PC-Compounds ::= {
{
id {
id cid 645982
},
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,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
6,
6,
7,
7,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
21
},
aid2 {
8,
11,
9,
8,
9,
13,
5,
8,
11,
18,
19,
20,
21,
10,
14,
15,
12,
16,
17,
22,
23,
24,
18,
25,
19,
26,
20,
27,
21,
28,
29,
30,
31,
32
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 40421, 10, -4 },
{ 51646, 10, -4 },
{ 37634, 10, -4 },
{ 53511, 10, -4 },
{ 56602, 10, -4 },
{ 24067, 10, -4 },
{ 48511, 10, -4 },
{ 43511, 10, -4 },
{ 41701, 10, -4 },
{ 35823, 10, -4 },
{ 48511, 10, -4 },
{ 48511, 10, -4 },
{ 27688, 10, -4 },
{ 3989, 10, -3 },
{ 25878, 10, -4 },
{ 39851, 10, -4 },
{ 57172, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 39851, 10, -4 },
{ 57172, 10, -4 },
{ 2704, 10, -3 },
{ 21522, 10, -4 },
{ 28336, 10, -4 },
{ 46056, 10, -4 },
{ 23356, 10, -4 },
{ 34482, 10, -4 },
{ 62541, 10, -4 },
{ 36534, 10, -4 },
{ 13834, 10, -4 },
{ 34482, 10, -4 },
{ 62541, 10, -4 }
},
y {
{ -8087, 10, -4 },
{ 19694, 10, -4 },
{ 9514, 10, -4 },
{ 1424, 10, -4 },
{ -8087, 10, -4 },
{ 4292, 10, -3 },
{ -43965, 10, -4 },
{ 1424, 10, -4 },
{ 18649, 10, -4 },
{ 26739, 10, -4 },
{ -13965, 10, -4 },
{ -23965, 10, -4 },
{ 8468, 10, -4 },
{ 35875, 10, -4 },
{ 25694, 10, -4 },
{ -28965, 10, -4 },
{ -28965, 10, -4 },
{ 43965, 10, -4 },
{ 33784, 10, -4 },
{ -38965, 10, -4 },
{ -38965, 10, -4 },
{ 14634, 10, -4 },
{ 782, 10, -3 },
{ 2302, 10, -4 },
{ 36523, 10, -4 },
{ 2003, 10, -3 },
{ -25865, 10, -4 },
{ -25865, 10, -4 },
{ 49629, 10, -4 },
{ 33136, 10, -4 },
{ -42065, 10, -4 },
{ -42065, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
6,
6,
7,
7,
10,
10,
12,
12,
14,
15,
16,
17
},
aid2 {
8,
11,
5,
8,
11,
18,
19,
20,
21,
14,
15,
16,
17,
18,
19,
20,
21
}
}
}
}
}
},
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 { 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 "2021.10.14"
},
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 "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371C073A0004000000000000000000000000001600000002C58
0000000000000001F800001E04080000000C00C1DA043F9093081008AE02317774009280A27502
381DD8213864D88820F2E09D91842108608B02C8C9861400000A00000000000000000000000000
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 "N-methyl-N-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]pyridine-4
-carboxamide"
},
{
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 "N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-4-pyridi
necarboxamide"
},
{
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 "N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-
2-yl)pyridine-4-carboxamide"
},
{
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 "N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-
4-carboxamide"
},
{
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 "N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-
4-carboxamide"
},
{
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 "N-methyl-N-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]isonicotin
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H11N5OS/c1-19(13(20)11-4-8-16-9-5-11)14-18-17-
12(21-14)10-2-6-15-7-3-10/h2-9H,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XBYYLXMYCPVALY-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 { 12, 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 "297.06843116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H11N5OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "297.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=NN=C(S1)C2=CC=NC=C2)C(=O)C3=CC=NC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=NN=C(S1)C2=CC=NC=C2)C(=O)C3=CC=NC=C3"
},
{
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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "297.06843116"
}
},
count {
heavy-atom 21,
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
}
}
}