PC-Compounds ::= {
{
id {
id cid 71652
},
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,
39,
40,
41,
42,
43
},
element {
cl,
s,
s,
o,
o,
o,
o,
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,
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,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
23,
4,
5,
8,
18,
6,
7,
10,
22,
12,
27,
12,
16,
28,
42,
43,
12,
13,
15,
24,
25,
14,
17,
26,
19,
29,
30,
31,
32,
33,
18,
21,
34,
35,
36,
20,
37,
38,
39,
22,
40,
23,
41,
23
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 15,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 9,
bottom 11,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 14,
bottom 17,
below 26,
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,
38,
39,
40,
41,
42,
43
},
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 },
{ 86644, 10, -4 },
{ 77984, 10, -4 },
{ 95304, 10, -4 },
{ 103964, 10, -4 },
{ 86644, 10, -4 },
{ 60663, 10, -4 },
{ 95304, 10, -4 },
{ 60663, 10, -4 },
{ 112625, 10, -4 },
{ 51724, 10, -4 },
{ 51724, 10, -4 },
{ 42663, 10, -4 },
{ 42663, 10, -4 },
{ 92013, 10, -4 },
{ 83353, 10, -4 },
{ 89935, 10, -4 },
{ 83353, 10, -4 },
{ 69323, 10, -4 },
{ 10795, 10, -3 },
{ 99979, 10, -4 },
{ 92844, 10, -4 },
{ 86644, 10, -4 },
{ 80444, 10, -4 },
{ 89104, 10, -4 },
{ 95304, 10, -4 },
{ 101504, 10, -4 },
{ 109525, 10, -4 },
{ 117994, 10, -4 },
{ 115725, 10, -4 },
{ 51796, 10, -4 },
{ 51796, 10, -4 },
{ 2, 10, 0 },
{ 25405, 10, -4 }
},
y {
{ 10979, 10, -4 },
{ -9263, 10, -4 },
{ -9504, 10, -4 },
{ -17923, 10, -4 },
{ -17923, 10, -4 },
{ -18145, 10, -4 },
{ -863, 10, -4 },
{ -4263, 10, -4 },
{ 10737, 10, -4 },
{ -14537, 10, -4 },
{ 10737, 10, -4 },
{ 5737, 10, -4 },
{ 5737, 10, -4 },
{ 10737, 10, -4 },
{ 20737, 10, -4 },
{ 5737, 10, -4 },
{ -4263, 10, -4 },
{ -4263, 10, -4 },
{ 5737, 10, -4 },
{ -9609, 10, -4 },
{ 11084, 10, -4 },
{ -4471, 10, -4 },
{ 5946, 10, -4 },
{ 13837, 10, -4 },
{ 2637, 10, -4 },
{ 2637, 10, -4 },
{ -7363, 10, -4 },
{ 16937, 10, -4 },
{ 15487, 10, -4 },
{ 15487, 10, -4 },
{ 20737, 10, -4 },
{ 26937, 10, -4 },
{ 20737, 10, -4 },
{ -4263, 10, -4 },
{ -10463, 10, -4 },
{ -4263, 10, -4 },
{ 368, 10, -4 },
{ 2637, 10, -4 },
{ 11107, 10, -4 },
{ -15809, 10, -4 },
{ 17284, 10, -4 },
{ -11458, 10, -4 },
{ -20737, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
16,
16,
18,
20,
21,
22
},
aid2 {
15,
8,
17,
18,
21,
20,
22,
23,
23
}
}
}
}
}
},
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 { 629, 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 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 '00000371E07338006400000000000000000000000000000000003C40
00000000000000B10000001C06104000000D0AC1502433C182C00002800024424070C200102107
0000889C086688882022C19291842008609002C8C8271000000E8006000042000180000C000084
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-(1,2-dimethylbutyl)-1,1-dioxo-3,4-dihydro-2H-1l
ambda6,2,4-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-(3-methylpentan-2-yl)-1,1-dioxo-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-3-(3-methylpentan-2-yl)-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-(3-methylpentan-2-yl)-1,1-dioxo-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-3-(3-methylpentan-2-yl)-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-(1,2-dimethylbutyl)-1,1-diketo-3,4-dihydro-2H-1
lambda6,2,4-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/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22
(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(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 "KJLLKLRVCJAFRY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "381.0583762"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H20ClN3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "381.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C)C1NC2=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 "CCC(C)C(C)C1NC2=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 "381.0583762"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}