PC-Compounds ::= {
{
id {
id cid 70680218
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
18,
18,
19,
19,
19
},
aid2 {
10,
11,
9,
27,
13,
18,
15,
17,
18,
35,
11,
14,
15,
15,
17,
29,
10,
12,
20,
13,
21,
12,
22,
23,
24,
25,
26,
16,
28,
17,
19,
33,
34,
30,
31,
32
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 12,
bottom 10,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 13,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 7,
bottom 12,
below 22,
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,
29,
30,
31,
32,
33,
34,
35
},
conformers {
{
x {
{ 45411, 10, -4 },
{ 26443, 10, -4 },
{ 58144, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 73967, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3232, 10, -3 },
{ 4232, 10, -3 },
{ 3732, 10, -3 },
{ 2923, 10, -3 },
{ 48198, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 64021, 10, -4 },
{ 2, 10, 0 },
{ 35135, 10, -4 },
{ 48444, 10, -4 },
{ 42845, 10, -4 },
{ 2613, 10, -3 },
{ 23566, 10, -4 },
{ 42626, 10, -4 },
{ 49907, 10, -4 },
{ 20277, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 58449, 10, -4 },
{ 6573, 10, -3 },
{ 77611, 10, -4 }
},
y {
{ -8631, 10, -4 },
{ -26232, 10, -4 },
{ -25186, 10, -4 },
{ 7247, 10, -4 },
{ 37247, 10, -4 },
{ -32231, 10, -4 },
{ 7247, 10, -4 },
{ 22247, 10, -4 },
{ -18141, 10, -4 },
{ -18141, 10, -4 },
{ -2753, 10, -4 },
{ -8631, 10, -4 },
{ -26232, 10, -4 },
{ 12247, 10, -4 },
{ 12247, 10, -4 },
{ 22247, 10, -4 },
{ 27247, 10, -4 },
{ -33276, 10, -4 },
{ 27247, 10, -4 },
{ -23666, 10, -4 },
{ -17172, 10, -4 },
{ 62, 10, -4 },
{ -3261, 10, -4 },
{ -11153, 10, -4 },
{ -28949, 10, -4 },
{ -32191, 10, -4 },
{ -25584, 10, -4 },
{ 9147, 10, -4 },
{ 25347, 10, -4 },
{ 32616, 10, -4 },
{ 30347, 10, -4 },
{ 21878, 10, -4 },
{ -35994, 10, -4 },
{ -39236, 10, -4 },
{ -37247, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
11,
14,
16
},
aid2 {
14,
15,
15,
17,
2,
13,
7,
16,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 41, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 "2021.05.07"
},
value binary '00000371E07338000000000000000000000000000001200000002000
00000000000000000000001E00100800000C14E18007030803C006008802015650008000000000
000000010800409110020081000E40000F07220700C0B0300A0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethoxymethyl)tetrahydro
furan-2-yl]-5-methyl-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 "2021.05.07"
},
value sval "1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethoxymethyl)-2-oxolany
l]-5-methylpyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymet
hoxymethyl)oxolan-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 "2021.05.07"
},
value sval "1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethoxymethyl)oxolan-2-y
l]-5-methylpyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2R,4S,5R)-5-(hydroxymethyloxymethyl)-4-oxidanyl-oxolan
-2-yl]-5-methyl-pyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2R,4S,5R)-4-hydroxy-5-(methyloloxymethyl)tetrahydrofur
an-2-yl]-5-methyl-pyrimidine-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H16N2O6/c1-6-3-13(11(17)12-10(6)16)9-2-7(15)8(
19-9)4-18-5-14/h3,7-9,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IHNHJOJFXVPJCI-DJLDLDEBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "272.10083623"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H16N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "272.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COCO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COCO)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 108, 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 "272.10083623"
}
},
count {
heavy-atom 19,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}