PC-Compounds ::= {
{
id {
id cid 23721315
},
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,
na,
f,
f,
f,
f,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value 1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
4,
5,
6,
7,
8,
8,
9,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
23,
10,
11,
12,
18,
9,
27,
28,
28,
28,
19,
28,
22,
22,
15,
16,
17,
22,
23,
24,
18,
29,
20,
30,
21,
31,
32,
20,
21,
33,
34,
25,
26,
35,
27,
36,
27,
37
},
order {
single,
double,
double,
single,
single,
ionic,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop -1,
lbottom 2,
right 22,
rtop 14,
rbottom 9,
parity opposite,
type planar
},
planar {
left 15,
ltop 13,
lbottom 29,
right 18,
rtop 32,
rbottom 2,
parity opposite,
type planar
}
},
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 {
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ -3183, 10, -3 },
{ -683, 10, -3 },
{ -683, 10, -3 },
{ -6183, 10, -3 },
{ 5817, 10, -3 },
{ 6183, 10, -3 },
{ 4451, 10, -3 },
{ 4817, 10, -3 },
{ -1683, 10, -3 },
{ -683, 10, -3 },
{ -683, 10, -3 },
{ -1683, 10, -3 },
{ 1817, 10, -3 },
{ -3183, 10, -3 },
{ 817, 10, -3 },
{ 2317, 10, -3 },
{ 2317, 10, -3 },
{ 317, 10, -3 },
{ 3817, 10, -3 },
{ 3317, 10, -3 },
{ 3317, 10, -3 },
{ -2183, 10, -3 },
{ -3683, 10, -3 },
{ -3683, 10, -3 },
{ -4683, 10, -3 },
{ -4683, 10, -3 },
{ -5183, 10, -3 },
{ 5317, 10, -3 },
{ 507, 10, -3 },
{ 2007, 10, -3 },
{ 2007, 10, -3 },
{ 627, 10, -3 },
{ 3627, 10, -3 },
{ 3627, 10, -3 },
{ -3373, 10, -3 },
{ -4993, 10, -3 },
{ -4993, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
16,
17,
19,
19,
23,
24,
25,
26
},
aid2 {
16,
17,
23,
24,
20,
21,
20,
21,
25,
26,
27,
27
}
}
}
}
}
},
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 { 661, 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 9
},
{
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 0
},
{
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 5
},
{
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 '00000371C07A39E04400000000000000000000000000000000003060
00000000000000014000001F06004000000C0685D838B00680000402A002206200700208002025
00088800260A980C26A285331A80302024C01108A80780C0200E20000000000100004000000000
020000000000000000'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 "sodium;(1Z)-2-chloro-4-fluoro-N-[(E)-2-[4-(trifluoromethox
y)phenyl]vinyl]sulfonyl-benzenecarboximidate"
},
{
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 "sodium;(1Z)-2-chloro-4-fluoro-N-[(E)-2-[4-(trifluoromethox
y)phenyl]ethenyl]sulfonylbenzenecarboximidate"
},
{
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 "sodium;(1Z)-2-chloro-4-fluoro-N-[(E)-
2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylbenzenecarboximidate"
},
{
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 "sodium;(1Z)-2-chloro-4-fluoro-N-[(E)-2-[4-(trifluoromethox
y)phenyl]ethenyl]sulfonylbenzenecarboximidate"
},
{
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 "sodium;(1Z)-2-chloranyl-4-fluoranyl-N-[(E)-2-[4-(trifluoro
methyloxy)phenyl]ethenyl]sulfonyl-benzenecarboximidate"
},
{
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 "sodium;(1Z)-2-chloro-4-fluoro-N-[(E)-2-[4-(trifluoromethox
y)phenyl]vinyl]sulfonyl-benzenecarboximidate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H10ClF4NO4S.Na/c17-14-9-11(18)3-6-13(14)15(23)
22-27(24,25)8-7-10-1-4-12(5-2-10)26-16(19,20)21;/h1-9H,(H,22,23);/q;+1/p-1/b8-
7+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ASOUQTNTLOGTCH-USRGLUTNSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "444.9774636"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H9ClF4NNaO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "445.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C=CS(=O)(=O)N=C(C2=C(C=C(C=C2)F)Cl)[O-])OC(F)(
F)F.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1/C=C/S(=O)(=O)/N=C(/C2=C(C=C(C=C2)F)Cl)\[O-])O
C(F)(F)F.[Na+]"
},
{
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 { 872, 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 "444.9774636"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}