PC-Compounds ::= {
{
id {
id cid 54682906
},
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,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
15,
16,
16,
17,
18,
18,
19,
22,
22,
23
},
aid2 {
21,
22,
15,
33,
14,
20,
8,
9,
14,
20,
21,
34,
21,
23,
12,
13,
10,
24,
25,
11,
26,
27,
12,
28,
29,
16,
15,
18,
17,
17,
19,
30,
20,
19,
31,
32,
23,
35,
36
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
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 {
{ 25939, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4212, 10, -3 },
{ 4269, 10, -3 },
{ 59945, 10, -4 },
{ 60079, 10, -4 },
{ 51622, 10, -4 },
{ 4285, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3387, 10, -3 },
{ 4269, 10, -3 },
{ 2493, 10, -3 },
{ 24849, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 6606, 10, -3 },
{ 62034, 10, -4 },
{ 62326, 10, -4 },
{ 66165, 10, -4 },
{ 478, 10, -2 },
{ 55747, 10, -4 },
{ 33894, 10, -4 },
{ 19596, 10, -4 },
{ 19468, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 25385, 10, -4 },
{ 42674, 10, -4 }
},
y {
{ 2853, 10, -3 },
{ -2348, 10, -4 },
{ -2348, 10, -4 },
{ 12652, 10, -4 },
{ -17348, 10, -4 },
{ 12652, 10, -4 },
{ 2853, 10, -3 },
{ -22348, 10, -4 },
{ -22296, 10, -4 },
{ -32212, 10, -4 },
{ -3739, 10, -3 },
{ -32763, 10, -4 },
{ -17348, 10, -4 },
{ -7348, 10, -4 },
{ -7348, 10, -4 },
{ -3804, 10, -3 },
{ -2348, 10, -4 },
{ -22416, 10, -4 },
{ -32832, 10, -4 },
{ 7652, 10, -4 },
{ 22652, 10, -4 },
{ 3804, 10, -3 },
{ 3804, 10, -3 },
{ -23314, 10, -4 },
{ -16458, 10, -4 },
{ -3799, 10, -3 },
{ -31028, 10, -4 },
{ -42273, 10, -4 },
{ -42019, 10, -4 },
{ -4424, 10, -3 },
{ -19254, 10, -4 },
{ -35912, 10, -4 },
{ -5448, 10, -4 },
{ 9552, 10, -4 },
{ 43056, 10, -4 },
{ 43056, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
7,
7,
8,
8,
12,
13,
13,
14,
15,
16,
18,
22
},
aid2 {
21,
22,
8,
14,
21,
23,
12,
13,
16,
15,
18,
17,
17,
19,
19,
23
}
}
}
}
}
},
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 { 565, 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 5
},
{
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 2
},
{
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 2
},
{
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 '00000371C07B30004000000000000000000000000001600000003C40
80000000000000B1C000001E04100800000C0CC5DA04BDD193C81208AC023577740082F0A9712A
3949C80D186CC888262AC8D9918470086EC703C8D92790C0E00E00000200000200000000040000
040000000000000000'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 "4-hydroxy-2-oxo-N-thiazol-2-yl-1-azatricyclo[7.3.1.05,13]t
rideca-3,5,7,9(13)-tetraene-3-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 "4-hydroxy-2-oxo-N-(2-thiazolyl)-1-azatricyclo[7.3.1.05,13]
trideca-3,5,7,9(13)-tetraene-3-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 "4-hydroxy-2-oxo-N-(1,3-thiazol-2-yl)-1-azatricyclo[
7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-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 "4-hydroxy-2-oxo-N-(1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.0
5,13]trideca-3,5,7,9(13)-tetraene-3-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 "4-oxidanyl-2-oxidanylidene-N-(1,3-thiazol-2-yl)-1-azatricy
clo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-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 "4-hydroxy-2-keto-N-thiazol-2-yl-1-azatricyclo[7.3.1.05,13]
trideca-3,5,7,9(13)-tetraene-3-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/C16H13N3O3S/c20-13-10-5-1-3-9-4-2-7-19(12(9)10)15
(22)11(13)14(21)18-16-17-6-8-23-16/h1,3,5-6,8,20H,2,4,7H2,(H,17,18,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NTLLMIRIELGOBW-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 "327.06776246"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H13N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "327.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NC4=NC=CS4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NC4=NC=CS4)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 { 111, 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 "327.06776246"
}
},
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
}
}
}