PC-Compounds ::= {
{
id {
id cid 15602898
},
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,
cl,
s,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
5,
6,
7,
7,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23,
24,
24,
25,
25
},
aid2 {
22,
26,
8,
9,
11,
14,
27,
27,
27,
19,
27,
16,
16,
30,
15,
17,
18,
16,
22,
23,
15,
28,
29,
20,
31,
21,
32,
20,
21,
33,
34,
24,
25,
35,
26,
36,
26,
37
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 3,
lbottom 28,
right 15,
rtop 29,
rbottom 12,
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 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 54641, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ -3183, 10, -3 },
{ -6183, 10, -3 },
{ -683, 10, -3 },
{ 5817, 10, -3 },
{ 6183, 10, -3 },
{ 4451, 10, -3 },
{ 4817, 10, -3 },
{ -683, 10, -3 },
{ -683, 10, -3 },
{ -1683, 10, -3 },
{ -1683, 10, -3 },
{ 1817, 10, -3 },
{ -3183, 10, -3 },
{ 317, 10, -3 },
{ 817, 10, -3 },
{ -2183, 10, -3 },
{ 2317, 10, -3 },
{ 2317, 10, -3 },
{ 3817, 10, -3 },
{ 3317, 10, -3 },
{ 3317, 10, -3 },
{ -3683, 10, -3 },
{ -3683, 10, -3 },
{ -4683, 10, -3 },
{ -4683, 10, -3 },
{ -5183, 10, -3 },
{ 5317, 10, -3 },
{ 627, 10, -3 },
{ 507, 10, -3 },
{ -1993, 10, -3 },
{ 2007, 10, -3 },
{ 2007, 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 {
12,
12,
13,
13,
17,
18,
19,
19,
22,
23,
24,
25
},
aid2 {
17,
18,
22,
23,
20,
21,
20,
21,
24,
25,
26,
26
}
}
}
}
}
},
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 { 643, 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 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 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 '00000371C07A39804600000000000000000000000000000000003060
00000000000000014000001F06104000000C0685D830B006804004028802215210708208002425
00088801060EC80C263285B71B80312064C01108AD8798C8008E24000000008100004800000001
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 "2,4-dichloro-N-[(E)-2-[4-(trifluoromethoxy)phenyl]vinyl]su
lfonyl-benzamide"
},
{
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 "2,4-dichloro-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]
sulfonylbenzamide"
},
{
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 "2,4-dichloro-N-[(E)-2-[4-(trifluoromethoxy)p
henyl]ethenyl]sulfonylbenzamide"
},
{
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 "2,4-dichloro-N-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]
sulfonylbenzamide"
},
{
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 "2,4-bis(chloranyl)-N-[(E)-2-[4-(trifluoromethyloxy)phenyl]
ethenyl]sulfonyl-benzamide"
},
{
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 "2,4-dichloro-N-[(E)-2-[4-(trifluoromethoxy)phenyl]vinyl]su
lfonyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H10Cl2F3NO4S/c17-11-3-6-13(14(18)9-11)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)/b8-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RROKCBQFSPXKAZ-BQYQJAHWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 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 "438.9659688"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H10Cl2F3NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "440.2"
},
{
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)NC(=O)C2=C(C=C(C=C2)Cl)Cl)OC(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=CC(=CC=C1/C=C/S(=O)(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl)OC(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 { 808, 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 "438.9659688"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}