PC-Compounds ::= {
{
id {
id cid 67222953
},
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 9,
value -1
},
{
aid 11,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
36,
36,
37,
37
},
aid2 {
5,
7,
9,
10,
28,
29,
26,
81,
27,
82,
34,
35,
86,
38,
14,
15,
16,
17,
29,
35,
36,
35,
38,
84,
18,
39,
40,
19,
41,
42,
20,
43,
44,
21,
45,
46,
22,
47,
48,
23,
49,
50,
24,
51,
52,
25,
53,
54,
30,
55,
56,
31,
57,
58,
32,
59,
60,
33,
61,
62,
27,
28,
63,
29,
64,
34,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
37,
83,
38,
85
},
order {
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,
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,
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 26,
above 3,
top 27,
bottom 28,
below 63,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 26,
bottom 29,
below 64,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 34,
bottom 26,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 2,
top 27,
bottom 12,
below 66,
parity counterclockwise,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
conformers {
{
x {
{ 58443, 10, -4 },
{ 39832, 10, -4 },
{ 20864, 10, -4 },
{ 14141, 10, -4 },
{ 52565, 10, -4 },
{ 49063, 10, -4 },
{ 64321, 10, -4 },
{ 31742, 10, -4 },
{ 66533, 10, -4 },
{ 50353, 10, -4 },
{ 4001, 10, -3 },
{ 31742, 10, -4 },
{ 40402, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 3501, 10, -3 },
{ 4501, 10, -3 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 1403, 10, -3 },
{ 3501, 10, -3 },
{ 4501, 10, -3 },
{ 26742, 10, -4 },
{ 23652, 10, -4 },
{ 36742, 10, -4 },
{ 31742, 10, -4 },
{ 74651, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 4262, 10, -3 },
{ 40402, 10, -4 },
{ 23082, 10, -4 },
{ 23082, 10, -4 },
{ 31742, 10, -4 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 30261, 10, -4 },
{ 30261, 10, -4 },
{ 4976, 10, -3 },
{ 4976, 10, -3 },
{ 53346, 10, -4 },
{ 61316, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 4476, 10, -3 },
{ 4476, 10, -3 },
{ 35261, 10, -4 },
{ 35261, 10, -4 },
{ 69976, 10, -4 },
{ 62006, 10, -4 },
{ 10044, 10, -4 },
{ 18015, 10, -4 },
{ 30261, 10, -4 },
{ 30261, 10, -4 },
{ 4976, 10, -3 },
{ 4976, 10, -3 },
{ 20618, 10, -4 },
{ 19268, 10, -4 },
{ 42866, 10, -4 },
{ 26218, 10, -4 },
{ 71551, 10, -4 },
{ 80021, 10, -4 },
{ 77751, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 4538, 10, -3 },
{ 4311, 10, -3 },
{ 34641, 10, -4 },
{ 34641, 10, -4 },
{ 3691, 10, -3 },
{ 4538, 10, -3 },
{ 37047, 10, -4 },
{ 44329, 10, -4 },
{ 23386, 10, -4 },
{ 9534, 10, -4 },
{ 17712, 10, -4 },
{ 45772, 10, -4 },
{ 17712, 10, -4 },
{ 70487, 10, -4 }
},
y {
{ 809, 10, -3 },
{ 32736, 10, -4 },
{ 15135, 10, -4 },
{ 35826, 10, -4 },
{ 1618, 10, -3 },
{ 48614, 10, -4 },
{ 0, 10, 0 },
{ 78614, 10, -4 },
{ 13968, 10, -4 },
{ 2212, 10, -4 },
{ 138624, 10, -4 },
{ 48614, 10, -4 },
{ 63614, 10, -4 },
{ 143624, 10, -4 },
{ 133624, 10, -4 },
{ 147284, 10, -4 },
{ 129964, 10, -4 },
{ 138624, 10, -4 },
{ 138624, 10, -4 },
{ 155945, 10, -4 },
{ 121304, 10, -4 },
{ 143624, 10, -4 },
{ 133624, 10, -4 },
{ 164605, 10, -4 },
{ 112643, 10, -4 },
{ 23225, 10, -4 },
{ 32736, 10, -4 },
{ 23225, 10, -4 },
{ 38614, 10, -4 },
{ 138624, 10, -4 },
{ 138624, 10, -4 },
{ 173265, 10, -4 },
{ 103983, 10, -4 },
{ 15135, 10, -4 },
{ 53614, 10, -4 },
{ 53614, 10, -4 },
{ 63614, 10, -4 },
{ 68614, 10, -4 },
{ 148373, 10, -4 },
{ 148373, 10, -4 },
{ 128875, 10, -4 },
{ 128875, 10, -4 },
{ 15127, 10, -3 },
{ 143299, 10, -4 },
{ 125978, 10, -4 },
{ 133949, 10, -4 },
{ 133875, 10, -4 },
{ 133875, 10, -4 },
{ 143373, 10, -4 },
{ 143373, 10, -4 },
{ 151959, 10, -4 },
{ 15993, 10, -3 },
{ 125289, 10, -4 },
{ 117318, 10, -4 },
{ 148373, 10, -4 },
{ 148373, 10, -4 },
{ 128875, 10, -4 },
{ 128875, 10, -4 },
{ 16859, 10, -3 },
{ 16062, 10, -3 },
{ 108658, 10, -4 },
{ 116629, 10, -4 },
{ 24195, 10, -4 },
{ 28352, 10, -4 },
{ 24195, 10, -4 },
{ 41428, 10, -4 },
{ 133255, 10, -4 },
{ 135524, 10, -4 },
{ 143993, 10, -4 },
{ 143993, 10, -4 },
{ 141724, 10, -4 },
{ 133255, 10, -4 },
{ 170165, 10, -4 },
{ 178634, 10, -4 },
{ 176365, 10, -4 },
{ 107083, 10, -4 },
{ 98614, 10, -4 },
{ 100883, 10, -4 },
{ 12417, 10, -4 },
{ 9175, 10, -4 },
{ 9471, 10, -4 },
{ 31677, 10, -4 },
{ 50514, 10, -4 },
{ 66714, 10, -4 },
{ 66714, 10, -4 },
{ 648, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
26,
27,
28,
29,
36,
37
},
aid2 {
35,
36,
35,
38,
3,
4,
34,
12,
37,
38
}
}
}
}
}
},
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 { 631, 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 9
},
{
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 4
},
{
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 16
},
{
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 '00000371F07B3C020000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006030003C007108840215650808000000002
000800000800408310020080000E40000F17229300C0F030020000000000000000000000000000
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 "[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahy
drofuran-2-yl]methyl hydrogen phosphate;tetrabutylammonium"
},
{
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 "[(2S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxola
nyl]methyl hydrogen phosphate;tetrabutylammonium"
},
{
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 "[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dih
ydroxyoxolan-2-yl]methyl hydrogen phosphate;tetrabutylazanium"
},
{
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 "[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2
-yl]methyl hydrogen phosphate;tetrabutylazanium"
},
{
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 "[(2S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(
oxidanyl)oxolan-2-yl]methyl hydrogen phosphate;tetrabutylazanium"
},
{
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 "[(2S,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methyl hydrogen phosphate;tetrabutylammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H36N.C9H13N2O9P/c1-5-9-13-17(14-10-6-2,15-11-7
-3)16-12-8-4;12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h5-16H2
,1-4H3;1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/q+1;/p-1/t;4-,6?,7?,8-/m
.0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HCFSXUYFBPLAEZ-IPPGHSIFSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "565.31281711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H48N3O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "565.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[N+](CCCC)(CCCC)CCCC.C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=
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 "CCCC[N+](CCCC)(CCCC)CCCC.C1=CN(C(=O)NC1=O)[C@@H]2C(C([C@@H
](O2)COP(=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 { 169, 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 "565.31281711"
}
},
count {
heavy-atom 38,
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 2,
tautomers -1
}
}
}