PC-Compounds ::= {
{
id {
id cid 645183
},
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,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
14,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20
},
aid2 {
13,
15,
10,
11,
12,
12,
13,
14,
6,
13,
15,
18,
20,
9,
10,
12,
21,
11,
22,
23,
24,
25,
26,
27,
28,
29,
30,
16,
17,
18,
19,
31,
32,
20,
33,
34
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 12,
below 21,
parity any,
type tetrahedral
}
},
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 {
{ 3675, 10, -3 },
{ 46349, 10, -4 },
{ 25526, 10, -4 },
{ 39538, 10, -4 },
{ 2366, 10, -3 },
{ 2057, 10, -3 },
{ 3732, 10, -3 },
{ 41349, 10, -4 },
{ 51349, 10, -4 },
{ 38258, 10, -4 },
{ 54439, 10, -4 },
{ 35471, 10, -4 },
{ 3366, 10, -3 },
{ 49483, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 35225, 10, -4 },
{ 507, 10, -2 },
{ 57413, 10, -4 },
{ 35158, 10, -4 },
{ 32594, 10, -4 },
{ 60103, 10, -4 },
{ 57539, 10, -4 },
{ 48835, 10, -4 },
{ 55649, 10, -4 },
{ 50131, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ -7168, 10, -4 },
{ 43046, 10, -4 },
{ 20613, 10, -4 },
{ 10432, 10, -4 },
{ 2342, 10, -4 },
{ -7168, 10, -4 },
{ -38046, 10, -4 },
{ 27658, 10, -4 },
{ 27658, 10, -4 },
{ 37168, 10, -4 },
{ 37168, 10, -4 },
{ 19568, 10, -4 },
{ 2342, 10, -4 },
{ 9387, 10, -4 },
{ -13046, 10, -4 },
{ -23046, 10, -4 },
{ -28046, 10, -4 },
{ -28046, 10, -4 },
{ -38046, 10, -4 },
{ -43046, 10, -4 },
{ 28628, 10, -4 },
{ 21492, 10, -4 },
{ 26369, 10, -4 },
{ 42538, 10, -4 },
{ 34647, 10, -4 },
{ 34647, 10, -4 },
{ 42538, 10, -4 },
{ 3221, 10, -4 },
{ 8739, 10, -4 },
{ 15553, 10, -4 },
{ -24946, 10, -4 },
{ -24946, 10, -4 },
{ -41146, 10, -4 },
{ -49246, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
7,
7,
8,
16,
16,
17,
19
},
aid2 {
13,
15,
6,
13,
15,
18,
20,
12,
17,
18,
19,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 357, 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 0
},
{
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 '00000371C073B0004000000000000000000000000001624000002C00
0000000000000001E000001E04080000000D00E1DA063F9093081408AE02317774009280A27102
381DD8213864988820F6E0D99186200866AB02C8C8063200000C00000000000000000000000000
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-methyl-N-[5-(3-pyridyl)-1,3,4-thiadiazol-2-yl]tetrahydro
furan-3-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-methyl-N-[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-oxola
necarboxamide"
},
{
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-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-
2-yl)oxolane-3-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-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)oxolane-3
-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-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)oxolane-3
-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-methyl-N-[5-(3-pyridyl)-1,3,4-thiadiazol-2-yl]tetrahydro
furan-3-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/C13H14N4O2S/c1-17(12(18)10-4-6-19-8-10)13-16-15-1
1(20-13)9-3-2-5-14-7-9/h2-3,5,7,10H,4,6,8H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PHWXGQWOGSTQRY-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 { 6, 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 "290.08374688"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H14N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "290.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3CCOC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3CCOC3"
},
{
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 { 964, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "290.08374688"
}
},
count {
heavy-atom 20,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}