PC-Compounds ::= {
{
id {
id cid 2932814
},
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
},
element {
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15
},
aid2 {
10,
11,
7,
9,
10,
8,
10,
14,
7,
11,
19,
8,
11,
20,
8,
16,
17,
12,
13,
18,
15,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31
},
order {
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
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 5,
bottom 8,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 6,
bottom 7,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 12,
bottom 13,
below 18,
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
},
conformers {
{
x {
{ 20084, 10, -4 },
{ 70771, 10, -4 },
{ 35962, 10, -4 },
{ 35962, 10, -4 },
{ 54935, 10, -4 },
{ 54935, 10, -4 },
{ 45472, 10, -4 },
{ 45472, 10, -4 },
{ 32872, 10, -4 },
{ 30084, 10, -4 },
{ 60771, 10, -4 },
{ 2309, 10, -3 },
{ 39563, 10, -4 },
{ 32872, 10, -4 },
{ 2, 10, 0 },
{ 4548, 10, -3 },
{ 4548, 10, -3 },
{ 38936, 10, -4 },
{ 56861, 10, -4 },
{ 56861, 10, -4 },
{ 1695, 10, -3 },
{ 22874, 10, -4 },
{ 4417, 10, -3 },
{ 43712, 10, -4 },
{ 34956, 10, -4 },
{ 26975, 10, -4 },
{ 30956, 10, -4 },
{ 38768, 10, -4 },
{ 25897, 10, -4 },
{ 18084, 10, -4 },
{ 14103, 10, -4 }
},
y {
{ -5795, 10, -4 },
{ -5795, 10, -4 },
{ 2295, 10, -4 },
{ -13885, 10, -4 },
{ 2252, 10, -4 },
{ -13842, 10, -4 },
{ -795, 10, -4 },
{ -10795, 10, -4 },
{ 11806, 10, -4 },
{ -5795, 10, -4 },
{ -5795, 10, -4 },
{ 13885, 10, -4 },
{ 19237, 10, -4 },
{ -23396, 10, -4 },
{ 23396, 10, -4 },
{ 5405, 10, -4 },
{ -16995, 10, -4 },
{ 10517, 10, -4 },
{ 8146, 10, -4 },
{ -19735, 10, -4 },
{ 13022, 10, -4 },
{ 7689, 10, -4 },
{ 15089, 10, -4 },
{ 23845, 10, -4 },
{ 23386, 10, -4 },
{ -2148, 10, -3 },
{ -29292, 10, -4 },
{ -25311, 10, -4 },
{ 25311, 10, -4 },
{ 29292, 10, -4 },
{ 2148, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
7,
8,
9
},
aid2 {
5,
4,
13
}
}
}
}
}
},
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 { 307, 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 2
},
{
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 2
},
{
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 '00000371E073B000000000000000000000000000000162C000000000
00000000160000000000001E00100000000828C10004030003C000000800000010000000000000
000000800800008040000000001400000817028000000000000000000000000000000000000000
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 "6-methyl-4-sec-butyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imi
dazole-2,5-dione"
},
{
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 "4-butan-2-yl-6-methyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]im
idazole-2,5-dione"
},
{
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 "4-butan-2-yl-6-methyl-1,3,3a,6a-tetrahydroim
idazo[4,5-d]imidazole-2,5-dione"
},
{
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 "4-butan-2-yl-6-methyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]im
idazole-2,5-dione"
},
{
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 "4-butan-2-yl-6-methyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]im
idazole-2,5-dione"
},
{
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 "6-methyl-4-sec-butyl-1,3,3a,6a-tetrahydroimidaz[4,5-d]imid
azole-2,5-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C9H16N4O2/c1-4-5(2)13-7-6(10-8(14)11-7)12(3)9(13)
15/h5-7H,4H2,1-3H3,(H2,10,11,14)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WDOSPSOAVFMXBH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 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 "212.12732577"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H16N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "212.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)N1C2C(NC(=O)N2)N(C1=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 "CCC(C)N1C2C(NC(=O)N2)N(C1=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 { 647, 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 "212.12732577"
}
},
count {
heavy-atom 15,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}