PC-Compounds ::= {
{
id {
id cid 6436606
},
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
element {
f,
f,
f,
f,
f,
f,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
20,
20,
21,
21,
21,
23,
23,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
30,
30,
30,
31,
31,
31,
19,
21,
19,
22,
26,
22,
28,
33,
24,
14,
15,
16,
17,
15,
18,
39,
19,
40,
41,
42,
43,
44,
45,
46,
20,
47,
22,
48,
23,
24,
49,
25,
27,
28,
50,
30,
31,
51,
29,
52,
32,
32,
53,
54,
34,
35,
36,
55,
37,
56,
38,
57,
38,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 13,
top 18,
bottom 15,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 14,
bottom 19,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 23,
bottom 24,
below 49,
parity clockwise,
type tetrahedral
},
planar {
left 18,
ltop 14,
lbottom 47,
right 20,
rtop 22,
rbottom 48,
parity same,
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,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 115422, 10, -4 },
{ 127006, 10, -4 },
{ 118895, 10, -4 },
{ 94454, 10, -4 },
{ 108543, 10, -4 },
{ 93222, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 10389, 10, -3 },
{ 87614, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 68301, 10, -4 },
{ 73301, 10, -4 },
{ 63301, 10, -4 },
{ 74729, 10, -4 },
{ 59641, 10, -4 },
{ 81962, 10, -4 },
{ 54641, 10, -4 },
{ 90622, 10, -4 },
{ 45981, 10, -4 },
{ 94042, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 10731, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 117158, 10, -4 },
{ 100882, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 77685, 10, -4 },
{ 58917, 10, -4 },
{ 79479, 10, -4 },
{ 78714, 10, -4 },
{ 6998, 10, -3 },
{ 62741, 10, -4 },
{ 54272, 10, -4 },
{ 56541, 10, -4 },
{ 81962, 10, -4 },
{ 95991, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 101204, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 54189, 10, -4 },
{ 46078, 10, -4 },
{ 34493, 10, -4 },
{ 57926, 10, -4 },
{ 56693, 10, -4 },
{ 43837, 10, -4 },
{ 7074, 10, -4 },
{ 22074, 10, -4 },
{ 33208, 10, -4 },
{ 39132, 10, -4 },
{ -27926, 10, -4 },
{ 12074, 10, -4 },
{ 30735, 10, -4 },
{ 22074, 10, -4 },
{ 22074, 10, -4 },
{ 38395, 10, -4 },
{ 35735, 10, -4 },
{ 17074, 10, -4 },
{ 17074, 10, -4 },
{ 22074, 10, -4 },
{ 2074, 10, -4 },
{ 31471, 10, -4 },
{ -7926, 10, -4 },
{ 7074, 10, -4 },
{ -12926, 10, -4 },
{ 42605, 10, -4 },
{ -12926, 10, -4 },
{ -22926, 10, -4 },
{ -22926, 10, -4 },
{ 44341, 10, -4 },
{ 50265, 10, -4 },
{ -27926, 10, -4 },
{ -37926, 10, -4 },
{ -42926, 10, -4 },
{ -42926, 10, -4 },
{ -52926, 10, -4 },
{ -52926, 10, -4 },
{ -57926, 10, -4 },
{ 26458, 10, -4 },
{ 26458, 10, -4 },
{ 3441, 10, -3 },
{ 43145, 10, -4 },
{ 4238, 10, -3 },
{ 41104, 10, -4 },
{ 38835, 10, -4 },
{ 30365, 10, -4 },
{ 10874, 10, -4 },
{ 18974, 10, -4 },
{ 8274, 10, -4 },
{ -9826, 10, -4 },
{ 41528, 10, -4 },
{ -9826, 10, -4 },
{ -26026, 10, -4 },
{ -34126, 10, -4 },
{ -39826, 10, -4 },
{ -39826, 10, -4 },
{ -56026, 10, -4 },
{ -56026, 10, -4 },
{ -64126, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
21,
23,
23,
25,
27,
28,
29,
33,
33,
34,
35,
36,
37
},
aid2 {
18,
19,
7,
25,
27,
28,
29,
32,
32,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 917, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
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 "2021.10.14"
},
value binary '00000371E07A39C00000000000000000000018000000000000003060
00000000000000014000001F00000000000F14A19812320E80000400980620D208000208002020
000888010608C80CA63284311A823820A4C01108A98FC8C0B00F80000100000000000000020000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(S)-cyano-(3-phenoxyphenyl)methyl]
(1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethox
y]prop-1-enyl]cyclopropanecarboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-
oxoprop-1-enyl]-2,2-dimethyl-1-cyclopropanecarboxylic acid
[(S)-cyano-(3-phenoxyphenyl)methyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(S)-cyano-(3-phenoxyphenyl)methyl]
(1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-
3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(S)-cyano-(3-phenoxyphenyl)methyl]
(1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2
-dimethylcyclopropane-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(S)-cyano-(3-phenoxyphenyl)methyl]
(1R,3S)-3-[(Z)-3-[1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yloxy]-3-oxidanylide
ne-prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,3S)-3-[(Z)-3-keto-3-[2,2,2-trifluoro-1-(trifluoromethy
l)ethoxy]prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylic acid
[(S)-cyano-(3-phenoxyphenyl)methyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28
)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/
h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YLFSVIMMRPNPFK-WEQBUNFVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 68, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "541.13239174"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H21F6NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "541.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=CC(=O)OC(C
(F)(F)F)C(F)(F)F)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)
/C=C\C(=O)OC(C(F)(F)F)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 "2021.10.14"
},
value fval { 856, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "541.13239174"
}
},
count {
heavy-atom 38,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}