PC-Compounds ::= {
{
id {
id cid 3019
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
},
element {
cl,
s,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
5,
5,
5,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14
},
aid2 {
12,
3,
4,
6,
7,
8,
9,
15,
9,
8,
10,
11,
14,
12,
16,
13,
17,
13,
18,
19,
20,
21
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55301, 10, -4 },
{ 60301, 10, -4 },
{ 50301, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 },
{ 75722, 10, -4 },
{ 77991, 10, -4 },
{ 69522, 10, -4 }
},
y {
{ -9011, 10, -4 },
{ -877, 10, -3 },
{ -1743, 10, -3 },
{ -1743, 10, -3 },
{ 1123, 10, -3 },
{ -377, 10, -3 },
{ -377, 10, -3 },
{ 623, 10, -3 },
{ 623, 10, -3 },
{ -9116, 10, -4 },
{ 11577, 10, -4 },
{ -3978, 10, -4 },
{ 6438, 10, -4 },
{ 1123, 10, -3 },
{ 1743, 10, -3 },
{ -15316, 10, -4 },
{ 17776, 10, -4 },
{ 9559, 10, -4 },
{ 5861, 10, -4 },
{ 1433, 10, -3 },
{ 166, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
11,
12
},
aid2 {
8,
10,
11,
12,
13,
13
}
}
}
}
}
},
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 { 36, 10, 1 }
},
{
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 3
},
{
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 1
},
{
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 0
},
{
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 '00000371807330004400000000000000000000000000000000003040
00000000000000810000001C0610400000080A81502033C182C00002A00026626070C200102107
0009881C106688082022C19B91842008609000C8C8071000000000004000100001000000800020
000200000000000000'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 "7-chloro-3-methyl-4H-1lambda6,2,4-benzothiadiazine
1,1-dioxide"
},
{
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 "7-chloro-3-methyl-4H-1lambda6,2,4-benzothiadiazine
1,1-dioxide"
},
{
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 "7-chloro-3-methyl-4H-1λ6,2,4-benz
othiadiazine 1,1-dioxide"
},
{
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 "7-chloro-3-methyl-4H-1lambda6,2,4-benzothiadiazine
1,1-dioxide"
},
{
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 "7-chloranyl-3-methyl-4H-1lambda6,2,4-benzothiadiazine
1,1-dioxide"
},
{
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 "7-chloro-3-methyl-4H-1lambda6,2,4-benzothiadiazine
1,1-dioxide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5
/h2-4H,1H3,(H,10,11)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GDLBFKVLRPITMI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 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 "229.9916763"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C8H7ClN2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "230.67"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)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 { 669, 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 "229.9916763"
}
},
count {
heavy-atom 14,
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 2
}
}
}