PC-Compounds ::= {
{
id {
id cid 23721307
},
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,
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,
h,
h,
h
},
charge {
{
aid 3,
value 1
},
{
aid 6,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
4,
5,
5,
6,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
25,
25,
25
},
aid2 {
20,
7,
8,
9,
16,
6,
24,
15,
25,
17,
17,
12,
13,
14,
17,
20,
21,
16,
26,
15,
27,
18,
28,
19,
29,
19,
30,
31,
22,
23,
32,
24,
33,
24,
34,
35,
36,
37
},
order {
single,
double,
double,
single,
single,
ionic,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop -1,
lbottom 2,
right 17,
rtop 11,
rbottom 6,
parity opposite,
type planar
},
planar {
left 12,
ltop 10,
lbottom 26,
right 16,
rtop 29,
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 },
{ 2866, 10, -3 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 }
},
y {
{ -25, 10, -1 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ -55, 10, -1 },
{ 45, 10, -1 },
{ -1, 10, 0 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ 55, 10, -1 },
{ 119, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ 131, 10, -2 },
{ 431, 10, -2 },
{ 512, 10, -2 },
{ -269, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ 55, 10, -1 },
{ 612, 10, -2 },
{ 55, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
13,
14,
15,
18,
20,
21,
22,
23
},
aid2 {
13,
14,
20,
21,
15,
18,
19,
19,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 581, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07A39204400000000000000000000000000000000003060
00000000000000014000001F06004000000C0685D82AB20680000402A002206200700208002025
00088800260A980C26A285331A80302024C01108A80780C0300E00000100000100000000020000
020000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(1Z)-2-chloro-4-fluoro-N-[(E)-2-(3-methoxyphenyl)vi
nyl]sulfonyl-benzenecarboximidate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(1Z)-2-chloro-4-fluoro-N-[(E)-2-(3-methoxyphenyl)et
henyl]sulfonylbenzenecarboximidate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(1Z)-2-chloro-4-fluoro-N-[(E)-
2-(3-methoxyphenyl)ethenyl]sulfonylbenzenecarboximidate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(1Z)-2-chloro-4-fluoro-N-[(E)-2-(3-methoxyphenyl)et
henyl]sulfonylbenzenecarboximidate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(1Z)-2-chloranyl-4-fluoranyl-N-[(E)-2-(3-methoxyphe
nyl)ethenyl]sulfonyl-benzenecarboximidate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(1Z)-2-chloro-4-fluoro-N-[(E)-2-(3-methoxyphenyl)vi
nyl]sulfonyl-benzenecarboximidate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H13ClFNO4S.Na/c1-23-13-4-2-3-11(9-13)7-8-24(21
,22)19-16(20)14-6-5-12(18)10-15(14)17;/h2-10H,1H3,(H,19,20);/q;+1/p-1/b8-7+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UDKZUSFFGCHLCB-USRGLUTNSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.0057292"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H12ClFNNaO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=CC(=C1)C=CS(=O)(=O)N=C(C2=C(C=C(C=C2)F)Cl)[O-].[Na
+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=CC(=C1)/C=C/S(=O)(=O)/N=C(/C2=C(C=C(C=C2)F)Cl)\[O-
].[Na+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 872, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.0057292"
}
},
count {
heavy-atom 25,
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
}
}
}