PC-Compounds ::= {
{
id {
id cid 71313072
},
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
},
element {
s,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 25,
value 2
},
{
aid 26,
value 2
},
{
aid 27,
value 2
}
}
},
bonds {
aid1 {
1,
1,
1,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
13,
13,
13
},
aid2 {
2,
7,
11,
5,
12,
12,
10,
12,
13,
24,
8,
9,
10,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
25,
26,
27
},
order {
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 7,
bottom 11,
below -1,
parity any,
type tetrahedral
},
planar {
left 5,
ltop -1,
lbottom 3,
right 10,
rtop 7,
rbottom 20,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 72331, 10, -4 },
{ 82331, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 777, 10, -2 },
{ 69231, 10, -4 },
{ 66962, 10, -4 },
{ 76962, 10, -4 },
{ 85431, 10, -4 },
{ 877, 10, -2 },
{ 68671, 10, -4 },
{ 91551, 10, -4 },
{ 100021, 10, -4 },
{ 97751, 10, -4 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 28469, 10, -4 }
},
y {
{ 31, 10, -2 },
{ 131, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -19, 10, -2 },
{ -69, 10, -2 },
{ -19, 10, -2 },
{ 676, 10, -3 },
{ -1056, 10, -3 },
{ -69, 10, -2 },
{ -19, 10, -2 },
{ -19, 10, -2 },
{ -19, 10, -2 },
{ 986, 10, -3 },
{ 1213, 10, -3 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ -1593, 10, -3 },
{ -746, 10, -3 },
{ -131, 10, -2 },
{ -7269, 10, -4 },
{ -5, 10, -1 },
{ 3469, 10, -4 },
{ -131, 10, -2 },
{ 12, 10, -2 },
{ -7269, 10, -4 },
{ 3469, 10, -4 }
},
style {
annotation {
wavy
},
aid1 {
1
},
aid2 {
11
}
}
}
}
}
},
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 { 238, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
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 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 "2021.10.14"
},
value binary '00000371C06330004000000000000000000000000000000000000000
00000000000000000000001E04140000000C00C14004820802D0000A2800102118404000000000
100000802800010000000000000000000002000000000000000000000000000000000000000000
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 "[(E)-(2-methyl-2-methylsulfinyl-propylidene)amino]
N-(trideuteriomethyl)carbamate"
},
{
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-(trideuteriomethyl)carbamic acid
[(E)-(2-methyl-2-methylsulfinylpropylidene)amino] ester"
},
{
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 "[(E)-(2-methyl-2-methylsulfinylpropylidene)amino]
N-(trideuteriomethyl)carbamate"
},
{
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 "[(E)-(2-methyl-2-methylsulfinylpropylidene)amino]
N-(trideuteriomethyl)carbamate"
},
{
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 "[(E)-(2-methyl-2-methylsulfinyl-propylidene)amino]
N-(trideuteriomethyl)carbamate"
},
{
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-(trideuteriomethyl)carbamic acid
[(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4
H3,(H,8,10)/b9-5+/i3D3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BXPMAGSOWXBZHS-UYUKVFNDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -2, 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 "209.09134372"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C7H14N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "209.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C=NOC(=O)NC)S(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2H]C([2H])([2H])NC(=O)O/N=C/C(C)(C)S(=O)C"
},
{
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 { 87, 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 "209.09134372"
}
},
count {
heavy-atom 13,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 3,
covalent-unit 1,
tautomers 2
}
}
}