PC-Compounds ::= {
{
id {
id cid 24818215
},
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,
40
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
17
},
aid2 {
16,
18,
15,
9,
15,
33,
18,
19,
6,
18,
19,
38,
19,
39,
40,
9,
10,
14,
20,
11,
21,
12,
22,
23,
13,
24,
25,
13,
26,
27,
28,
29,
30,
31,
32,
16,
17,
34,
35,
36,
37
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 14,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 8,
bottom 11,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 15,
bottom 17,
below 34,
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,
35,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 46551, 10, -4 },
{ 62731, 10, -4 },
{ 59641, 10, -4 },
{ 43763, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 49641, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 63285, 10, -4 },
{ 46285, 10, -4 },
{ 37597, 10, -4 }
},
y {
{ 5429, 10, -4 },
{ -14571, 10, -4 },
{ -14571, 10, -4 },
{ 21307, 10, -4 },
{ 21307, 10, -4 },
{ 30817, 10, -4 },
{ 38907, 10, -4 },
{ -29571, 10, -4 },
{ -24571, 10, -4 },
{ -39571, 10, -4 },
{ -29571, 10, -4 },
{ -44571, 10, -4 },
{ -39571, 10, -4 },
{ -24571, 10, -4 },
{ -9571, 10, -4 },
{ 429, 10, -4 },
{ 5429, 10, -4 },
{ 15429, 10, -4 },
{ 30817, 10, -4 },
{ -23371, 10, -4 },
{ -21471, 10, -4 },
{ -38495, 10, -4 },
{ -45397, 10, -4 },
{ -30648, 10, -4 },
{ -23745, 10, -4 },
{ -49321, 10, -4 },
{ -49321, 10, -4 },
{ -45397, 10, -4 },
{ -38495, 10, -4 },
{ -19202, 10, -4 },
{ -21471, 10, -4 },
{ -29941, 10, -4 },
{ -11471, 10, -4 },
{ 6629, 10, -4 },
{ 10798, 10, -4 },
{ 8529, 10, -4 },
{ 59, 10, -4 },
{ 35833, 10, -4 },
{ 44571, 10, -4 },
{ 38259, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy
},
aid1 {
4,
4,
5,
5,
6,
8,
9,
16
},
aid2 {
18,
19,
6,
18,
19,
14,
3,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 317, 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 5
},
{
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 '00000371E073A0004000000000000000000000000001600000003000
00000000000000018000001E04180000000D28C5C004831006EB10082A000110340010500BC000
900520810800008008020080000400001016008000011080000E00000000000000000000000000
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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyc
lohexyl)propanamide"
},
{
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-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-methylcyclohe
xyl)propanamide"
},
{
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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide"
},
{
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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyc
lohexyl)propanamide"
},
{
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-[(5-azanyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcy
clohexyl)propanamide"
},
{
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-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-methylcyclohe
xyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H21N5OS/c1-7-5-3-4-6-9(7)14-10(18)8(2)19-12-15
-11(13)16-17-12/h7-9H,3-6H2,1-2H3,(H,14,18)(H3,13,15,16,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JPDHCTUFFMUKMK-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 { 25, 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 "283.14668148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H21N5OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "283.40"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCCCC1NC(=O)C(C)SC2=NNC(=N2)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCCCC1NC(=O)C(C)SC2=NNC(=N2)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 { 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 "283.14668148"
}
},
count {
heavy-atom 19,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}