PC-Compounds ::= {
{
id {
id cid 54691636
},
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
},
element {
s,
s,
f,
f,
f,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
14,
14,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
23,
23,
24,
24,
26,
26,
27
},
aid2 {
13,
15,
15,
19,
25,
25,
25,
16,
38,
21,
22,
12,
21,
29,
17,
22,
33,
28,
13,
14,
16,
15,
28,
20,
18,
23,
24,
25,
22,
30,
31,
21,
32,
26,
34,
27,
35,
27,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
triple,
double,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 109939, 10, -4 },
{ 96279, 10, -4 },
{ 92619, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 3732, 10, -3 },
{ 91279, 10, -4 },
{ 61656, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 101279, 10, -4 },
{ 106279, 10, -4 },
{ 76279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 86279, 10, -4 },
{ 106279, 10, -4 },
{ 116279, 10, -4 },
{ 101279, 10, -4 },
{ 116279, 10, -4 },
{ 121279, 10, -4 },
{ 5855, 10, -3 },
{ 3732, 10, -3 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 23291, 10, -4 },
{ 88179, 10, -4 },
{ 103179, 10, -4 },
{ 119379, 10, -4 },
{ 119379, 10, -4 },
{ 127479, 10, -4 },
{ 31951, 10, -4 }
},
y {
{ 74, 10, -4 },
{ 8122, 10, -4 },
{ -31519, 10, -4 },
{ -3518, 10, -3 },
{ -21519, 10, -4 },
{ -11878, 10, -4 },
{ 18122, 10, -4 },
{ 8122, 10, -4 },
{ 18122, 10, -4 },
{ -9199, 10, -4 },
{ 3518, 10, -3 },
{ 13122, 10, -4 },
{ 3122, 10, -4 },
{ 16169, 10, -4 },
{ 8122, 10, -4 },
{ -1878, 10, -4 },
{ -9199, 10, -4 },
{ -17859, 10, -4 },
{ -538, 10, -4 },
{ 3122, 10, -4 },
{ 13122, 10, -4 },
{ -538, 10, -4 },
{ -538, 10, -4 },
{ -17859, 10, -4 },
{ -26519, 10, -4 },
{ -538, 10, -4 },
{ -9199, 10, -4 },
{ 25674, 10, -4 },
{ 24322, 10, -4 },
{ -2659, 10, -4 },
{ -6644, 10, -4 },
{ 22, 10, -4 },
{ -14568, 10, -4 },
{ 4831, 10, -4 },
{ -23228, 10, -4 },
{ 4831, 10, -4 },
{ -9199, 10, -4 },
{ -14978, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
12,
12,
13,
14,
16,
17,
17,
18,
20,
23,
24,
26
},
aid2 {
13,
15,
12,
21,
13,
14,
16,
15,
20,
18,
23,
24,
21,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 721, 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 9
},
{
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 3
},
{
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 '00000371C07B31806000000000000000000000000001200000003040
0000000000004001C000001F04100800000C0C85D810B0C182C002089C0625525000A30180212A
10088814006CC808A622E0919184700C66D401E8D90F9080000E00000000000200000000000000
040000000000000000'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 "2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)s
ulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide"
},
{
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 "2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)t
hio]-N-[2-(trifluoromethyl)phenyl]acetamide"
},
{
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 "2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin
-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide"
},
{
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 "2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)s
ulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide"
},
{
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 "2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyr
idin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide"
},
{
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 "2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)
thio]-N-[2-(trifluoromethyl)phenyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H10F3N3O3S2/c18-17(19,20)9-3-1-2-4-10(9)22-13(
26)7-27-16-8(6-21)14-15(28-16)11(24)5-12(25)23-14/h1-5H,7H2,(H,22,26)(H2,23,24
,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GDSGMLDIIABIBD-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 { 28, 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 "425.01156802"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H10F3N3O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)
C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)
C#N"
},
{
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 { 156, 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 "425.01156802"
}
},
count {
heavy-atom 28,
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
}
}
}