PC-Compounds ::= {
{
id {
id cid 65276804
},
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
},
element {
s,
f,
f,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
7,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18
},
aid2 {
5,
12,
15,
19,
8,
12,
8,
12,
13,
31,
8,
9,
10,
11,
20,
21,
22,
23,
24,
25,
26,
27,
28,
14,
29,
30,
15,
16,
17,
18,
32,
19,
33,
19,
34
},
order {
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,
single,
double,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 37891, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54071, 10, -4 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 56859, 10, -4 },
{ 50981, 10, -4 },
{ 62736, 10, -4 },
{ 48768, 10, -4 },
{ 64949, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 67752, 10, -4 },
{ 66381, 10, -4 },
{ 57721, 10, -4 },
{ 52413, 10, -4 },
{ 43752, 10, -4 },
{ 45124, 10, -4 },
{ 61304, 10, -4 },
{ 69965, 10, -4 },
{ 68593, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ 17594, 10, -4 },
{ -13284, 10, -4 },
{ -43284, 10, -4 },
{ 17594, 10, -4 },
{ 27104, 10, -4 },
{ 1716, 10, -4 },
{ 35194, 10, -4 },
{ 27104, 10, -4 },
{ 43284, 10, -4 },
{ 41072, 10, -4 },
{ 29316, 10, -4 },
{ 11716, 10, -4 },
{ -3284, 10, -4 },
{ -13284, 10, -4 },
{ -18284, 10, -4 },
{ -18284, 10, -4 },
{ -28284, 10, -4 },
{ -28284, 10, -4 },
{ -33284, 10, -4 },
{ 3964, 10, -3 },
{ 483, 10, -2 },
{ 46929, 10, -4 },
{ 46088, 10, -4 },
{ 44716, 10, -4 },
{ 36056, 10, -4 },
{ 243, 10, -2 },
{ 25672, 10, -4 },
{ 34332, 10, -4 },
{ 2542, 10, -4 },
{ -4361, 10, -4 },
{ -1384, 10, -4 },
{ -15184, 10, -4 },
{ -31384, 10, -4 },
{ -31384, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
14,
14,
15,
16,
17,
18
},
aid2 {
5,
12,
8,
12,
8,
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 298, 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 4
},
{
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 '00000371C07301804000000000000000000000000001600000003000
0000000000000001C000001D04104000000E00C11B0C331086C81000A4022262240082D0092000
A90988802804888828228099118420086880020888071080000E00000000000000000000000000
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 "3-tert-butyl-N-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiaz
ol-5-amine"
},
{
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 "3-tert-butyl-N-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiaz
ol-5-amine"
},
{
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 "3-tert-butyl-N-[(2,4-difluorophenyl)methyl]-
1,2,4-thiadiazol-5-amine"
},
{
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 "3-tert-butyl-N-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiaz
ol-5-amine"
},
{
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 "N-[[2,4-bis(fluoranyl)phenyl]methyl]-3-tert-butyl-1,2,4-th
iadiazol-5-amine"
},
{
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 "(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,4-difluorobenzyl)a
mine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H15F2N3S/c1-13(2,3)11-17-12(19-18-11)16-7-8-4-
5-9(14)6-10(8)15/h4-6H,7H2,1-3H3,(H,16,17,18)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CPFYVRHSBXYANQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "283.09547499"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H15F2N3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "283.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=NSC(=N1)NCC2=C(C=C(C=C2)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=NSC(=N1)NCC2=C(C=C(C=C2)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 "2021.05.07"
},
value fval { 66, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "283.09547499"
}
},
count {
heavy-atom 19,
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
}
}
}