PC-Compounds ::= {
{
id {
id cid 59970976
},
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
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
10,
12,
14,
16,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
27,
27,
28,
28
},
aid2 {
7,
9,
10,
11,
9,
13,
14,
15,
13,
16,
17,
18,
23,
24,
21,
36,
22,
37,
25,
26,
41,
29,
42,
43,
44,
24,
26,
27,
26,
29,
39,
22,
23,
30,
24,
31,
25,
32,
33,
34,
35,
28,
38,
29,
40
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 5,
top 22,
bottom 23,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 21,
bottom 24,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 21,
bottom 25,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 19,
bottom 22,
below 33,
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,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 84732, 10, -4 },
{ 100555, 10, -4 },
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 59529, 10, -4 },
{ 74787, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 42208, 10, -4 },
{ 94677, 10, -4 },
{ 85778, 10, -4 },
{ 83687, 10, -4 },
{ 106433, 10, -4 },
{ 108645, 10, -4 },
{ 92465, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 28179, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 76351, 10, -4 },
{ 80762, 10, -4 },
{ 112599, 10, -4 },
{ 107997, 10, -4 }
},
y {
{ -24172, 10, -4 },
{ -31217, 10, -4 },
{ -38262, 10, -4 },
{ 474, 10, -4 },
{ -17127, 10, -4 },
{ 3564, 10, -4 },
{ -16082, 10, -4 },
{ 16352, 10, -4 },
{ -32262, 10, -4 },
{ -18294, 10, -4 },
{ -3005, 10, -3 },
{ 46352, 10, -4 },
{ -30171, 10, -4 },
{ -41162, 10, -4 },
{ -21271, 10, -4 },
{ -46352, 10, -4 },
{ -32384, 10, -4 },
{ -44139, 10, -4 },
{ 16352, 10, -4 },
{ 31352, 10, -4 },
{ -9037, 10, -4 },
{ 474, 10, -4 },
{ -9037, 10, -4 },
{ 6352, 10, -4 },
{ -17127, 10, -4 },
{ 21352, 10, -4 },
{ 21352, 10, -4 },
{ 31352, 10, -4 },
{ 36352, 10, -4 },
{ -8067, 10, -4 },
{ -391, 10, -3 },
{ -8067, 10, -4 },
{ 9166, 10, -4 },
{ -19845, 10, -4 },
{ -23087, 10, -4 },
{ -22791, 10, -4 },
{ -585, 10, -4 },
{ 18252, 10, -4 },
{ 34452, 10, -4 },
{ 34452, 10, -4 },
{ -12128, 10, -4 },
{ -44806, 10, -4 },
{ -45704, 10, -4 },
{ -26218, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
21,
22,
23,
24,
27,
28
},
aid2 {
26,
27,
26,
29,
5,
6,
25,
19,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 839, 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 15
},
{
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 7
},
{
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 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 "2021.05.07"
},
value binary '00000371C0733C030000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006010003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen 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,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxol
anyl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di
hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-
2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis
(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen 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,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetra
hydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen 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/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4
(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)
(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6?,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 "PGAVKCOVUIYSFO-AYZDMWBASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -58, 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 "483.96852877"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H15N2O15P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "484.14"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(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 "C1=CN(C(=O)NC1=O)[C@H]2C(C([C@H](O2)COP(=O)(O)OP(=O)(O)OP(
=O)(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 { 259, 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 "483.96852877"
}
},
count {
heavy-atom 29,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}