PC-Compounds ::= {
{
id {
id cid 20146087
},
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
},
element {
s,
s,
o,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
16,
16
},
aid2 {
11,
13,
14,
15,
14,
5,
12,
14,
6,
7,
17,
8,
18,
19,
9,
20,
21,
10,
22,
23,
10,
24,
25,
26,
27,
13,
15,
28,
16,
29,
30,
31,
32,
33,
34,
35,
36,
37
},
order {
single,
single,
single,
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,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 13,
bottom 15,
below 28,
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
},
conformers {
{
x {
{ 40981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3403, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 39992, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 56807, 10, -4 },
{ 52057, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ 3433, 10, -3 },
{ 1067, 10, -3 },
{ -433, 10, -3 },
{ -433, 10, -3 },
{ -1433, 10, -3 },
{ -1933, 10, -3 },
{ -1933, 10, -3 },
{ -2933, 10, -3 },
{ -2933, 10, -3 },
{ -3433, 10, -3 },
{ 2567, 10, -3 },
{ 67, 10, -3 },
{ 3433, 10, -3 },
{ 67, 10, -3 },
{ 1567, 10, -3 },
{ 1067, 10, -3 },
{ -1123, 10, -3 },
{ -13504, 10, -4 },
{ -20407, 10, -4 },
{ -20407, 10, -4 },
{ -13504, 10, -4 },
{ -28253, 10, -4 },
{ -35156, 10, -4 },
{ -35156, 10, -4 },
{ -28253, 10, -4 },
{ -3908, 10, -3 },
{ -3908, 10, -3 },
{ 24065, 10, -4 },
{ 1746, 10, -4 },
{ -5156, 10, -4 },
{ 3221, 10, -3 },
{ 40436, 10, -4 },
{ 9844, 10, -4 },
{ 16746, 10, -4 },
{ 1067, 10, -3 },
{ 1687, 10, -3 },
{ 1067, 10, -3 }
},
style {
annotation {
wavy
},
aid1 {
11
},
aid2 {
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 241, 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 3
},
{
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 5
},
{
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 '00000371E07220006000000000000000000012000000000000003000
00000000000000000000001E04000000000828C540048200030000080800000010000000004000
100000000800000000022080000400000006008000011000000000000000000000000000000000
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 "S-(thiiran-2-ylmethyl) N-cyclohexyl-N-ethyl-carbamothioate"
},
{
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-cyclohexyl-N-ethylcarbamothioic acid
S-(2-thiiranylmethyl) ester"
},
{
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 "S-(thiiran-2-ylmethyl)
N-cyclohexyl-N-ethylcarbamothioate"
},
{
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 "S-(thiiran-2-ylmethyl) N-cyclohexyl-N-ethylcarbamothioate"
},
{
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 "S-(thiiran-2-ylmethyl) N-cyclohexyl-N-ethyl-carbamothioate"
},
{
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-cyclohexyl-N-ethyl-thiocarbamic acid
S-(thiiran-2-ylmethyl) ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H21NOS2/c1-2-13(10-6-4-3-5-7-10)12(14)16-9-11-
8-15-11/h10-11H,2-9H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PGYUHGMQDGIHFJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "259.10645664"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H21NOS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "259.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1CCCCC1)C(=O)SCC2CS2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1CCCCC1)C(=O)SCC2CS2"
},
{
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 { 709, 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 "259.10645664"
}
},
count {
heavy-atom 16,
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
}
}
}