PC-Compounds ::= {
{
id {
id cid 52997326
},
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
21,
21
},
aid2 {
11,
13,
12,
20,
34,
22,
38,
22,
8,
11,
12,
10,
11,
9,
23,
24,
10,
25,
26,
27,
28,
13,
14,
15,
29,
16,
17,
18,
30,
19,
31,
20,
32,
20,
33,
22,
35,
36,
37
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 1,
lbottom 12,
right 14,
rtop 15,
rbottom 29,
parity same,
type planar
}
},
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 {
{ 32888, 10, -4 },
{ 35995, 10, -4 },
{ 68725, 10, -4 },
{ 46123, 10, -4 },
{ 37462, 10, -4 },
{ 23426, 10, -4 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 6106, 10, -4 },
{ 6106, 10, -4 },
{ 23426, 10, -4 },
{ 32888, 10, -4 },
{ 38725, 10, -4 },
{ 48725, 10, -4 },
{ 53725, 10, -4 },
{ 48725, 10, -4 },
{ 63725, 10, -4 },
{ 53725, 10, -4 },
{ 68725, 10, -4 },
{ 63725, 10, -4 },
{ 28802, 10, -4 },
{ 37462, 10, -4 },
{ 18751, 10, -4 },
{ 10781, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 51825, 10, -4 },
{ 42525, 10, -4 },
{ 66825, 10, -4 },
{ 50625, 10, -4 },
{ 74925, 10, -4 },
{ 74925, 10, -4 },
{ 31902, 10, -4 },
{ 23433, 10, -4 },
{ 25702, 10, -4 },
{ 51492, 10, -4 }
},
y {
{ 26594, 10, -4 },
{ 52194, 10, -4 },
{ 0, 10, 0 },
{ 87173, 10, -4 },
{ 72173, 10, -4 },
{ 39641, 10, -4 },
{ 24641, 10, -4 },
{ 44641, 10, -4 },
{ 39641, 10, -4 },
{ 29641, 10, -4 },
{ 29641, 10, -4 },
{ 42688, 10, -4 },
{ 34641, 10, -4 },
{ 34641, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 87173, 10, -4 },
{ 82173, 10, -4 },
{ 4939, 10, -3 },
{ 4939, 10, -3 },
{ 45467, 10, -4 },
{ 38564, 10, -4 },
{ 30718, 10, -4 },
{ 23815, 10, -4 },
{ 4001, 10, -3 },
{ 1732, 10, -3 },
{ 3135, 10, -3 },
{ 3291, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 92542, 10, -4 },
{ 90273, 10, -4 },
{ 81804, 10, -4 },
{ 84073, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
12,
15,
15,
16,
17,
18,
19
},
aid2 {
11,
13,
11,
12,
13,
16,
17,
18,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
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 "2021.10.14"
},
value binary '00000371E07338004000000000000000000000000001600000003040
00000000000040010000001E04000800000C04C1D804330E83000208A80221D23C008210016020
100988000E08C808262282591284700024C61188998780C0000E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic
acid;(2Z)-2-[(4-hydroxyphenyl)methylene]-6,7-dihydro-5H-thiazolo[3,2-a]pyrimi
din-3-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic
acid;(2Z)-2-[(4-hydroxyphenyl)methylidene]-6,7-dihydro-5H-thiazolo[3,2-a]pyri
midin-3-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic
acid;(2Z)-2-[(4-hydroxyphenyl)methylidene]-6,7-dihydro-5H-[1,3]
thiazolo[3,2-a]pyrimidin-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic
acid;(2Z)-2-[(4-hydroxyphenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a
]pyrimidin-3-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "ethanoic
acid;(2Z)-2-[(4-hydroxyphenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a
]pyrimidin-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic
acid;(2Z)-2-(4-hydroxybenzylidene)-6,7-dihydro-5H-thiazolo[3,2-a]pyrimidin-3-
one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H12N2O2S.C2H4O2/c16-10-4-2-9(3-5-10)8-11-12(17
)15-7-1-6-14-13(15)18-11;1-2(3)4/h2-5,8,16H,1,6-7H2;1H3,(H,3,4)/b11-8-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KOWTXFMVYUYQFR-MKFZHGHUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "320.08307817"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H16N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "320.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O.C1CN=C2N(C1)C(=O)C(=CC3=CC=C(C=C3)O)S2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O.C1CN=C2N(C1)C(=O)/C(=C/C3=CC=C(C=C3)O)/S2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 116, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "320.08307817"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}