PC-Compounds ::= {
{
id {
id cid 644675
},
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
},
element {
s,
s,
s,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
7,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
15,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21
},
aid2 {
5,
6,
9,
11,
11,
21,
14,
22,
15,
22,
16,
22,
10,
16,
12,
13,
18,
14,
23,
17,
24,
15,
17,
19,
25,
20,
26,
27,
28,
29,
21,
30,
31
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 44487, 10, -4 },
{ 34782, 10, -4 },
{ 8859, 10, -3 },
{ 8859, 10, -3 },
{ 39487, 10, -4 },
{ 49487, 10, -4 },
{ 44487, 10, -4 },
{ 104426, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 35827, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 26691, 10, -4 },
{ 61808, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 94426, 10, -4 },
{ 70468, 10, -4 },
{ 56438, 10, -4 },
{ 70468, 10, -4 },
{ 25402, 10, -4 },
{ 64908, 10, -4 },
{ 67177, 10, -4 },
{ 58708, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ -1488, 10, -4 },
{ -16433, 10, -4 },
{ 1559, 10, -4 },
{ -14535, 10, -4 },
{ 7172, 10, -4 },
{ -10148, 10, -4 },
{ 18512, 10, -4 },
{ -6488, 10, -4 },
{ 3512, 10, -4 },
{ -1488, 10, -4 },
{ -6488, 10, -4 },
{ 3512, 10, -4 },
{ -11488, 10, -4 },
{ -1488, 10, -4 },
{ -11488, 10, -4 },
{ 13512, 10, -4 },
{ -16488, 10, -4 },
{ -242, 10, -3 },
{ 18512, 10, -4 },
{ -9852, 10, -4 },
{ -18512, 10, -4 },
{ -6488, 10, -4 },
{ 9712, 10, -4 },
{ -14588, 10, -4 },
{ -22688, 10, -4 },
{ 3644, 10, -4 },
{ 13143, 10, -4 },
{ 21612, 10, -4 },
{ 23882, 10, -4 },
{ -9204, 10, -4 },
{ -24176, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
10,
10,
11,
12,
13,
14,
15,
18,
20
},
aid2 {
11,
21,
14,
22,
15,
22,
12,
13,
18,
14,
17,
15,
17,
20,
21
}
}
}
}
}
},
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 { 573, 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 0
},
{
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 3
},
{
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 '00000371C07238006000000000000000000000000001224000003000
0000000000004801C000001E0400400000080C85D000B2CF8200040A8C0025525870C30990212A
1048881A066C880C2622E4B19B84322C64C411E8E807B040000000400000200020000080000040
004000000000000000'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-oxo-1,3-benzoxathiol-5-yl)-N-(2-thienylsulfonyl)aceta
mide"
},
{
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-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylace
tamide"
},
{
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-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2
-ylsulfonylacetamide"
},
{
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-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylace
tamide"
},
{
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-oxidanylidene-1,3-benzoxathiol-5-yl)-N-thiophen-2-yls
ulfonyl-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-keto-1,3-benzoxathiol-5-yl)-N-(2-thienylsulfonyl)acet
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H9NO5S3/c1-8(15)14(22(17,18)12-3-2-6-20-12)9-4
-5-10-11(7-9)21-13(16)19-10/h2-7H,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GEUQHFHLRHDTPU-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 { 28, 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 "354.96428591"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H9NO5S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "355.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N(C1=CC2=C(C=C1)OC(=O)S2)S(=O)(=O)C3=CC=CS3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N(C1=CC2=C(C=C1)OC(=O)S2)S(=O)(=O)C3=CC=CS3"
},
{
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 { 143, 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 "354.96428591"
}
},
count {
heavy-atom 22,
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
}
}
}