PC-Compounds ::= {
{
id {
id cid 11764274
},
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
},
element {
p,
p,
p,
na,
na,
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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 4,
value 1
},
{
aid 5,
value 1
},
{
aid 6,
value 1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
18,
19,
20,
21,
24,
25,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
40,
40,
41,
41,
43,
43,
45,
45,
46,
46,
47,
47
},
aid2 {
14,
16,
20,
22,
15,
17,
21,
23,
16,
17,
26,
27,
36,
38,
37,
39,
32,
62,
33,
63,
34,
64,
35,
65,
40,
41,
42,
44,
72,
73,
48,
49,
74,
38,
42,
43,
39,
44,
45,
42,
48,
68,
44,
49,
70,
34,
36,
50,
35,
37,
51,
38,
52,
39,
53,
40,
54,
41,
55,
56,
57,
58,
59,
60,
61,
46,
66,
47,
67,
48,
69,
49,
71
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 32,
above 10,
top 34,
bottom 36,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 11,
top 35,
bottom 37,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 12,
top 38,
bottom 32,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 13,
top 39,
bottom 33,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 8,
top 32,
bottom 40,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 9,
top 33,
bottom 41,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 8,
top 28,
bottom 34,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 9,
top 29,
bottom 35,
below 57,
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
},
conformers {
{
x {
{ 73909, 10, -4 },
{ 105555, 10, -4 },
{ 89732, 10, -4 },
{ 0, 10, 0 },
{ 99194, 10, -4 },
{ 99194, 10, -4 },
{ 0, 10, 0 },
{ 55298, 10, -4 },
{ 137256, 10, -4 },
{ 3633, 10, -3 },
{ 114655, 10, -4 },
{ 29608, 10, -4 },
{ 132256, 10, -4 },
{ 68031, 10, -4 },
{ 111433, 10, -4 },
{ 79787, 10, -4 },
{ 99677, 10, -4 },
{ 64529, 10, -4 },
{ 144505, 10, -4 },
{ 81999, 10, -4 },
{ 113645, 10, -4 },
{ 65819, 10, -4 },
{ 97465, 10, -4 },
{ 47208, 10, -4 },
{ 178389, 10, -4 },
{ 90778, 10, -4 },
{ 88687, 10, -4 },
{ 47208, 10, -4 },
{ 149857, 10, -4 },
{ 55868, 10, -4 },
{ 161447, 10, -4 },
{ 42208, 10, -4 },
{ 124166, 10, -4 },
{ 39118, 10, -4 },
{ 132256, 10, -4 },
{ 52208, 10, -4 },
{ 127256, 10, -4 },
{ 47208, 10, -4 },
{ 140346, 10, -4 },
{ 58086, 10, -4 },
{ 121378, 10, -4 },
{ 55868, 10, -4 },
{ 38548, 10, -4 },
{ 151936, 10, -4 },
{ 157288, 10, -4 },
{ 38548, 10, -4 },
{ 166799, 10, -4 },
{ 47208, 10, -4 },
{ 168878, 10, -4 },
{ 36085, 10, -4 },
{ 119782, 10, -4 },
{ 38148, 10, -4 },
{ 13778, 10, -3 },
{ 58332, 10, -4 },
{ 130071, 10, -4 },
{ 41684, 10, -4 },
{ 14473, 10, -3 },
{ 52514, 10, -4 },
{ 59795, 10, -4 },
{ 126951, 10, -4 },
{ 119669, 10, -4 },
{ 38852, 10, -4 },
{ 113366, 10, -4 },
{ 25, 10, -1 },
{ 126887, 10, -4 },
{ 33179, 10, -4 },
{ 155999, 10, -4 },
{ 61238, 10, -4 },
{ 33179, 10, -4 },
{ 162736, 10, -4 },
{ 171406, 10, -4 },
{ 81351, 10, -4 },
{ 112997, 10, -4 },
{ 85762, 10, -4 }
},
y {
{ 60762, 10, -4 },
{ 46672, 10, -4 },
{ 53717, 10, -4 },
{ 100643, 10, -4 },
{ 151285, 10, -4 },
{ 176285, 10, -4 },
{ 75643, 10, -4 },
{ 85407, 10, -4 },
{ 31537, 10, -4 },
{ 67807, 10, -4 },
{ 18936, 10, -4 },
{ 88498, 10, -4 },
{ 6148, 10, -4 },
{ 68852, 10, -4 },
{ 38582, 10, -4 },
{ 52672, 10, -4 },
{ 54762, 10, -4 },
{ 101285, 10, -4 },
{ 2463, 10, -4 },
{ 6664, 10, -3 },
{ 5255, 10, -3 },
{ 54884, 10, -4 },
{ 40794, 10, -4 },
{ 131285, 10, -4 },
{ 9666, 10, -4 },
{ 43772, 10, -4 },
{ 63662, 10, -4 },
{ 101285, 10, -4 },
{ 18936, 10, -4 },
{ 116285, 10, -4 },
{ 6065, 10, -4 },
{ 75897, 10, -4 },
{ 22026, 10, -4 },
{ 85407, 10, -4 },
{ 16148, 10, -4 },
{ 75897, 10, -4 },
{ 31537, 10, -4 },
{ 91285, 10, -4 },
{ 22026, 10, -4 },
{ 67807, 10, -4 },
{ 39627, 10, -4 },
{ 106285, 10, -4 },
{ 106285, 10, -4 },
{ 9155, 10, -4 },
{ 25628, 10, -4 },
{ 116285, 10, -4 },
{ 22537, 10, -4 },
{ 121285, 10, -4 },
{ 12756, 10, -4 },
{ 76867, 10, -4 },
{ 2641, 10, -3 },
{ 91531, 10, -4 },
{ 13334, 10, -4 },
{ 76867, 10, -4 },
{ 37061, 10, -4 },
{ 941, 10, -2 },
{ 2641, 10, -3 },
{ 65089, 10, -4 },
{ 61847, 10, -4 },
{ 42345, 10, -4 },
{ 45587, 10, -4 },
{ 62143, 10, -4 },
{ 12872, 10, -4 },
{ 84349, 10, -4 },
{ 3048, 10, -4 },
{ 103185, 10, -4 },
{ 31692, 10, -4 },
{ 119385, 10, -4 },
{ 119385, 10, -4 },
{ 0, 10, 0 },
{ 26686, 10, -4 },
{ 72806, 10, -4 },
{ 58716, 10, -4 },
{ 40127, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
34,
35,
36,
37,
38,
39,
43,
45,
46,
47
},
aid2 {
42,
43,
44,
45,
42,
48,
44,
49,
10,
11,
12,
13,
40,
41,
28,
29,
46,
47,
48,
49
}
}
}
}
}
},
charge 4,
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 { 132, 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 20
},
{
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 9
},
{
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 12
},
{
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 '00000371E07BBE330000000000000000000000000001224000002040
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 "tetrasodium;bis[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)
-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 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 "tetrasodium;bis[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)
-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] 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 "tetrasodium;bis[[(2R,3S,4R,5R)
-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphory
l] 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 "tetrasodium;bis[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)
-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 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 "tetrasodium;bis[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)py
rimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
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 "tetrasodium;bis[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl
)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 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/C18H25N4O20P3.4Na/c23-9-1-3-21(17(29)19-9)15-13(2
7)11(25)7(39-15)5-37-43(31,32)41-45(35,36)42-44(33,34)38-6-8-12(26)14(28)16(40
-8)22-4-2-10(24)20-18(22)30;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)
(H,35,36)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/t7-,8-,11-,12-,13-,14-,15-,16-;;;
;/m1..../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZSJNTYBPSCJDLC-FNXFGIETSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "801.9865773"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H25N4Na4O20P3+4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "802.3"
},
{
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)OC
C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O.[Na+].[Na+].[Na+].[Na+]"
},
{
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]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O.[Na+].[
Na+].[Na+].[Na+]"
},
{
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 { 347, 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 "801.9865773"
}
},
count {
heavy-atom 49,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 5,
tautomers -1
}
}
}