PC-Compounds ::= {
{
id {
id cid 25791020
},
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 {
p,
o,
o,
o,
o,
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,
h
},
charge {
{
aid 7,
value -1
},
{
aid 8,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
21,
21,
21
},
aid2 {
4,
7,
8,
9,
13,
14,
12,
29,
16,
18,
20,
14,
17,
18,
18,
20,
31,
13,
15,
22,
16,
23,
15,
24,
25,
26,
27,
28,
19,
30,
20,
21,
32,
33,
34
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 13,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 16,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 10,
bottom 15,
below 24,
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
},
conformers {
{
x {
{ 64021, 10, -4 },
{ 45411, 10, -4 },
{ 26443, 10, -4 },
{ 58144, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 69899, 10, -4 },
{ 72112, 10, -4 },
{ 55931, 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 },
{ 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 }
},
y {
{ -31217, 10, -4 },
{ -6571, 10, -4 },
{ -24172, 10, -4 },
{ -23126, 10, -4 },
{ 9307, 10, -4 },
{ 39307, 10, -4 },
{ -39307, 10, -4 },
{ -25339, 10, -4 },
{ -37094, 10, -4 },
{ 9307, 10, -4 },
{ 24307, 10, -4 },
{ -16082, 10, -4 },
{ -16082, 10, -4 },
{ -693, 10, -4 },
{ -6571, 10, -4 },
{ -24172, 10, -4 },
{ 14307, 10, -4 },
{ 14307, 10, -4 },
{ 24307, 10, -4 },
{ 29307, 10, -4 },
{ 29307, 10, -4 },
{ -21606, 10, -4 },
{ -15112, 10, -4 },
{ 2122, 10, -4 },
{ -1202, 10, -4 },
{ -9093, 10, -4 },
{ -2689, 10, -3 },
{ -30132, 10, -4 },
{ -23524, 10, -4 },
{ 11207, 10, -4 },
{ 27407, 10, -4 },
{ 34676, 10, -4 },
{ 32407, 10, -4 },
{ 23938, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
13,
14,
17,
19
},
aid2 {
17,
18,
18,
20,
3,
16,
10,
19,
20
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 518, 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 "2021.05.07"
},
value ival 8
},
{
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 2
},
{
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 3
},
{
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 '00000371C0733C020000000000000000000000000001200000002000
00000000000000000000001E00100820000C14E18006030003C007108842015650808000000000
000000010800408110020081000E40000F07220300C0B030020000000000000000000000000000
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 "[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl
)tetrahydrofuran-2-yl]methyl phosphate"
},
{
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 "[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)
-2-oxolanyl]methyl phosphate"
},
{
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 "[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4
-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate"
},
{
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 "[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)
oxolan-2-yl]methyl phosphate"
},
{
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 "[(2R,3R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-
yl]-3-oxidanyl-oxolan-2-yl]methyl phosphate"
},
{
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 "[(2R,3R,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydro
xy-tetrahydrofuran-2-yl]methyl phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(
20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7
-,8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GYOZYWVXFNDGLU-BWZBUEFSSA-L"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "320.04095237"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H13N2O8P-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "320.19"
},
{
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)COP(=O)([O-])[O-])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)COP(=O)([O-])[O-])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 { 151, 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 "320.04095237"
}
},
count {
heavy-atom 21,
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
}
}
}