PC-Compounds ::= {
{
id {
id cid 5504281
},
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
},
element {
f,
f,
f,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
15,
16,
16,
16,
18,
18,
18
},
aid2 {
17,
17,
17,
6,
9,
14,
12,
21,
14,
15,
9,
10,
14,
11,
13,
16,
12,
19,
17,
15,
20,
18,
22,
23,
24,
25,
26,
27
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 10,
lbottom 14,
right 9,
rtop 11,
rbottom 4,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 3618, 10, -3 },
{ 22212, 10, -4 },
{ 2, 10, 0 },
{ 47058, 10, -4 },
{ 56288, 10, -4 },
{ 43968, 10, -4 },
{ 47628, 10, -4 },
{ 38968, 10, -4 },
{ 38968, 10, -4 },
{ 30308, 10, -4 },
{ 30878, 10, -4 },
{ 33968, 10, -4 },
{ 30308, 10, -4 },
{ 47628, 10, -4 },
{ 38968, 10, -4 },
{ 21648, 10, -4 },
{ 2809, 10, -3 },
{ 38968, 10, -4 },
{ 24981, 10, -4 },
{ 24938, 10, -4 },
{ 47612, 10, -4 },
{ 24747, 10, -4 },
{ 16278, 10, -4 },
{ 18548, 10, -4 },
{ 32768, 10, -4 },
{ 38968, 10, -4 },
{ 45168, 10, -4 }
},
y {
{ 33572, 10, -4 },
{ 35784, 10, -4 },
{ 21816, 10, -4 },
{ 10094, 10, -4 },
{ -5784, 10, -4 },
{ 19604, 10, -4 },
{ -20784, 10, -4 },
{ -5784, 10, -4 },
{ 4216, 10, -4 },
{ -10784, 10, -4 },
{ 10094, 10, -4 },
{ 19604, 10, -4 },
{ -20784, 10, -4 },
{ -10784, 10, -4 },
{ -25784, 10, -4 },
{ -5784, 10, -4 },
{ 27694, 10, -4 },
{ -35784, 10, -4 },
{ 8178, 10, -4 },
{ -23884, 10, -4 },
{ 2462, 10, -3 },
{ -415, 10, -4 },
{ -2684, 10, -4 },
{ -11154, 10, -4 },
{ -35784, 10, -4 },
{ -41984, 10, -4 },
{ -35784, 10, -4 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 539, 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 1
},
{
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 0
},
{
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 '00000371C07331800000000000000000000000000001000000002000
00000000000000000000001F00140000000C0C818010020002500000A803257254008000002022
002008011000580804100081000010000000000881020000000000000000000000000000000000
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 "(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-isoxazol-5-yli
dene]pyridin-2-one"
},
{
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 "(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-isoxazol-5-yli
dene]-2-pyridinone"
},
{
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 "(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-
1,2-oxazol-5-ylidene]pyridin-2-one"
},
{
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 "(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-1,2-oxazol-5-y
lidene]pyridin-2-one"
},
{
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 "(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-1,2-oxazol-5-y
lidene]pyridin-2-one"
},
{
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 "(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-3-isoxazolin-5-yl
idene]-2-pyridone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H9F3N2O2/c1-5-3-6(2)15-10(17)9(5)7-4-8(16-18-7
)11(12,13)14/h3-4,16H,1-2H3/b9-7-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SBCMLHXJKQZPFC-CLFYSBASSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "258.06161202"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H9F3N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "258.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=NC(=O)C1=C2C=C(NO2)C(F)(F)F)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC\1=CC(=NC(=O)/C1=C\2/C=C(NO2)C(F)(F)F)C"
},
{
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 { 507, 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 "258.06161202"
}
},
count {
heavy-atom 18,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}