PC-Compounds ::= {
{
id {
id cid 54693352
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
11,
12,
12,
14,
14,
14,
15,
16,
16,
16,
17,
17,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
9,
13,
13,
16,
11,
36,
18,
19,
10,
18,
24,
10,
13,
12,
19,
29,
10,
11,
17,
15,
20,
15,
21,
23,
25,
19,
26,
27,
18,
28,
22,
30,
22,
31,
32,
33,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 3732, 10, -3 },
{ 55443, 10, -4 },
{ 91279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 101279, 10, -4 },
{ 61279, 10, -4 },
{ 116279, 10, -4 },
{ 106279, 10, -4 },
{ 76279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 86279, 10, -4 },
{ 106279, 10, -4 },
{ 121279, 10, -4 },
{ 116279, 10, -4 },
{ 121279, 10, -4 },
{ 3732, 10, -3 },
{ 103179, 10, -4 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 23291, 10, -4 },
{ 88179, 10, -4 },
{ 103179, 10, -4 },
{ 127479, 10, -4 },
{ 119379, 10, -4 },
{ 126648, 10, -4 },
{ 124379, 10, -4 },
{ 11591, 10, -3 },
{ 31951, 10, -4 }
},
y {
{ 9488, 10, -4 },
{ 144, 10, -3 },
{ 2144, 10, -3 },
{ -856, 10, -3 },
{ 144, 10, -3 },
{ -856, 10, -3 },
{ -6607, 10, -4 },
{ -1588, 10, -3 },
{ 644, 10, -3 },
{ -356, 10, -3 },
{ 1144, 10, -3 },
{ -1588, 10, -3 },
{ 144, 10, -3 },
{ -722, 10, -3 },
{ -722, 10, -3 },
{ -722, 10, -3 },
{ 644, 10, -3 },
{ -356, 10, -3 },
{ -722, 10, -3 },
{ -2454, 10, -3 },
{ -1588, 10, -3 },
{ -2454, 10, -3 },
{ 144, 10, -3 },
{ -1476, 10, -3 },
{ -1851, 10, -4 },
{ -934, 10, -3 },
{ -13326, 10, -4 },
{ 954, 10, -3 },
{ -2125, 10, -3 },
{ -2991, 10, -3 },
{ -1588, 10, -3 },
{ -2991, 10, -3 },
{ -166, 10, -3 },
{ 681, 10, -3 },
{ 454, 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,
6,
6,
7,
7,
9,
9,
11,
12,
12,
14,
14,
17,
20,
21
},
aid2 {
9,
13,
10,
18,
10,
13,
10,
11,
17,
15,
20,
15,
21,
18,
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 { 514, 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 '00000371C07330006000000000000000000000000001600000003040
0000000000004001C000001E04100800000C0C85DA00B3F192C81208AC022772740082F1A9612A
38099804206CC8882422C099918460086A9502C8D9071080000E00000040000000000000008000
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-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfany
l]-N-(m-tolyl)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-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N
-(3-methylphenyl)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-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-
2-yl)sulfanyl]-N-(3-methylphenyl)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-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)su
lfanyl]-N-(3-methylphenyl)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-(3-methylphenyl)-2-[(7-oxidanyl-5-oxidanylidene-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 "2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-
N-(m-tolyl)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/C15H13N3O3S2/c1-8-3-2-4-9(5-8)16-12(21)7-22-15-18
-14-13(23-15)10(19)6-11(20)17-14/h2-6H,7H2,1H3,(H,16,21)(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 "VMCSCJUVYIOWFY-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 { 22, 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 "347.03983363"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H13N3O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "347.4"
},
{
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(=CC=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O"
},
{
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(=CC=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)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 { 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 "347.03983363"
}
},
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
}
}
}