PC-Compounds ::= {
{
id {
id cid 70677119
},
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 {
f,
f,
f,
f,
f,
f,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
29
},
aid2 {
28,
28,
28,
29,
29,
29,
16,
39,
19,
21,
30,
47,
30,
17,
18,
37,
15,
19,
38,
20,
21,
42,
16,
17,
31,
18,
32,
33,
34,
35,
36,
20,
40,
41,
22,
23,
25,
24,
43,
26,
28,
27,
44,
27,
45,
46,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 13,
top 17,
bottom 16,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
top 18,
bottom 15,
below 32,
parity counterclockwise,
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 {
{ 66849, 10, -4 },
{ 56849, 10, -4 },
{ 46849, 10, -4 },
{ 94539, 10, -4 },
{ 90879, 10, -4 },
{ 104539, 10, -4 },
{ 4608, 10, -4 },
{ 39529, 10, -4 },
{ 30868, 10, -4 },
{ 11686, 10, -3 },
{ 108199, 10, -4 },
{ 27208, 10, -4 },
{ 22208, 10, -4 },
{ 39529, 10, -4 },
{ 22208, 10, -4 },
{ 14118, 10, -4 },
{ 30298, 10, -4 },
{ 17208, 10, -4 },
{ 30868, 10, -4 },
{ 30868, 10, -4 },
{ 39529, 10, -4 },
{ 48189, 10, -4 },
{ 48189, 10, -4 },
{ 56849, 10, -4 },
{ 56849, 10, -4 },
{ 6551, 10, -3 },
{ 6551, 10, -3 },
{ 56849, 10, -4 },
{ 99539, 10, -4 },
{ 108199, 10, -4 },
{ 16684, 10, -4 },
{ 13148, 10, -4 },
{ 35962, 10, -4 },
{ 33398, 10, -4 },
{ 11144, 10, -4 },
{ 17856, 10, -4 },
{ 30852, 10, -4 },
{ 16839, 10, -4 },
{ 0, 10, 0 },
{ 28748, 10, -4 },
{ 24763, 10, -4 },
{ 44898, 10, -4 },
{ 4282, 10, -3 },
{ 56849, 10, -4 },
{ 70879, 10, -4 },
{ 70879, 10, -4 },
{ 122229, 10, -4 }
},
y {
{ 91554, 10, -4 },
{ 101554, 10, -4 },
{ 91554, 10, -4 },
{ 56268, 10, -4 },
{ 42607, 10, -4 },
{ 38947, 10, -4 },
{ 18767, 10, -4 },
{ 31554, 10, -4 },
{ 66554, 10, -4 },
{ 47607, 10, -4 },
{ 62607, 10, -4 },
{ 6166, 10, -4 },
{ 31554, 10, -4 },
{ 51554, 10, -4 },
{ 21554, 10, -4 },
{ 15677, 10, -4 },
{ 15677, 10, -4 },
{ 6166, 10, -4 },
{ 36554, 10, -4 },
{ 46554, 10, -4 },
{ 61554, 10, -4 },
{ 66554, 10, -4 },
{ 76554, 10, -4 },
{ 81554, 10, -4 },
{ 61554, 10, -4 },
{ 76554, 10, -4 },
{ 66554, 10, -4 },
{ 91554, 10, -4 },
{ 47607, 10, -4 },
{ 52607, 10, -4 },
{ 24369, 10, -4 },
{ 218, 10, -2 },
{ 13155, 10, -4 },
{ 21046, 10, -4 },
{ 4877, 10, -4 },
{ 0, 10, 0 },
{ 115, 10, -3 },
{ 34654, 10, -4 },
{ 14618, 10, -4 },
{ 5238, 10, -3 },
{ 45478, 10, -4 },
{ 48454, 10, -4 },
{ 79654, 10, -4 },
{ 55354, 10, -4 },
{ 79654, 10, -4 },
{ 63454, 10, -4 },
{ 50707, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
22,
22,
23,
24,
25,
26
},
aid2 {
13,
7,
23,
25,
24,
26,
27,
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 { 528, 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 12
},
{
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 5
},
{
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 4
},
{
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 '00000371E07B39C00000000000000000000000000001600000003000
00000000000000010000001F00100800000C3CE19816300882C00200880221D218008200002400
000888818804C80A703280D5319461086296009889871888408E00000200000000000000040000
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 "N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxo-ethyl
]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid"
},
{
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 "N-[2-[[(3S,4S)-4-hydroxy-3-pyrrolidinyl]amino]-2-oxoethyl]
-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid"
},
{
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 "N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-
yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid"
},
{
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 "N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]
-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid"
},
{
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 "N-[2-oxidanylidene-2-[[(3S,4S)-4-oxidanylpyrrolidin-3-yl]a
mino]ethyl]-3-(trifluoromethyl)benzamide;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
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 "N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-keto-ethy
l]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H16F3N3O3.C2HF3O2/c15-14(16,17)9-3-1-2-8(4-9)1
3(23)19-7-12(22)20-10-5-18-6-11(10)21;3-2(4,5)1(6)7/h1-4,10-11,18,21H,5-7H2,(H
,19,23)(H,20,22);(H,6,7)/t10-,11-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VWQOEWBYMSTMTM-ACMTZBLWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.10723962"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H17F6N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(CN1)O)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F.C(=O)(C(F)(
F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H]([C@H](CN1)O)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F.C(
=O)(C(F)(F)F)O"
},
{
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 { 128, 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 "445.10723962"
}
},
count {
heavy-atom 30,
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 2,
tautomers -1
}
}
}