PC-Compounds ::= {
{
id {
id cid 9578095
},
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
element {
s,
s,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
4,
4,
5,
5,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
24,
24,
24,
25,
25,
25
},
aid2 {
3,
12,
17,
16,
21,
8,
22,
9,
23,
22,
23,
15,
20,
22,
24,
46,
23,
25,
50,
13,
14,
15,
26,
27,
28,
29,
30,
31,
32,
18,
19,
20,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
47,
48,
49,
51,
52,
53
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 3,
top 12,
bottom 17,
below -1,
parity any,
type tetrahedral
},
planar {
left 8,
ltop -1,
lbottom 4,
right 15,
rtop 12,
rbottom 32,
parity same,
type planar
},
planar {
left 9,
ltop -1,
lbottom 5,
right 20,
rtop 16,
rbottom 42,
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,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 65991, 10, -4 },
{ 1403, 10, -3 },
{ 65991, 10, -4 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 52331, 10, -4 },
{ 62331, 10, -4 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 74651, 10, -4 },
{ 1769, 10, -3 },
{ 2769, 10, -3 },
{ 3135, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 57331, 10, -4 },
{ 5369, 10, -4 },
{ 74651, 10, -4 },
{ 577, 10, -2 },
{ 49231, 10, -4 },
{ 46962, 10, -4 },
{ 56962, 10, -4 },
{ 65431, 10, -4 },
{ 677, 10, -2 },
{ 48671, 10, -4 },
{ 71551, 10, -4 },
{ 80021, 10, -4 },
{ 77751, 10, -4 },
{ 23059, 10, -4 },
{ 1459, 10, -3 },
{ 1232, 10, -3 },
{ 2232, 10, -3 },
{ 3079, 10, -3 },
{ 33059, 10, -4 },
{ 3135, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 1403, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 65991, 10, -4 },
{ 71551, 10, -4 },
{ 80021, 10, -4 },
{ 77751, 10, -4 }
},
y {
{ 1903, 10, -3 },
{ 58059, 10, -4 },
{ 2903, 10, -3 },
{ 903, 10, -3 },
{ 68059, 10, -4 },
{ 2403, 10, -3 },
{ 53059, 10, -4 },
{ 1403, 10, -3 },
{ 63059, 10, -4 },
{ 903, 10, -3 },
{ 68059, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 903, 10, -3 },
{ 63059, 10, -4 },
{ 1403, 10, -3 },
{ 7172, 10, -3 },
{ 54399, 10, -4 },
{ 68059, 10, -4 },
{ 63059, 10, -4 },
{ 1403, 10, -3 },
{ 63059, 10, -4 },
{ 1403, 10, -3 },
{ 63059, 10, -4 },
{ 2579, 10, -3 },
{ 28059, 10, -4 },
{ 1959, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 283, 10, -3 },
{ 866, 10, -3 },
{ 1093, 10, -3 },
{ 19399, 10, -4 },
{ 7482, 10, -3 },
{ 77089, 10, -4 },
{ 6862, 10, -3 },
{ 51299, 10, -4 },
{ 4903, 10, -3 },
{ 57499, 10, -4 },
{ 74259, 10, -4 },
{ 68429, 10, -4 },
{ 66159, 10, -4 },
{ 5769, 10, -3 },
{ 283, 10, -3 },
{ 19399, 10, -4 },
{ 1713, 10, -3 },
{ 866, 10, -3 },
{ 74259, 10, -4 },
{ 5769, 10, -3 },
{ 59959, 10, -4 },
{ 68429, 10, -4 }
},
style {
annotation {
wavy
},
aid1 {
1
},
aid2 {
17
}
}
}
}
}
},
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 { 418, 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 9
},
{
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 2
},
{
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 8
},
{
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 '00000371E073B8006000000000000000000000000000000000000000
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-methylsulfanyl-propylidene)amino]
N-methylcarbamate;[(E)-(2-methyl-2-methylsulfinyl-propylidene)amino]
N-methylcarbamate"
},
{
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-methylcarbamic acid
[(E)-(2-methyl-2-methylsulfinylpropylidene)amino] ester;N-methylcarbamic acid
[(E)-[2-methyl-2-(methylthio)propylidene]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-methylsulfanylpropylidene)amino]
N-methylcarbamate;[(E)-(2-methyl-2-methylsulfinylpropylidene)am
ino] N-methylcarbamate"
},
{
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-methylsulfanylpropylidene)amino]
N-methylcarbamate;[(E)-(2-methyl-2-methylsulfinylpropylidene)amino]
N-methylcarbamate"
},
{
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-methylsulfanyl-propylidene)amino]
N-methylcarbamate;[(E)-(2-methyl-2-methylsulfinyl-propylidene)amino]
N-methylcarbamate"
},
{
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-methylcarbamic acid
[(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] ester;N-methylcarbamic
acid [(E)-[2-methyl-2-(methylthio)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.C7H14N2O2S/c1-7(2,13(4)11)5-9-12-6(10)
8-3;1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10);5H,1-4H3,(H,8,10)/b2*9-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RTFRCMXJZBFHDJ-UAIRNENDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.15011235"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H28N4O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.5"
},
{
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)SC.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 "CC(C)(/C=N/OC(=O)NC)SC.CC(C)(/C=N/OC(=O)NC)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 { 163, 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 "396.15011235"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 4
}
}
}