PC-Compounds ::= {
{
id {
id cid 38884
},
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
},
element {
s,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
15,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
2,
3,
4,
7,
14,
13,
16,
14,
16,
19,
20,
16,
18,
34,
10,
11,
22,
23,
12,
24,
25,
13,
14,
15,
26,
27,
17,
28,
29,
30,
31,
32,
33,
21,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
order {
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
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
},
conformers {
{
x {
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 64641, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 73301, 10, -4 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 81962, 10, -4 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 36106, 10, -4 },
{ 3212, 10, -3 },
{ 15234, 10, -4 },
{ 19219, 10, -4 },
{ 2754, 10, -3 },
{ 2134, 10, -3 },
{ 1514, 10, -3 },
{ 5352, 10, -3 },
{ 4732, 10, -3 },
{ 4112, 10, -3 },
{ 64641, 10, -4 },
{ 77287, 10, -4 },
{ 69316, 10, -4 },
{ 1824, 10, -3 },
{ 1597, 10, -3 },
{ 2444, 10, -3 },
{ 3556, 10, -3 },
{ 4403, 10, -3 },
{ 4176, 10, -3 },
{ 78862, 10, -4 },
{ 87331, 10, -4 },
{ 85062, 10, -4 }
},
y {
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -3, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -1, 10, 0 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ -162, 10, -2 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ -29631, 10, -4 },
{ -381, 10, -2 },
{ -40369, 10, -4 },
{ -40369, 10, -4 },
{ -381, 10, -2 },
{ -29631, 10, -4 },
{ -15369, 10, -4 },
{ -131, 10, -2 },
{ -4631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
11,
11
},
aid2 {
13,
16,
14,
16,
13,
14
}
}
}
}
}
},
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 { 397, 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 7
},
{
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 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 '00000371E073B0004000000000000000000000000000000000002C00
00000000000000018000001E00104000000C08C19E04039496C81000A003046064308080292120
A00118A03C4C18802E0240D8C28414086E901A48482390C0000E00000000000000000000000000
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 "[5-butyl-2-(ethylamino)-6-methyl-pyrimidin-4-yl]
N,N-dimethylsulfamate"
},
{
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,N-dimethylsulfamic acid
[5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl] 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 "[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl]
N,N-dimethylsulfamate"
},
{
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 "[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl]
N,N-dimethylsulfamate"
},
{
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 "[5-butyl-2-(ethylamino)-6-methyl-pyrimidin-4-yl]
N,N-dimethylsulfamate"
},
{
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,N-dimethylsulfamic acid
[5-butyl-2-(ethylamino)-6-methyl-pyrimidin-4-yl] 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/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(1
1)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DSKJPMWIHSOYEA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "316.15691181"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H24N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "316.42"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)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 { 928, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "316.15691181"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}