PC-Compounds ::= {
{
id {
id cid 91757
},
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
},
element {
s,
s,
f,
f,
f,
f,
f,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
20,
24,
21,
25,
22,
22,
22,
23,
23,
20,
21,
18,
19,
12,
16,
17,
28,
13,
26,
27,
14,
15,
18,
20,
19,
21,
29,
30,
31,
32,
33,
34,
22,
23,
35,
36,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
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,
single
}
},
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
},
conformers {
{
x {
{ 44936, 10, -4 },
{ 36276, 10, -4 },
{ 79577, 10, -4 },
{ 75917, 10, -4 },
{ 65917, 10, -4 },
{ 62257, 10, -4 },
{ 44936, 10, -4 },
{ 62257, 10, -4 },
{ 27616, 10, -4 },
{ 62257, 10, -4 },
{ 26428, 10, -4 },
{ 36276, 10, -4 },
{ 44936, 10, -4 },
{ 53596, 10, -4 },
{ 44936, 10, -4 },
{ 23008, 10, -4 },
{ 2, 10, 0 },
{ 62257, 10, -4 },
{ 53596, 10, -4 },
{ 53596, 10, -4 },
{ 36276, 10, -4 },
{ 70917, 10, -4 },
{ 53596, 10, -4 },
{ 44936, 10, -4 },
{ 27616, 10, -4 },
{ 41249, 10, -4 },
{ 34155, 10, -4 },
{ 20322, 10, -4 },
{ 28834, 10, -4 },
{ 20888, 10, -4 },
{ 17182, 10, -4 },
{ 1525, 10, -3 },
{ 16015, 10, -4 },
{ 2475, 10, -3 },
{ 48227, 10, -4 },
{ 51136, 10, -4 },
{ 44936, 10, -4 },
{ 38736, 10, -4 },
{ 24516, 10, -4 },
{ 22246, 10, -4 },
{ 30716, 10, -4 }
},
y {
{ 2, 10, 0 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -366, 10, -3 },
{ 1366, 10, -3 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 6737, 10, -4 },
{ 5, 10, -1 },
{ 0, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 16134, 10, -4 },
{ -924, 10, -4 },
{ 0, 10, 0 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 8702, 10, -4 },
{ -826, 10, -4 },
{ 7814, 10, -4 },
{ 18254, 10, -4 },
{ 2196, 10, -3 },
{ 14014, 10, -4 },
{ 3061, 10, -4 },
{ -5674, 10, -4 },
{ -4909, 10, -4 },
{ -219, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ -24631, 10, -4 },
{ -331, 10, -2 },
{ -35369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
13,
13,
14,
15
},
aid2 {
18,
19,
14,
15,
18,
19
}
}
}
}
}
},
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 { 487, 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 10
},
{
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 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 '00000371E07231C06000000000000000000000000000000000002C00
00000000000000018000001F04000000000D0881DE10828092081008A803047044008280202500
300098213044D808207AE09491842188608000C8C947188B401E80000000000000000000000000
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 "S3,S5-dimethyl
2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)pyridine-3,5-dicarbothioate"
},
{
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 "2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)p
yridine-3,5-dicarbothioic acid S3,S5-dimethyl 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 "3-S,5-S-dimethyl
2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbo
thioate"
},
{
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 "3-S,5-S-dimethyl
2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbo
thioate"
},
{
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 "S3,S5-dimethyl
2-[bis(fluoranyl)methyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-d
icarbothioate"
},
{
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 "2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)pyridine-
3,5-dicarbothioic acid S3,S5-dimethyl 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/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17
)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YUBJPYNSGLJZPQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 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 "401.05426191"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H16F5NO2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC"
},
{
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 { 976, 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 "401.05426191"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}