PC-Compounds ::= {
{
id {
id cid 49835978
},
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,
48,
49
},
element {
br,
s,
s,
f,
f,
f,
o,
o,
o,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
5,
6,
7,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
27
},
aid2 {
28,
8,
9,
10,
19,
19,
28,
29,
29,
29,
16,
13,
37,
16,
18,
41,
13,
14,
15,
30,
16,
31,
17,
32,
33,
34,
35,
36,
38,
39,
40,
20,
42,
43,
21,
22,
23,
24,
44,
26,
45,
27,
46,
28,
47,
26,
27,
29,
48,
49
},
order {
single,
double,
double,
single,
single,
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,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 15,
bottom 14,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 12,
bottom 16,
below 31,
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,
48,
49
},
conformers {
{
x {
{ 20933, 10, -4 },
{ 44487, 10, -4 },
{ 34782, 10, -4 },
{ 70468, 10, -4 },
{ 80468, 10, -4 },
{ 60468, 10, -4 },
{ 70468, 10, -4 },
{ 49487, 10, -4 },
{ 39487, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 27166, 10, -4 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 70468, 10, -4 },
{ 26691, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 2, 10, 0 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 25, 10, -1 },
{ 70468, 10, -4 },
{ 39118, 10, -4 },
{ 58517, 10, -4 },
{ 31841, 10, -4 },
{ 39812, 10, -4 },
{ 50687, 10, -4 },
{ 44487, 10, -4 },
{ 38287, 10, -4 },
{ 58517, 10, -4 },
{ 30266, 10, -4 },
{ 21797, 10, -4 },
{ 24066, 10, -4 },
{ 56438, 10, -4 },
{ 72588, 10, -4 },
{ 76574, 10, -4 },
{ 25402, 10, -4 },
{ 56438, 10, -4 },
{ 84497, 10, -4 },
{ 13834, 10, -4 },
{ 56438, 10, -4 },
{ 84497, 10, -4 }
},
y {
{ -5558, 10, -3 },
{ -2942, 10, -3 },
{ -44365, 10, -4 },
{ 5558, 10, -3 },
{ 4558, 10, -3 },
{ 4558, 10, -3 },
{ -1442, 10, -3 },
{ -3808, 10, -3 },
{ -2076, 10, -3 },
{ -2442, 10, -3 },
{ 58, 10, -3 },
{ -942, 10, -3 },
{ -1442, 10, -3 },
{ -1442, 10, -3 },
{ 58, 10, -3 },
{ -942, 10, -3 },
{ -942, 10, -3 },
{ 558, 10, -3 },
{ -3442, 10, -3 },
{ 1558, 10, -3 },
{ -30353, 10, -4 },
{ 2058, 10, -3 },
{ 2058, 10, -3 },
{ -37784, 10, -4 },
{ 3558, 10, -3 },
{ 3058, 10, -3 },
{ 3058, 10, -3 },
{ -46444, 10, -4 },
{ 4558, 10, -3 },
{ -632, 10, -3 },
{ -1752, 10, -3 },
{ -1917, 10, -3 },
{ -1917, 10, -3 },
{ 58, 10, -3 },
{ 678, 10, -3 },
{ 58, 10, -3 },
{ -2752, 10, -3 },
{ -4051, 10, -4 },
{ -632, 10, -3 },
{ -1479, 10, -3 },
{ 368, 10, -3 },
{ -246, 10, -4 },
{ 6657, 10, -4 },
{ -24288, 10, -4 },
{ 1748, 10, -3 },
{ 1748, 10, -3 },
{ -37136, 10, -4 },
{ 3368, 10, -3 },
{ 3368, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
12,
13,
19,
20,
20,
21,
22,
23,
24,
25,
25
},
aid2 {
19,
28,
15,
10,
21,
22,
23,
24,
26,
27,
28,
26,
27
}
}
}
}
}
},
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 { 65, 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 8
},
{
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 '00000371E07B31806010000000000000000000000001200000003000
0000000000000001C000001F04504000012D28C1D814320182C0000A8C0221521070C301902008
144888998804A8086032A09111942008609600A88A171880000E40000000000000008000000000
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,3S)-2-[(5-bromo-2-thienyl)sulfonylamino]-3-methyl-N-[[
4-(trifluoromethyl)phenyl]methyl]pentanamide"
},
{
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,3S)-2-[(5-bromo-2-thiophenyl)sulfonylamino]-3-methyl-N
-[[4-(trifluoromethyl)phenyl]methyl]pentanamide"
},
{
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,3S)-2-[(5-bromothiophen-2-yl)sulfonylami
no]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide"
},
{
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,3S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methyl-N
-[[4-(trifluoromethyl)phenyl]methyl]pentanamide"
},
{
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,3S)-2-[(5-bromanylthiophen-2-yl)sulfonylamino]-3-methy
l-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide"
},
{
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,3S)-2-[(5-bromo-2-thienyl)sulfonylamino]-3-methyl-N-[4
-(trifluoromethyl)benzyl]valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H20BrF3N2O3S2/c1-3-11(2)16(24-29(26,27)15-9-8-
14(19)28-15)17(25)23-10-12-4-6-13(7-5-12)18(20,21)22/h4-9,11,16,24H,3,10H2,1-2
H3,(H,23,25)/t11-,16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZUSJCCPHOHXBKO-ZBEGNZNMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "512.00508"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20BrF3N2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "513.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(C(=O)NCC1=CC=C(C=C1)C(F)(F)F)NS(=O)(=O)C2=CC=C(S2)
Br"
},
{
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@H](C)[C@@H](C(=O)NCC1=CC=C(C=C1)C(F)(F)F)NS(=O)(=O)C2
=CC=C(S2)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 { 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 "512.00508"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}