PC-Compounds ::= {
{
id {
id cid 6918788
},
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
},
element {
s,
f,
f,
f,
f,
f,
f,
f,
f,
f,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
26,
26,
28,
29,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
35,
35,
39
},
aid2 {
37,
39,
25,
25,
25,
27,
27,
27,
40,
40,
40,
20,
26,
28,
35,
36,
36,
37,
53,
16,
37,
39,
38,
19,
20,
23,
22,
25,
41,
42,
22,
24,
27,
43,
24,
44,
45,
28,
30,
31,
31,
32,
33,
32,
46,
47,
48,
34,
49,
36,
38,
50,
51,
52,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
triple,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 33,
ltop 29,
lbottom 49,
right 34,
rtop 38,
rbottom 36,
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,
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
},
conformers {
{
x {
{ 42984, 10, -4 },
{ 139292, 10, -4 },
{ 149292, 10, -4 },
{ 129292, 10, -4 },
{ 165273, 10, -4 },
{ 151613, 10, -4 },
{ 161613, 10, -4 },
{ 25068, 10, -4 },
{ 2, 10, 0 },
{ 38271, 10, -4 },
{ 113312, 10, -4 },
{ 95991, 10, -4 },
{ 6135, 10, -3 },
{ 5269, 10, -3 },
{ 34894, 10, -4 },
{ 28203, 10, -4 },
{ 7001, 10, -3 },
{ 130632, 10, -4 },
{ 139292, 10, -4 },
{ 121972, 10, -4 },
{ 147953, 10, -4 },
{ 147953, 10, -4 },
{ 130632, 10, -4 },
{ 139292, 10, -4 },
{ 139292, 10, -4 },
{ 104651, 10, -4 },
{ 156613, 10, -4 },
{ 95991, 10, -4 },
{ 87331, 10, -4 },
{ 104651, 10, -4 },
{ 87331, 10, -4 },
{ 95991, 10, -4 },
{ 78671, 10, -4 },
{ 7001, 10, -3 },
{ 87331, 10, -4 },
{ 6135, 10, -3 },
{ 4403, 10, -3 },
{ 7001, 10, -3 },
{ 33203, 10, -4 },
{ 29136, 10, -4 },
{ 125957, 10, -4 },
{ 117987, 10, -4 },
{ 153322, 10, -4 },
{ 125263, 10, -4 },
{ 139292, 10, -4 },
{ 110021, 10, -4 },
{ 81962, 10, -4 },
{ 95991, 10, -4 },
{ 78671, 10, -4 },
{ 84231, 10, -4 },
{ 81962, 10, -4 },
{ 90431, 10, -4 },
{ 5269, 10, -3 }
},
y {
{ 16628, 10, -4 },
{ 11682, 10, -4 },
{ 1682, 10, -4 },
{ 1682, 10, -4 },
{ -33318, 10, -4 },
{ -36978, 10, -4 },
{ -19657, 10, -4 },
{ 36978, 10, -4 },
{ 23775, 10, -4 },
{ 3191, 10, -3 },
{ -13318, 10, -4 },
{ -23318, 10, -4 },
{ 16682, 10, -4 },
{ 1682, 10, -4 },
{ 2615, 10, -4 },
{ 10047, 10, -4 },
{ -18318, 10, -4 },
{ -13318, 10, -4 },
{ -8318, 10, -4 },
{ -8318, 10, -4 },
{ -23318, 10, -4 },
{ -13318, 10, -4 },
{ -23318, 10, -4 },
{ -28318, 10, -4 },
{ 1682, 10, -4 },
{ -8318, 10, -4 },
{ -28318, 10, -4 },
{ -13318, 10, -4 },
{ 1682, 10, -4 },
{ 1682, 10, -4 },
{ -8318, 10, -4 },
{ 6682, 10, -4 },
{ 6682, 10, -4 },
{ 1682, 10, -4 },
{ -28318, 10, -4 },
{ 6682, 10, -4 },
{ 6682, 10, -4 },
{ -8318, 10, -4 },
{ 18707, 10, -4 },
{ 27842, 10, -4 },
{ -3568, 10, -4 },
{ -3568, 10, -4 },
{ -10218, 10, -4 },
{ -26418, 10, -4 },
{ -34518, 10, -4 },
{ 4782, 10, -4 },
{ -11418, 10, -4 },
{ 12882, 10, -4 },
{ 12882, 10, -4 },
{ -22948, 10, -4 },
{ -31418, 10, -4 },
{ -33687, 10, -4 },
{ -4518, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
15,
15,
16,
18,
18,
19,
21,
21,
23,
26,
26,
28,
29,
29,
30
},
aid2 {
37,
39,
16,
37,
39,
19,
23,
22,
22,
24,
24,
28,
30,
31,
31,
32,
32
}
}
}
}
}
},
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 { 966, 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 16
},
{
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 1
},
{
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 7
},
{
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 '00000371C07BB1C04000000000000000000000000001600000003060
0000000000000001D000001F04180000000C04A1DA12331682C00408BE0621723000B208826020
191D88010688C88DA62284391A863822B4C9130AA98780C0F00EE000030000104000C000060000
208000000000000000'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 "(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-metho
xy-phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide"
},
{
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 "(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-metho
xyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2-propenamide"
},
{
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 "(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-
3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]p
rop-2-enamide"
},
{
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 "(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-metho
xyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide"
},
{
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 "(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-metho
xy-phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide"
},
{
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 "(E)-3-[4-[2,4-bis(trifluoromethyl)benzyl]oxy-3-methoxy-phe
nyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20
-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(2
7,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HQFNFOOGGLSBBT-AWNIVKPZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 66, 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 "596.05646492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H13F9N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "596.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C
=C(C=C3)C(F)(F)F)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=
C(C=C(C=C3)C(F)(F)F)C(F)(F)F"
},
{
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 { 125, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "596.05646492"
}
},
count {
heavy-atom 40,
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
}
}
}