PC-Compounds ::= {
{
id {
id cid 18283
},
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
},
element {
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
14,
14,
16,
16,
16
},
aid2 {
7,
8,
11,
28,
13,
15,
7,
12,
13,
13,
15,
24,
9,
17,
10,
11,
18,
10,
19,
20,
21,
22,
14,
23,
15,
16,
25,
26,
27
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 5,
bottom 9,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 10,
bottom 11,
below 18,
parity clockwise,
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
},
conformers {
{
x {
{ 45411, 10, -4 },
{ 44131, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 4232, 10, -3 },
{ 2923, 10, -3 },
{ 3232, 10, -3 },
{ 48198, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 42845, 10, -4 },
{ 48444, 10, -4 },
{ 23334, 10, -4 },
{ 28676, 10, -4 },
{ 53338, 10, -4 },
{ 52505, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 47775, 10, -4 }
},
y {
{ -7063, 10, -4 },
{ -33799, 10, -4 },
{ 8815, 10, -4 },
{ 38815, 10, -4 },
{ 8815, 10, -4 },
{ 23815, 10, -4 },
{ -1185, 10, -4 },
{ -16573, 10, -4 },
{ -7063, 10, -4 },
{ -16573, 10, -4 },
{ -24664, 10, -4 },
{ 13815, 10, -4 },
{ 13815, 10, -4 },
{ 23815, 10, -4 },
{ 28815, 10, -4 },
{ 28815, 10, -4 },
{ 163, 10, -3 },
{ -15603, 10, -4 },
{ -5147, 10, -4 },
{ -21589, 10, -4 },
{ -28131, 10, -4 },
{ -20204, 10, -4 },
{ 10715, 10, -4 },
{ 26915, 10, -4 },
{ 34184, 10, -4 },
{ 31915, 10, -4 },
{ 23446, 10, -4 },
{ -38815, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
8,
12,
14
},
aid2 {
12,
13,
13,
15,
5,
11,
14,
15
}
}
}
}
}
},
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 { 388, 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 4
},
{
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 '00000371C07338000000000000000000000000000001000000002000
00000000000000000000001E00100800000C14E18006030003C006008802215650008000002000
000808010800488114000021000E50000847220B20C20000000000000000000000000000000000
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 "1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-meth
yl-pyrimidine-2,4-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 "1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-meth
ylpyrimidine-2,4-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 "1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofura
n-2-yl]-5-methylpyrimidine-2,4-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 "1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-meth
ylpyrimidine-2,4-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 "1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-meth
yl-pyrimidine-2,4-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 "5-methyl-1-[(2R,5S)-5-methylol-2,5-dihydrofuran-2-yl]pyrim
idine-2,4-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/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13
)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XNKLLVCARDGLGL-JGVFFNPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -8, 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 "224.07970687"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H12N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "224.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO"
},
{
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 { 789, 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 "224.07970687"
}
},
count {
heavy-atom 16,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 9
}
}
}