PC-Compounds ::= {
{
id {
id cid 23615254
},
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
},
element {
s,
p,
o,
o,
o,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
4,
5,
6,
7,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
17,
17,
17
},
aid2 {
11,
15,
5,
6,
7,
8,
9,
16,
16,
32,
33,
34,
14,
16,
17,
28,
12,
13,
14,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
29,
30,
31
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop -1,
lbottom 3,
right 14,
rtop 11,
rbottom 24,
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
},
conformers {
{
x {
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 3501, 10, -3 },
{ 4501, 10, -3 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 2269, 10, -3 },
{ 1769, 10, -3 },
{ 2769, 10, -3 },
{ 3135, 10, -3 },
{ 5369, 10, -4 },
{ 57331, 10, -4 },
{ 74651, 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 },
{ 65991, 10, -4 },
{ 71551, 10, -4 },
{ 80021, 10, -4 },
{ 77751, 10, -4 },
{ 5404, 10, -3 },
{ 25981, 10, -4 },
{ 3811, 10, -3 }
},
y {
{ 903, 10, -3 },
{ 5672, 10, -3 },
{ 1903, 10, -3 },
{ 403, 10, -3 },
{ 6172, 10, -3 },
{ 5172, 10, -3 },
{ 6538, 10, -3 },
{ 48059, 10, -4 },
{ 1403, 10, -3 },
{ 1903, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1903, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2579, 10, -3 },
{ 28059, 10, -4 },
{ 1959, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 2523, 10, -3 },
{ 19399, 10, -4 },
{ 1713, 10, -3 },
{ 866, 10, -3 },
{ 2523, 10, -3 },
{ 866, 10, -3 },
{ 1093, 10, -3 },
{ 19399, 10, -4 },
{ 5862, 10, -3 },
{ 5482, 10, -3 },
{ 70749, 10, -4 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 23, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E06338024000000000000000000000000000000000000000
00000000000000000000001E04140820000C00C14004820802D000182840102118800000000000
100000802800010000000000000000000002000000000000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(E)-(2-methyl-2-methylsulfanyl-propylidene)amino]
N-methylcarbamate;phosphoric acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methylcarbamic acid
[(E)-[2-methyl-2-(methylthio)propylidene]amino] ester;phosphoric acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(E)-(2-methyl-2-methylsulfanylpropylidene)amino]
N-methylcarbamate;phosphoric acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(E)-(2-methyl-2-methylsulfanylpropylidene)amino]
N-methylcarbamate;phosphoric acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(E)-(2-methyl-2-methylsulfanyl-propylidene)amino]
N-methylcarbamate;phosphoric acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methylcarbamic acid
[(E)-[2-methyl-2-(methylthio)propylidene]amino] ester;phosphoric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C7H14N2O2S.H3O4P/c1-7(2,12-4)5-9-11-6(10)8-3;1-5(
2,3)4/h5H,1-4H3,(H,8,10);(H3,1,2,3,4)/b9-5+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZFPSHGLLEQGAAM-SZKNIZGXSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "288.05449444"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C7H17N2O6PS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "288.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C=NOC(=O)NC)SC.OP(=O)(O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(/C=N/OC(=O)NC)SC.OP(=O)(O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 154, 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 "288.05449444"
}
},
count {
heavy-atom 17,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}