PC-Compounds ::= {
{
id {
id cid 16274
},
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
},
element {
cl,
s,
s,
o,
o,
o,
o,
n,
n,
n,
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,
2,
2,
2,
2,
3,
3,
3,
3,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20
},
aid2 {
21,
4,
5,
8,
14,
6,
7,
10,
20,
11,
26,
11,
15,
27,
36,
37,
12,
22,
13,
23,
24,
16,
17,
25,
15,
18,
19,
28,
29,
30,
31,
32,
33,
20,
34,
21,
35,
21
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 9,
bottom 12,
below 22,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 34022, 10, -4 },
{ 69323, 10, -4 },
{ 34022, 10, -4 },
{ 74323, 10, -4 },
{ 64323, 10, -4 },
{ 39056, 10, -4 },
{ 28989, 10, -4 },
{ 77984, 10, -4 },
{ 69323, 10, -4 },
{ 25381, 10, -4 },
{ 77984, 10, -4 },
{ 86644, 10, -4 },
{ 95304, 10, -4 },
{ 60663, 10, -4 },
{ 60663, 10, -4 },
{ 103964, 10, -4 },
{ 95304, 10, -4 },
{ 51724, 10, -4 },
{ 51724, 10, -4 },
{ 42663, 10, -4 },
{ 42663, 10, -4 },
{ 77984, 10, -4 },
{ 90629, 10, -4 },
{ 82659, 10, -4 },
{ 89935, 10, -4 },
{ 83353, 10, -4 },
{ 69323, 10, -4 },
{ 107064, 10, -4 },
{ 109334, 10, -4 },
{ 100864, 10, -4 },
{ 89104, 10, -4 },
{ 95304, 10, -4 },
{ 101504, 10, -4 },
{ 51796, 10, -4 },
{ 51796, 10, -4 },
{ 2, 10, 0 },
{ 25405, 10, -4 }
},
y {
{ 12879, 10, -4 },
{ -7363, 10, -4 },
{ -7604, 10, -4 },
{ -16023, 10, -4 },
{ -16023, 10, -4 },
{ -16245, 10, -4 },
{ 1037, 10, -4 },
{ -2363, 10, -4 },
{ 12637, 10, -4 },
{ -12637, 10, -4 },
{ 7637, 10, -4 },
{ 12637, 10, -4 },
{ 7637, 10, -4 },
{ -2363, 10, -4 },
{ 7637, 10, -4 },
{ 12637, 10, -4 },
{ -2363, 10, -4 },
{ -7709, 10, -4 },
{ 12984, 10, -4 },
{ -2571, 10, -4 },
{ 7846, 10, -4 },
{ 13837, 10, -4 },
{ 17387, 10, -4 },
{ 17387, 10, -4 },
{ 4537, 10, -4 },
{ -5463, 10, -4 },
{ 18837, 10, -4 },
{ 7268, 10, -4 },
{ 15737, 10, -4 },
{ 18007, 10, -4 },
{ -2363, 10, -4 },
{ -8563, 10, -4 },
{ -2363, 10, -4 },
{ -13909, 10, -4 },
{ 19184, 10, -4 },
{ -9558, 10, -4 },
{ -18837, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
14,
14,
15,
18,
19,
20
},
aid2 {
12,
15,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 582, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07338006400000000000000000000000000000000003C40
00000000000000B10000001C06104000000D0AC1502433C182C00002800024424070C200102107
0000889C086688882022C19291842008609002C8C827100000080006000042000180000C000084
000300000000000000'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 "6-chloro-3-isobutyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-
benzothiadiazine-7-sulfonamide"
},
{
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 "6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1lamb
da6,2,4-benzothiadiazine-7-sulfonamide"
},
{
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 "6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide"
},
{
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 "6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1lamb
da6,2,4-benzothiadiazine-7-sulfonamide"
},
{
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 "6-chloranyl-3-(2-methylpropyl)-1,1-bis(oxidanylidene)-3,4-
dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide"
},
{
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 "6-chloro-3-isobutyl-1,1-diketo-3,4-dihydro-2H-1lambda6,2,4
-benzothiadiazine-7-sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16
)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HGBFRHCDYZJRAO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 11, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.0270760"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H16ClN3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl"
},
{
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 { 135, 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 "353.0270760"
}
},
count {
heavy-atom 21,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}