PC-Compounds ::= {
{
id {
id cid 1828813
},
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,
39
},
element {
s,
s,
o,
o,
n,
n,
n,
n,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24
},
aid2 {
17,
23,
18,
24,
15,
16,
7,
8,
11,
14,
15,
16,
14,
9,
14,
11,
12,
25,
26,
27,
28,
13,
29,
30,
31,
32,
33,
17,
18,
19,
20,
21,
34,
22,
35,
23,
36,
24,
37,
38,
39
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
35,
36,
37,
38,
39
},
conformers {
{
x {
{ 46119, 10, -4 },
{ 21045, 10, -4 },
{ 58852, 10, -4 },
{ 29016, 10, -4 },
{ 55717, 10, -4 },
{ 44839, 10, -4 },
{ 47627, 10, -4 },
{ 63807, 10, -4 },
{ 60717, 10, -4 },
{ 64378, 10, -4 },
{ 55717, 10, -4 },
{ 64378, 10, -4 },
{ 73038, 10, -4 },
{ 50717, 10, -4 },
{ 48907, 10, -4 },
{ 34894, 10, -4 },
{ 43029, 10, -4 },
{ 30827, 10, -4 },
{ 33029, 10, -4 },
{ 35827, 10, -4 },
{ 29939, 10, -4 },
{ 29136, 10, -4 },
{ 38029, 10, -4 },
{ 2, 10, 0 },
{ 70483, 10, -4 },
{ 66498, 10, -4 },
{ 49611, 10, -4 },
{ 53597, 10, -4 },
{ 58272, 10, -4 },
{ 62257, 10, -4 },
{ 69938, 10, -4 },
{ 78407, 10, -4 },
{ 76138, 10, -4 },
{ 29385, 10, -4 },
{ 41993, 10, -4 },
{ 24042, 10, -4 },
{ 30424, 10, -4 },
{ 38029, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 37168, 10, -4 },
{ -1828, 10, -4 },
{ 20613, 10, -4 },
{ 17477, 10, -4 },
{ -13046, 10, -4 },
{ 10432, 10, -4 },
{ -7168, 10, -4 },
{ -7168, 10, -4 },
{ 2342, 10, -4 },
{ -28046, 10, -4 },
{ -23046, 10, -4 },
{ -38046, 10, -4 },
{ -43046, 10, -4 },
{ 2342, 10, -4 },
{ 19568, 10, -4 },
{ 9387, 10, -4 },
{ 27658, 10, -4 },
{ 252, 10, -4 },
{ 27658, 10, -4 },
{ -8409, 10, -4 },
{ 37168, 10, -4 },
{ -1584, 10, -3 },
{ 43046, 10, -4 },
{ -11773, 10, -4 },
{ -29123, 10, -4 },
{ -2222, 10, -3 },
{ -2197, 10, -3 },
{ -28872, 10, -4 },
{ -3697, 10, -3 },
{ -43872, 10, -4 },
{ -48416, 10, -4 },
{ -46146, 10, -4 },
{ -37677, 10, -4 },
{ 22642, 10, -4 },
{ -9057, 10, -4 },
{ 39084, 10, -4 },
{ -21905, 10, -4 },
{ 49246, 10, -4 },
{ -14873, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
5,
5,
7,
8,
9,
17,
18,
19,
20,
21,
22
},
aid2 {
17,
23,
18,
24,
7,
8,
14,
9,
14,
19,
20,
21,
22,
23,
24
}
}
}
}
}
},
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 { 439, 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 7
},
{
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 6
},
{
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 '00000371C073B0006000000000000000000000000001624480000000
0000000000000001F800001E04080000000800C5D004B31187000008AE00215230009300822488
105D88190004C8882032A09D11840108608522A889861800000000000000000000000000000000
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-(2-butyltetrazol-5-yl)-N-(thiophene-2-carbonyl)thiophene
-2-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-(2-butyl-5-tetrazolyl)-N-[oxo(thiophen-2-yl)methyl]-2-th
iophenecarboxamide"
},
{
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-(2-butyltetrazol-5-yl)-N-(thiophene-2-carb
onyl)thiophene-2-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-(2-butyltetrazol-5-yl)-N-(thiophene-2-carbonyl)thiophene
-2-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-(2-butyl-1,2,3,4-tetrazol-5-yl)-N-thiophen-2-ylcarbonyl-
thiophene-2-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-(2-butyltetrazol-5-yl)-N-(2-thenoyl)thiophene-2-carboxam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H15N5O2S2/c1-2-3-8-19-17-15(16-18-19)20(13(21)
11-6-4-9-23-11)14(22)12-7-5-10-24-12/h4-7,9-10H,2-3,8H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KGSRYOUTAFUTIJ-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 { 41, 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 "361.06671709"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H15N5O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "361.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCN1N=C(N=N1)N(C(=O)C2=CC=CS2)C(=O)C3=CC=CS3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCN1N=C(N=N1)N(C(=O)C2=CC=CS2)C(=O)C3=CC=CS3"
},
{
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 { 138, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "361.06671709"
}
},
count {
heavy-atom 24,
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
}
}
}