PC-Compounds ::= {
{
id {
id cid 15671
},
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
},
element {
cl,
s,
s,
s,
f,
f,
f,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
6,
7,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
23,
23,
23
},
aid2 {
22,
8,
9,
12,
16,
10,
11,
14,
21,
18,
23,
24,
24,
24,
15,
26,
15,
17,
27,
34,
35,
18,
25,
17,
19,
20,
28,
29,
21,
30,
22,
31,
22,
24,
32,
33
},
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,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 12,
top 13,
bottom 18,
below 25,
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
},
conformers {
{
x {
{ 34022, 10, -4 },
{ 69323, 10, -4 },
{ 34022, 10, -4 },
{ 95304, 10, -4 },
{ 121285, 10, -4 },
{ 117625, 10, -4 },
{ 107625, 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 },
{ 60663, 10, -4 },
{ 60663, 10, -4 },
{ 86644, 10, -4 },
{ 51724, 10, -4 },
{ 51724, 10, -4 },
{ 42663, 10, -4 },
{ 42663, 10, -4 },
{ 103964, 10, -4 },
{ 112625, 10, -4 },
{ 77984, 10, -4 },
{ 83353, 10, -4 },
{ 69323, 10, -4 },
{ 90629, 10, -4 },
{ 82659, 10, -4 },
{ 51796, 10, -4 },
{ 51796, 10, -4 },
{ 10795, 10, -3 },
{ 99979, 10, -4 },
{ 2, 10, 0 },
{ 25405, 10, -4 }
},
y {
{ 12879, 10, -4 },
{ -7363, 10, -4 },
{ -7604, 10, -4 },
{ 7637, 10, -4 },
{ 2637, 10, -4 },
{ 16298, 10, -4 },
{ -1023, 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 },
{ -2363, 10, -4 },
{ 7637, 10, -4 },
{ 12637, 10, -4 },
{ -7709, 10, -4 },
{ 12984, 10, -4 },
{ -2571, 10, -4 },
{ 7846, 10, -4 },
{ 12637, 10, -4 },
{ 7637, 10, -4 },
{ 13837, 10, -4 },
{ -5463, 10, -4 },
{ 18837, 10, -4 },
{ 17387, 10, -4 },
{ 17387, 10, -4 },
{ -13909, 10, -4 },
{ 19184, 10, -4 },
{ 17387, 10, -4 },
{ 17387, 10, -4 },
{ -9558, 10, -4 },
{ -18837, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
16,
17,
19,
20,
21
},
aid2 {
18,
17,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 662, 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 11
},
{
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 4
},
{
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 '00000371C07339806400000000000000000000000000000000003C40
00000000000000B10000001D0610400000080AC55034B1C182C0000A800024424070C200102107
1000889C086688882022C19291842008609002E8C827100000000006000042000180000C000084
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-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-
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-1,1-dioxo-3-[(2,2,2-trifluoroethylthio)methyl]-3,
4-dihydro-2H-1lambda6,2,4-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-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-
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-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-
3,4-dihydro-2H-1lambda6,2,4-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-1,1-bis(oxidanylidene)-3-[2,2,2-tris(fluoranyl
)ethylsulfanylmethyl]-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonami
de"
},
{
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-1,1-diketo-3-[(2,2,2-trifluoroethylthio)methyl]-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/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24
(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RINBGYCKMGDWPY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 13, 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 "424.9552315"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H11ClF3N3O4S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "425.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F"
},
{
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 { 16, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "424.9552315"
}
},
count {
heavy-atom 24,
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
}
}
}