PC-Compounds ::= {
{
id {
id cid 16036578
},
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
},
element {
br,
s,
s,
f,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
7,
8,
8,
9,
9,
9,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21
},
aid2 {
12,
5,
6,
8,
11,
15,
21,
18,
10,
10,
22,
10,
12,
13,
14,
23,
16,
17,
24,
15,
25,
19,
18,
26,
18,
27,
20,
28,
21,
29,
30
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 11,
ltop 2,
lbottom 23,
right 14,
rtop 25,
rbottom 15,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 46551, 10, -4 },
{ 3732, 10, -3 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 62731, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 68628, 10, -4 },
{ 63285, 10, -4 },
{ 45997, 10, -4 }
},
y {
{ -17694, 10, -4 },
{ 7306, 10, -4 },
{ 38184, 10, -4 },
{ -47694, 10, -4 },
{ 7306, 10, -4 },
{ 7306, 10, -4 },
{ -2694, 10, -4 },
{ -2694, 10, -4 },
{ -17694, 10, -4 },
{ -7694, 10, -4 },
{ 17306, 10, -4 },
{ -22694, 10, -4 },
{ -22694, 10, -4 },
{ 22306, 10, -4 },
{ 32306, 10, -4 },
{ -32694, 10, -4 },
{ -32694, 10, -4 },
{ -37694, 10, -4 },
{ 38184, 10, -4 },
{ 47694, 10, -4 },
{ 47694, 10, -4 },
{ -5794, 10, -4 },
{ 20406, 10, -4 },
{ -19594, 10, -4 },
{ 19206, 10, -4 },
{ -35794, 10, -4 },
{ -35794, 10, -4 },
{ 36268, 10, -4 },
{ 5271, 10, -3 },
{ 5271, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
9,
9,
12,
13,
15,
16,
17,
19,
20
},
aid2 {
15,
21,
12,
13,
16,
17,
19,
18,
18,
20,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 506, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371C07231006010000000000000000000000001200000003000
0000000000000001C000001F0450400001AC0085D808B0018040000A8C02215210708300802408
144888190004E8082032A09511802100608000288B971888008E00000000000080000000000000
010000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-bromo-4-fluoro-N-[(E)-2-(2-thienyl)vinyl]sulfonyl-benzam
ide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-bromo-4-fluoro-N-[(E)-2-thiophen-2-ylethenyl]sulfonylben
zamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-bromo-4-fluoro-N-[(E)-2-thiophen-2-ylethen
yl]sulfonylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-bromo-4-fluoro-N-[(E)-2-thiophen-2-ylethenyl]sulfonylben
zamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-bromanyl-4-fluoranyl-N-[(E)-2-thiophen-2-ylethenyl]sulfo
nyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-bromo-4-fluoro-N-[(E)-2-(2-thienyl)vinyl]sulfonyl-benzam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H9BrFNO3S2/c14-12-8-9(15)3-4-11(12)13(17)16-21
(18,19)7-5-10-2-1-6-20-10/h1-8H,(H,16,17)/b7-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QXWJDGMLSMFETH-FNORWQNLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.91913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H9BrFNO3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CSC(=C1)C=CS(=O)(=O)NC(=O)C2=C(C=C(C=C2)F)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CSC(=C1)/C=C/S(=O)(=O)NC(=O)C2=C(C=C(C=C2)F)Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 999, 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 "388.91913"
}
},
count {
heavy-atom 21,
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
}
}
}