PC-Compounds ::= {
{
id {
id cid 49835976
},
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,
10,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25
},
aid2 {
23,
6,
7,
8,
17,
17,
23,
26,
14,
11,
34,
14,
16,
38,
11,
12,
13,
27,
14,
28,
15,
29,
30,
31,
32,
33,
35,
36,
37,
18,
39,
40,
19,
21,
22,
20,
41,
23,
44,
24,
42,
25,
43,
26,
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,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 12,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 10,
bottom 14,
below 28,
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 },
{ 54641, 10, -4 },
{ 64347, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 72437, 10, -4 },
{ 79128, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 74128, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 40611, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 73726, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 85294, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 5058, 10, -3 },
{ 2442, 10, -3 },
{ 39365, 10, -4 },
{ -5058, 10, -3 },
{ 942, 10, -3 },
{ 3308, 10, -3 },
{ 1576, 10, -3 },
{ 1942, 10, -3 },
{ -558, 10, -3 },
{ 442, 10, -3 },
{ 942, 10, -3 },
{ 942, 10, -3 },
{ -558, 10, -3 },
{ 442, 10, -3 },
{ 442, 10, -3 },
{ -1058, 10, -3 },
{ 2942, 10, -3 },
{ -2058, 10, -3 },
{ 25353, 10, -4 },
{ 32784, 10, -4 },
{ -2558, 10, -3 },
{ -2558, 10, -3 },
{ 41444, 10, -4 },
{ -3558, 10, -3 },
{ -3558, 10, -3 },
{ -4058, 10, -3 },
{ 132, 10, -3 },
{ 1252, 10, -3 },
{ 1417, 10, -3 },
{ 1417, 10, -3 },
{ -558, 10, -3 },
{ -1178, 10, -3 },
{ -558, 10, -3 },
{ 2252, 10, -3 },
{ -949, 10, -4 },
{ 132, 10, -3 },
{ 9789, 10, -4 },
{ -868, 10, -3 },
{ -4754, 10, -4 },
{ -11656, 10, -4 },
{ 19288, 10, -4 },
{ -2248, 10, -3 },
{ -2248, 10, -3 },
{ 32136, 10, -4 },
{ -3868, 10, -3 },
{ -3868, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
10,
11,
17,
18,
18,
19,
20,
21,
22,
24,
25
},
aid2 {
17,
23,
13,
8,
19,
21,
22,
20,
23,
24,
25,
26,
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 { 565, 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 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 '00000371E07B31006010000000000000000000000001200000003000
0000000000000001C000001F04504000012D28C1D80C320182C0000A8C0221521070C301902008
144888998804A8086032A09111942008609600A88A171880000E00000000000000000000000000
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]-N-[(4-fluorop
henyl)methyl]-3-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]-N-[(4-fluo
rophenyl)methyl]-3-methylpentanamide"
},
{
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]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide"
},
{
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]-N-[(4-fluo
rophenyl)methyl]-3-methylpentanamide"
},
{
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]-N-[(4-f
luorophenyl)methyl]-3-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]-N-(4-fluorobe
nzyl)-3-methyl-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/C17H20BrFN2O3S2/c1-3-11(2)16(21-26(23,24)15-9-8-1
4(18)25-15)17(22)20-10-12-4-6-13(19)7-5-12/h4-9,11,16,21H,3,10H2,1-2H3,(H,20,2
2)/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 "YFHKXHUWAUHGFT-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 { 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 "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 "CCC(C)C(C(=O)NCC1=CC=C(C=C1)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)F)NS(=O)(=O)C2=CC=C(S
2)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 "462.00828"
}
},
count {
heavy-atom 26,
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
}
}
}