{ -13326, 10, -4 },
{ 954, 10, -3 },
{ -2125, 10, -3 },
{ -2991, 10, -3 },
{ -1851, 10, -4 },
{ -2991, 10, -3 },
{ -2208, 10, -3 },
{ -1588, 10, -3 },
{ -968, 10, -3 },
{ 2454, 10, -3 }
},
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,
12,
12,
13,
15,
15,
17,
19,
20
},
aid2 {
10,
14,
11,
18,
11,
14,
11,
13,
19,
20,
17,
21,
22,
18,
21,
22
}
}
}
}
}
},
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 { 548, 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 7
},
{
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 '00000371C07331006000000000000000000000000001600000003040
0000000000004001C000001F04100800000C0C85DA08B3F192C81208AC022772740082F1A9612A
38099804206CC8882422C099918460086A9502C8D9071080000E08000000000000001000000000
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 "N-(2-fluoro-4-methyl-phenyl)-2-[(7-hydroxy-5-oxo-4H-thiazo
lo[4,5-b]pyridin-2-yl)sulfanyl]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-(2-fluoro-4-methylphenyl)-2-[(7-hydroxy-5-oxo-4H-thiazol
o[4,5-b]pyridin-2-yl)thio]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 "N-(2-fluoro-4-methylphenyl)-2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]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 "N-(2-fluoro-4-methylphenyl)-2-[(7-hydroxy-5-oxo-4H-[1,3]th
iazolo[4,5-b]pyridin-2-yl)sulfanyl]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 "N-(2-fluoranyl-4-methyl-phenyl)-2-[(7-oxidanyl-5-oxidanyli
dene-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]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-(2-fluoro-4-methyl-phenyl)-2-[(7-hydroxy-5-keto-4H-thiaz
olo[4,5-b]pyridin-2-yl)thio]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/C15H12FN3O3S2/c1-7-2-3-9(8(16)4-7)17-12(22)6-23-1
5-19-14-13(24-15)10(20)5-11(21)18-14/h2-5H,6H2,1H3,(H,17,22)(H2,18,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CEXDEIGNDYKNLL-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 { 23, 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 "365.03041176"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H12FN3O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)F"
},
{
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 { 145, 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 "365.03041176"
}
},
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
}
}
}