PC-Compounds ::= {
{
id {
id cid 56642828
},
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
},
element {
s,
f,
f,
f,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
6,
7,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
16,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
12,
13,
14,
14,
14,
15,
11,
13,
8,
15,
26,
18,
17,
22,
18,
31,
32,
12,
14,
15,
16,
23,
24,
25,
18,
19,
20,
27,
21,
28,
22,
29,
30
},
order {
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 7,
right 18,
rtop 17,
rbottom 10,
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
},
conformers {
{
x {
{ 55202, 10, -4 },
{ 2, 10, 0 },
{ 2642, 10, -3 },
{ 32601, 10, -4 },
{ 38451, 10, -4 },
{ 42111, 10, -4 },
{ 55772, 10, -4 },
{ 55772, 10, -4 },
{ 73092, 10, -4 },
{ 73092, 10, -4 },
{ 39021, 10, -4 },
{ 47111, 10, -4 },
{ 52111, 10, -4 },
{ 29511, 10, -4 },
{ 47111, 10, -4 },
{ 57989, 10, -4 },
{ 64432, 10, -4 },
{ 64432, 10, -4 },
{ 55772, 10, -4 },
{ 55772, 10, -4 },
{ 64432, 10, -4 },
{ 73092, 10, -4 },
{ 52973, 10, -4 },
{ 61633, 10, -4 },
{ 63005, 10, -4 },
{ 61141, 10, -4 },
{ 50402, 10, -4 },
{ 50402, 10, -4 },
{ 64432, 10, -4 },
{ 78461, 10, -4 },
{ 73092, 10, -4 },
{ 78461, 10, -4 }
},
y {
{ -24139, 10, -4 },
{ -17958, 10, -4 },
{ -30559, 10, -4 },
{ -11538, 10, -4 },
{ -3261, 10, -4 },
{ -33649, 10, -4 },
{ -3261, 10, -4 },
{ 6739, 10, -4 },
{ 26739, 10, -4 },
{ 6739, 10, -4 },
{ -24139, 10, -4 },
{ -18261, 10, -4 },
{ -33649, 10, -4 },
{ -21048, 10, -4 },
{ -8261, 10, -4 },
{ -41739, 10, -4 },
{ 21739, 10, -4 },
{ 11739, 10, -4 },
{ 26739, 10, -4 },
{ 36739, 10, -4 },
{ 41739, 10, -4 },
{ 36739, 10, -4 },
{ -45384, 10, -4 },
{ -46755, 10, -4 },
{ -38095, 10, -4 },
{ -6361, 10, -4 },
{ 23639, 10, -4 },
{ 39839, 10, -4 },
{ 47939, 10, -4 },
{ 39839, 10, -4 },
{ 539, 10, -4 },
{ 9839, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
9,
9,
11,
17,
19,
20,
21
},
aid2 {
12,
13,
11,
13,
17,
22,
12,
19,
20,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 445, 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 8
},
{
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 2
},
{
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 3
},
{
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 '00000371C073A1804000000000000000000000000001600000002C00
0000000000000001E000001F04180000000808C1D6143F81926A1008AC013777740092F0A0750A
381AD8353864D80860FAE0D191942188608800E8C9471000000000000000000000000000000000
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 "N-[(Z)-[amino(2-pyridyl)methylene]amino]-2-methyl-4-(trifl
uoromethyl)thiazole-5-carboxamide"
},
{
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 "N-[(Z)-[amino(2-pyridinyl)methylidene]amino]-2-methyl-4-(t
rifluoromethyl)-5-thiazolecarboxamide"
},
{
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 "N-[(Z)-[amino(pyridin-2-yl)methylidene]amino
]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide"
},
{
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 "N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(
trifluoromethyl)-1,3-thiazole-5-carboxamide"
},
{
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-[(Z)-[azanyl(pyridin-2-yl)methylidene]amino]-2-methyl-4-
(trifluoromethyl)-1,3-thiazole-5-carboxamide"
},
{
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 "N-[(Z)-[amino(2-pyridyl)methylene]amino]-2-methyl-4-(trifl
uoromethyl)thiazole-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H10F3N5OS/c1-6-18-9(12(13,14)15)8(22-6)11(21)2
0-19-10(16)7-4-2-3-5-17-7/h2-5H,1H3,(H2,16,19)(H,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XACRVKFXGBOELJ-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 { 22, 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 "329.05581562"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H10F3N5OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "329.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC(=C(S1)C(=O)NN=C(C2=CC=CC=N2)N)C(F)(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 "CC1=NC(=C(S1)C(=O)N/N=C(/C2=CC=CC=N2)\N)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 "2021.05.07"
},
value fval { 122, 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 "329.05581562"
}
},
count {
heavy-atom 22,
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
}
}
}