PC-Compounds ::= {
{
id {
id cid 69101442
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
},
charge {
{
aid 8,
value -1
},
{
aid 9,
value -1
},
{
aid 12,
value 1
},
{
aid 13,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
21,
21,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
5,
8,
9,
10,
17,
18,
15,
42,
16,
43,
19,
20,
23,
18,
20,
21,
24,
25,
26,
45,
27,
28,
29,
46,
20,
23,
47,
16,
17,
36,
18,
37,
19,
38,
39,
40,
41,
22,
44,
23,
48,
30,
49,
50,
31,
51,
52,
32,
53,
54,
33,
55,
56,
34,
57,
58,
35,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
order {
single,
single,
single,
double,
single,
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,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 16,
bottom 17,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 18,
bottom 15,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 15,
bottom 19,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 11,
bottom 16,
below 39,
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,
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
},
conformers {
{
x {
{ 48909, 10, -4 },
{ 30298, 10, -4 },
{ 1133, 10, -3 },
{ 4608, 10, -4 },
{ 43031, 10, -4 },
{ 39529, 10, -4 },
{ 22208, 10, -4 },
{ 54787, 10, -4 },
{ 56999, 10, -4 },
{ 40819, 10, -4 },
{ 22208, 10, -4 },
{ 9186, 10, -3 },
{ 9186, 10, -3 },
{ 30868, 10, -4 },
{ 17208, 10, -4 },
{ 14118, 10, -4 },
{ 27208, 10, -4 },
{ 22208, 10, -4 },
{ 33086, 10, -4 },
{ 30868, 10, -4 },
{ 13548, 10, -4 },
{ 13548, 10, -4 },
{ 22208, 10, -4 },
{ 10052, 10, -3 },
{ 83199, 10, -4 },
{ 8686, 10, -3 },
{ 10052, 10, -3 },
{ 83199, 10, -4 },
{ 8686, 10, -3 },
{ 10918, 10, -3 },
{ 83199, 10, -4 },
{ 9186, 10, -3 },
{ 10918, 10, -3 },
{ 83199, 10, -4 },
{ 9186, 10, -3 },
{ 11085, 10, -4 },
{ 9734, 10, -4 },
{ 33332, 10, -4 },
{ 16684, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 13852, 10, -4 },
{ 0, 10, 0 },
{ 8179, 10, -4 },
{ 9496, 10, -3 },
{ 9496, 10, -3 },
{ 36238, 10, -4 },
{ 8179, 10, -4 },
{ 104505, 10, -4 },
{ 96535, 10, -4 },
{ 81079, 10, -4 },
{ 77094, 10, -4 },
{ 8211, 10, -3 },
{ 8211, 10, -3 },
{ 104505, 10, -4 },
{ 96535, 10, -4 },
{ 81079, 10, -4 },
{ 77094, 10, -4 },
{ 8211, 10, -3 },
{ 8211, 10, -3 },
{ 10608, 10, -3 },
{ 114549, 10, -4 },
{ 11228, 10, -3 },
{ 76999, 10, -4 },
{ 83199, 10, -4 },
{ 89399, 10, -4 },
{ 97229, 10, -4 },
{ 9496, 10, -3 },
{ 8649, 10, -3 },
{ 10608, 10, -3 },
{ 114549, 10, -4 },
{ 11228, 10, -3 },
{ 76999, 10, -4 },
{ 83199, 10, -4 },
{ 89399, 10, -4 },
{ 97229, 10, -4 },
{ 9496, 10, -3 },
{ 8649, 10, -3 }
},
y {
{ 22673, 10, -4 },
{ 47319, 10, -4 },
{ 29718, 10, -4 },
{ 50409, 10, -4 },
{ 30763, 10, -4 },
{ 63197, 10, -4 },
{ 93197, 10, -4 },
{ 14583, 10, -4 },
{ 28551, 10, -4 },
{ 16795, 10, -4 },
{ 63197, 10, -4 },
{ 212, 10, -2 },
{ 8509, 10, -3 },
{ 78197, 10, -4 },
{ 37808, 10, -4 },
{ 47319, 10, -4 },
{ 37808, 10, -4 },
{ 53197, 10, -4 },
{ 29718, 10, -4 },
{ 68197, 10, -4 },
{ 68197, 10, -4 },
{ 78197, 10, -4 },
{ 83197, 10, -4 },
{ 262, 10, -2 },
{ 162, 10, -2 },
{ 2986, 10, -3 },
{ 9009, 10, -3 },
{ 8009, 10, -3 },
{ 9375, 10, -3 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 3852, 10, -3 },
{ 8509, 10, -3 },
{ 7009, 10, -3 },
{ 10241, 10, -3 },
{ 38778, 10, -4 },
{ 42935, 10, -4 },
{ 38778, 10, -4 },
{ 56011, 10, -4 },
{ 27, 10, -1 },
{ 23758, 10, -4 },
{ 24054, 10, -4 },
{ 4626, 10, -3 },
{ 65097, 10, -4 },
{ 15831, 10, -4 },
{ 7972, 10, -3 },
{ 81297, 10, -4 },
{ 81297, 10, -4 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 22026, 10, -4 },
{ 15123, 10, -4 },
{ 33846, 10, -4 },
{ 25875, 10, -4 },
{ 94839, 10, -4 },
{ 94839, 10, -4 },
{ 85916, 10, -4 },
{ 79013, 10, -4 },
{ 97735, 10, -4 },
{ 89765, 10, -4 },
{ 15831, 10, -4 },
{ 181, 10, -2 },
{ 26569, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 3542, 10, -3 },
{ 4389, 10, -3 },
{ 4162, 10, -3 },
{ 7972, 10, -3 },
{ 8199, 10, -3 },
{ 90459, 10, -4 },
{ 7009, 10, -3 },
{ 6389, 10, -3 },
{ 7009, 10, -3 },
{ 9931, 10, -3 },
{ 10778, 10, -3 },
{ 10551, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
11,
11,
14,
14,
15,
16,
17,
18,
21,
22
},
aid2 {
20,
21,
20,
23,
3,
4,
19,
11,
22,
23
}
}
}
}
}
},
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 { 532, 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 5
},
{
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 9
},
{
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 '00000371F07BBC020000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006030003C007108840215650808000000002
000800800800408310020080000E40000F17229300C0F030020000000000000000000000000000
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,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-t
etrahydrofuran-2-yl]methyl phosphate;triethylammonium"
},
{
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,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2
-oxolanyl]methyl phosphate;triethylammonium"
},
{
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,3S,4R,5R)-5-(2,4-dioxopyr
imidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;triethylazanium"
},
{
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,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyox
olan-2-yl]methyl phosphate;triethylazanium"
},
{
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,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,
4-bis(oxidanyl)oxolan-2-yl]methyl phosphate;triethylazanium"
},
{
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,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methyl phosphate;triethylammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H13N2O9P.2C6H15N/c12-5-1-2-11(9(15)10-5)8-7(14)
6(13)4(20-8)3-19-21(16,17)18;2*1-4-7(5-2)6-3/h1-2,4,6-8,13-14H,3H2,(H,10,12,15
)(H2,16,17,18);2*4-6H2,1-3H3/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 "GMOGFHXCZGMBQU-WFIJOQBCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.27676596"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H43N4O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[NH+](CC)CC.CC[NH+](CC)CC.C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO
P(=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 "CC[NH+](CC)CC.CC[NH+](CC)CC.C1=CN(C(=O)NC1=O)[C@H]2[C@@H](
[C@@H]([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 { 18, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.27676596"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}