PC-Compounds ::= {
{
id {
id cid 55937260
},
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,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
element {
br,
s,
s,
f,
o,
o,
o,
n,
n,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
5,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25
},
aid2 {
26,
6,
7,
8,
16,
18,
26,
19,
12,
10,
29,
12,
15,
17,
11,
12,
27,
13,
14,
28,
30,
31,
32,
33,
34,
35,
18,
36,
37,
19,
20,
38,
39,
40,
21,
22,
23,
41,
25,
42,
24,
43,
24,
44,
45,
26,
46
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 27,
parity clockwise,
type tetrahedral
}
},
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,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 78195, 10, -4 },
{ 3732, 10, -3 },
{ 64347, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 4732, 10, -3 },
{ 2732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 72437, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 79128, 10, -4 },
{ 74128, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 31951, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 5135, 10, -3 },
{ 73726, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 85294, 10, -4 }
},
y {
{ 4808, 10, -3 },
{ -1808, 10, -3 },
{ 36865, 10, -4 },
{ -2808, 10, -3 },
{ 1192, 10, -3 },
{ -1808, 10, -3 },
{ -1808, 10, -3 },
{ -808, 10, -3 },
{ 1192, 10, -3 },
{ -308, 10, -3 },
{ -808, 10, -3 },
{ 692, 10, -3 },
{ -308, 10, -3 },
{ -1808, 10, -3 },
{ 2192, 10, -3 },
{ -2808, 10, -3 },
{ 692, 10, -3 },
{ 2692, 10, -3 },
{ -3308, 10, -3 },
{ -3308, 10, -3 },
{ 22853, 10, -4 },
{ -4308, 10, -3 },
{ -4308, 10, -3 },
{ -4808, 10, -3 },
{ 30284, 10, -4 },
{ 38944, 10, -4 },
{ -928, 10, -3 },
{ -188, 10, -3 },
{ -498, 10, -3 },
{ -8449, 10, -4 },
{ 2, 10, -3 },
{ 2289, 10, -4 },
{ -1808, 10, -3 },
{ -2428, 10, -3 },
{ -1808, 10, -3 },
{ 27746, 10, -4 },
{ 20844, 10, -4 },
{ 1551, 10, -4 },
{ 382, 10, -3 },
{ 1229, 10, -3 },
{ -2998, 10, -3 },
{ 16788, 10, -4 },
{ -4618, 10, -3 },
{ -4618, 10, -3 },
{ -5428, 10, -3 },
{ 29636, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
10,
16,
16,
18,
19,
20,
21,
22,
23,
25
},
aid2 {
18,
26,
8,
19,
20,
21,
22,
23,
25,
24,
24,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 585, 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 6
},
{
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 7
},
{
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 '00000371E07B31006010000000000000000000000001200000003000
0000000000000001C000001F04504000012D28C1D00C32018340000A8C0021521070C300902008
144888998804A8086032A09111942008609600A88A171000000800000000000000000000000000
000000000000000000'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 "(2S)-N-[(5-bromo-2-thienyl)methyl]-2-[(2-fluorophenyl)sulf
onylamino]-N,3-dimethyl-butanamide"
},
{
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 "(2S)-N-[(5-bromo-2-thiophenyl)methyl]-2-[(2-fluorophenyl)s
ulfonylamino]-N,3-dimethylbutanamide"
},
{
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 "(2S)-N-[(5-bromothiophen-2-yl)methyl]-2-[(2-
fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide"
},
{
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 "(2S)-N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)s
ulfonylamino]-N,3-dimethylbutanamide"
},
{
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 "(2S)-N-[(5-bromanylthiophen-2-yl)methyl]-2-[(2-fluoropheny
l)sulfonylamino]-N,3-dimethyl-butanamide"
},
{
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 "(2S)-N-[(5-bromo-2-thienyl)methyl]-2-[(2-fluorophenyl)sulf
onylamino]-N,3-dimethyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H20BrFN2O3S2/c1-11(2)16(17(22)21(3)10-12-8-9-1
5(18)25-12)20-26(23,24)14-7-5-4-6-13(14)19/h4-9,11,16,20H,10H2,1-3H3/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RKSABUMBDPJLNT-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "462.00828"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H20BrFN2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C(C(=O)N(C)CC1=CC=C(S1)Br)NS(=O)(=O)C2=CC=CC=C2F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)[C@@H](C(=O)N(C)CC1=CC=C(S1)Br)NS(=O)(=O)C2=CC=CC=C2F"
},
{
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 { 103, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.00828"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}