PC-Compounds ::= {
{
id {
id cid 54407723
},
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
},
element {
f,
f,
f,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
17,
17,
18,
18
},
aid2 {
20,
20,
20,
12,
14,
11,
28,
15,
20,
16,
19,
14,
16,
17,
16,
19,
30,
12,
13,
21,
15,
22,
14,
23,
24,
25,
26,
27,
18,
29,
19,
31
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 5,
top 13,
bottom 12,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 11,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 9,
bottom 13,
below 25,
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
},
conformers {
{
x {
{ 55655, 10, -4 },
{ 69623, 10, -4 },
{ 71835, 10, -4 },
{ 45134, 10, -4 },
{ 26166, 10, -4 },
{ 57867, 10, -4 },
{ 54364, 10, -4 },
{ 37044, 10, -4 },
{ 37044, 10, -4 },
{ 45704, 10, -4 },
{ 32044, 10, -4 },
{ 42044, 10, -4 },
{ 28954, 10, -4 },
{ 37044, 10, -4 },
{ 47922, 10, -4 },
{ 45704, 10, -4 },
{ 28384, 10, -4 },
{ 28384, 10, -4 },
{ 37044, 10, -4 },
{ 63745, 10, -4 },
{ 2592, 10, -3 },
{ 48168, 10, -4 },
{ 25854, 10, -4 },
{ 2329, 10, -3 },
{ 42568, 10, -4 },
{ 42349, 10, -4 },
{ 49631, 10, -4 },
{ 2, 10, 0 },
{ 23014, 10, -4 },
{ 51074, 10, -4 },
{ 23014, 10, -4 }
},
y {
{ -37094, 10, -4 },
{ -39307, 10, -4 },
{ -25339, 10, -4 },
{ -6571, 10, -4 },
{ -24172, 10, -4 },
{ -23126, 10, -4 },
{ 9307, 10, -4 },
{ 39307, 10, -4 },
{ 9307, 10, -4 },
{ 24307, 10, -4 },
{ -16082, 10, -4 },
{ -16082, 10, -4 },
{ -6571, 10, -4 },
{ -693, 10, -4 },
{ -24172, 10, -4 },
{ 14307, 10, -4 },
{ 14307, 10, -4 },
{ 24307, 10, -4 },
{ 29307, 10, -4 },
{ -31217, 10, -4 },
{ -15112, 10, -4 },
{ -15112, 10, -4 },
{ -1202, 10, -4 },
{ -9093, 10, -4 },
{ 2122, 10, -4 },
{ -2689, 10, -3 },
{ -30132, 10, -4 },
{ -23524, 10, -4 },
{ 11207, 10, -4 },
{ 27407, 10, -4 },
{ 27407, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
12,
14,
17,
18
},
aid2 {
16,
17,
16,
19,
5,
15,
9,
18,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 439, 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 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 3
},
{
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 '00000371C07339800000000000000000000000000001200000002000
00000000000000000000001F00100800000814E18016010003C006008800215650008000000002
000800000800408110020080000E40000F17220300C0B0300A0000000000000000000000000000
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 "1-[(2R,4S,5R)-4-hydroxy-5-(trifluoromethoxymethyl)tetrahyd
rofuran-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,4S,5R)-4-hydroxy-5-(trifluoromethoxymethyl)-2-oxola
nyl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,4S,5R)-4-hydroxy-5-(trifluorom
ethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,4S,5R)-4-hydroxy-5-(trifluoromethoxymethyl)oxolan-2
-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,4S,5R)-4-oxidanyl-5-(trifluoromethyloxymethyl)oxola
n-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,4S,5R)-4-hydroxy-5-(trifluoromethoxymethyl)tetrahyd
rofuran-2-yl]pyrimidine-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H11F3N2O5/c11-10(12,13)19-4-6-5(16)3-8(20-6)15
-2-1-7(17)14-9(15)18/h1-2,5-6,8,16H,3-4H2,(H,14,17,18)/t5-,6+,8+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VRXIJDIAAGUGGV-SHYZEUOFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -4, 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 "296.06200594"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H11F3N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "296.20"
},
{
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(OC1N2C=CC(=O)NC2=O)COC(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](O[C@H]1N2C=CC(=O)NC2=O)COC(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 { 881, 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 "296.06200594"
}
},
count {
heavy-atom 20,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}