PC-Compounds ::= {
{
id {
id cid 32778593
},
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,
47
},
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,
c,
c,
c,
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,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28
},
aid2 {
29,
5,
6,
8,
14,
20,
29,
18,
12,
10,
33,
12,
15,
34,
11,
12,
30,
13,
31,
32,
16,
17,
18,
19,
20,
35,
36,
21,
37,
22,
38,
24,
25,
39,
27,
23,
40,
23,
41,
42,
26,
43,
26,
44,
45,
28,
46,
29,
47
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 30,
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,
47
},
conformers {
{
x {
{ 20933, 10, -4 },
{ 44487, 10, -4 },
{ 34782, 10, -4 },
{ 27166, 10, -4 },
{ 54487, 10, -4 },
{ 34487, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 79128, 10, -4 },
{ 87788, 10, -4 },
{ 87788, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 53147, 10, -4 },
{ 57822, 10, -4 },
{ 65793, 10, -4 },
{ 39118, 10, -4 },
{ 39118, 10, -4 },
{ 50593, 10, -4 },
{ 46608, 10, -4 },
{ 65098, 10, -4 },
{ 79128, 10, -4 },
{ 58517, 10, -4 },
{ 79128, 10, -4 },
{ 93158, 10, -4 },
{ 93158, 10, -4 },
{ 30457, 10, -4 },
{ 58517, 10, -4 },
{ 44487, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ 4808, 10, -3 },
{ -1808, 10, -3 },
{ 36865, 10, -4 },
{ -2808, 10, -3 },
{ -1808, 10, -3 },
{ -1808, 10, -3 },
{ 1192, 10, -3 },
{ -808, 10, -3 },
{ 1192, 10, -3 },
{ -308, 10, -3 },
{ -808, 10, -3 },
{ 692, 10, -3 },
{ -308, 10, -3 },
{ -2808, 10, -3 },
{ 2192, 10, -3 },
{ 692, 10, -3 },
{ -808, 10, -3 },
{ -3308, 10, -3 },
{ -3308, 10, -3 },
{ 2692, 10, -3 },
{ 1192, 10, -3 },
{ -308, 10, -3 },
{ 692, 10, -3 },
{ -4308, 10, -3 },
{ -4308, 10, -3 },
{ -4808, 10, -3 },
{ 22853, 10, -4 },
{ 30284, 10, -4 },
{ 38944, 10, -4 },
{ -928, 10, -3 },
{ -12829, 10, -4 },
{ -12829, 10, -4 },
{ -498, 10, -3 },
{ 882, 10, -3 },
{ 20844, 10, -4 },
{ 27746, 10, -4 },
{ 1002, 10, -3 },
{ -1428, 10, -3 },
{ -2998, 10, -3 },
{ 1812, 10, -3 },
{ -618, 10, -3 },
{ 1002, 10, -3 },
{ -4618, 10, -3 },
{ -4618, 10, -3 },
{ -5428, 10, -3 },
{ 16788, 10, -4 },
{ 29636, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
10,
13,
13,
14,
14,
16,
17,
18,
19,
20,
21,
22,
24,
25,
27,
28
},
aid2 {
20,
29,
8,
16,
17,
18,
19,
21,
22,
24,
25,
27,
23,
23,
26,
26,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 64, 10, 1 }
},
{
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 2
},
{
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 8
},
{
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 '00000371E07B31006010000000000000000000000001200000003060
0000000000000001D000001F04504000012C28C1D80C300182C0000A8C0221521070C300902008
144888998804A8086032A09111942008609600A88A171888808E00000000000000000000000000
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]-3-phenyl-propanamide"
},
{
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]-3-phenylpropanamide"
},
{
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]-3-phenylpropanamide"
},
{
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]-3-phenylpropanamide"
},
{
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]-3-phenyl-propanamide"
},
{
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]-3-phenyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H18BrFN2O3S2/c21-19-11-10-15(28-19)13-23-20(25
)17(12-14-6-2-1-3-7-14)24-29(26,27)18-9-5-4-8-16(18)22/h1-11,17,24H,12-13H2,(H
,23,25)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YRMPMZLREUTHMR-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "495.99263"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H18BrFN2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "497.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CC(C(=O)NCC2=CC=C(S2)Br)NS(=O)(=O)C3=CC=CC=C3F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C[C@@H](C(=O)NCC2=CC=C(S2)Br)NS(=O)(=O)C3=CC=
CC=C3F"
},
{
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 { 112, 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 "495.99263"
}
},
count {
heavy-atom 29,
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
}
}
}