PC-Compounds ::= {
{
id {
id cid 57814955
},
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
},
element {
f,
f,
f,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21
},
aid2 {
22,
22,
22,
12,
13,
8,
13,
26,
11,
21,
33,
9,
12,
23,
10,
24,
25,
14,
15,
13,
16,
27,
17,
19,
28,
20,
29,
30,
31,
32,
34,
35,
36,
19,
20,
22,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 12,
bottom 9,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 13,
bottom 16,
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
},
conformers {
{
x {
{ 6135, 10, -3 },
{ 5135, 10, -3 },
{ 4135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 48059, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 3959, 10, -3 },
{ 48059, 10, -4 },
{ 4579, 10, -3 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 19169, 10, -4 },
{ 25369, 10, -4 },
{ 31569, 10, -4 }
},
y {
{ 375, 10, -2 },
{ 475, 10, -2 },
{ 375, 10, -2 },
{ 75, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -375, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -325, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -375, 10, -2 },
{ -75, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ -475, 10, -2 },
{ 375, 10, -2 },
{ -106, 10, -2 },
{ -8326, 10, -4 },
{ -1423, 10, -4 },
{ -206, 10, -2 },
{ -387, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ -42869, 10, -4 },
{ -406, 10, -2 },
{ -32131, 10, -4 },
{ -344, 10, -2 },
{ -2131, 10, -4 },
{ -106, 10, -2 },
{ -12869, 10, -4 },
{ 256, 10, -2 },
{ 256, 10, -2 },
{ -475, 10, -2 },
{ -537, 10, -2 },
{ -475, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
10,
10,
11,
14,
15,
18,
18
},
aid2 {
6,
14,
15,
7,
19,
20,
19,
20
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 391, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07331800000000000000000000000000000000000003000
00000000000000010000001F00100000000C2CC19814320082C000008802A15210000200002000
000888818800880860328091319420002096008888071888C08E40000000000000008000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-(methylamino)-N-[(1R)-2-oxo-1-[[4-(trifluoromethyl)
phenyl]methyl]propyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-(methylamino)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)p
henyl]butan-2-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-(methylamino)-N-[(2R)-3-oxo-1-
[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-(methylamino)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)p
henyl]butan-2-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-(methylamino)-N-[(2R)-3-oxidanylidene-1-[4-(trifluo
romethyl)phenyl]butan-2-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-[(1R)-2-keto-1-[4-(trifluoromethyl)benzyl]propyl]-2
-(methylamino)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H19F3N2O2/c1-9(19-3)14(22)20-13(10(2)21)8-11-4
-6-12(7-5-11)15(16,17)18/h4-7,9,13,19H,8H2,1-3H3,(H,20,22)/t9-,13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VYMHRSRWCMMNOL-NOZJJQNGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 22, 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 "316.13986234"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H19F3N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)F)C(=O)C)NC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H](C(=O)N[C@H](CC1=CC=C(C=C1)C(F)(F)F)C(=O)C)NC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 582, 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 "316.13986234"
}
},
count {
heavy-atom 22,
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
}
}
}