PC-Compounds ::= {
{
id {
id cid 648002
},
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
},
element {
s,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
9,
10,
11,
11,
13,
13,
13,
14,
15,
15,
17,
17,
18,
19,
20,
20,
20
},
aid2 {
6,
9,
12,
16,
11,
12,
21,
8,
19,
22,
10,
16,
19,
9,
10,
12,
16,
14,
15,
14,
17,
20,
23,
18,
24,
18,
25,
26,
27,
28,
29,
30
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
double,
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
},
conformers {
{
x {
{ 52619, 10, -4 },
{ 43211, 10, -4 },
{ 2866, 10, -3 },
{ 59674, 10, -4 },
{ 2866, 10, -3 },
{ 46783, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 62781, 10, -4 },
{ 49889, 10, -4 },
{ 59209, 10, -4 },
{ 56103, 10, -4 },
{ 72566, 10, -4 },
{ 2866, 10, -3 },
{ 68994, 10, -4 },
{ 75673, 10, -4 },
{ 2, 10, 0 },
{ 52531, 10, -4 },
{ 63815, 10, -4 },
{ 2866, 10, -3 },
{ 50036, 10, -4 },
{ 76707, 10, -4 },
{ 7092, 10, -3 },
{ 81739, 10, -4 },
{ 14631, 10, -4 },
{ 57145, 10, -4 },
{ 4839, 10, -3 },
{ 47916, 10, -4 }
},
y {
{ -16756, 10, -4 },
{ 824, 10, -3 },
{ -36756, 10, -4 },
{ 2859, 10, -4 },
{ -6756, 10, -4 },
{ -24803, 10, -4 },
{ -21756, 10, -4 },
{ -11756, 10, -4 },
{ -8708, 10, -4 },
{ -21756, 10, -4 },
{ 12364, 10, -4 },
{ 797, 10, -4 },
{ 29313, 10, -4 },
{ 19807, 10, -4 },
{ 14426, 10, -4 },
{ -26756, 10, -4 },
{ 31375, 10, -4 },
{ 23932, 10, -4 },
{ -11756, 10, -4 },
{ 36756, 10, -4 },
{ -1756, 10, -4 },
{ -556, 10, -4 },
{ 18529, 10, -4 },
{ 9812, 10, -4 },
{ 37268, 10, -4 },
{ 2521, 10, -3 },
{ -8656, 10, -4 },
{ 40896, 10, -4 },
{ 4137, 10, -3 },
{ 32615, 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,
6,
7,
7,
8,
8,
10,
11,
11,
13,
13,
15,
17
},
aid2 {
6,
9,
8,
19,
10,
16,
19,
9,
10,
16,
14,
15,
14,
17,
18,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 442, 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 4
},
{
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 '00000371C073B0004000000000000000000000000001600000003040
0000000000004001C000001E04104000000C0881DE0433C192C00000AC03257374008300112712
000998B5A874D808603AC0DD9194218C609400C8C9471C83000E00000040000000000000008000
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-(m-tolyl)-7-oxo-4H-isothiazolo[4,3-d]pyrimidine-3-carbox
amide"
},
{
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-(3-methylphenyl)-7-oxo-4H-isothiazolo[4,3-d]pyrimidine-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 "N-(3-methylphenyl)-7-oxo-4H-[1,2]thiazolo[4,
3-d]pyrimidine-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 "N-(3-methylphenyl)-7-oxo-4H-[1,2]thiazolo[4,3-d]pyrimidine
-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 "N-(3-methylphenyl)-7-oxidanylidene-4H-[1,2]thiazolo[4,3-d]
pyrimidine-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 "7-keto-N-(m-tolyl)-4H-isothiazolo[4,3-d]pyrimidine-3-carbo
xamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H10N4O2S/c1-7-3-2-4-8(5-7)16-13(19)11-9-10(17-
20-11)12(18)15-6-14-9/h2-6H,1H3,(H,16,19)(H,14,15,18)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZBNUTZPFSZMFFF-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 { 16, 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 "286.05244675"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H10N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.31"
},
{
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)C2=C3C(=NS2)C(=O)N=CN3"
},
{
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)C2=C3C(=NS2)C(=O)N=CN3"
},
{
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 { 112, 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 "286.05244675"
}
},
count {
heavy-atom 20,
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
}
}
}