PC-Compounds ::= {
{
id {
id cid 59918270
},
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
},
element {
p,
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,
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
},
charge {
{
aid 5,
value 1
},
{
aid 6,
value 1
},
{
aid 7,
value 1
},
{
aid 8,
value 1
},
{
aid 21,
value -1
},
{
aid 22,
value -1
},
{
aid 28,
value -1
},
{
aid 29,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
25,
26,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43,
44,
44,
45,
45,
47,
47,
49,
49,
50,
50,
51,
51
},
aid2 {
15,
19,
21,
23,
16,
20,
22,
24,
19,
27,
28,
30,
20,
27,
29,
31,
21,
22,
28,
29,
40,
42,
41,
43,
36,
66,
37,
67,
38,
68,
39,
69,
44,
45,
46,
48,
52,
53,
42,
46,
47,
43,
48,
49,
46,
52,
72,
48,
53,
74,
37,
40,
54,
42,
55,
39,
41,
56,
43,
57,
44,
58,
45,
59,
60,
61,
62,
63,
64,
65,
50,
70,
51,
71,
52,
73,
53,
75
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
ionic,
ionic,
ionic,
ionic,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 36,
above 11,
top 37,
bottom 40,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 12,
top 36,
bottom 42,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 13,
top 39,
bottom 41,
below 56,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 14,
top 38,
bottom 43,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 9,
top 36,
bottom 44,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 10,
top 38,
bottom 45,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 9,
top 32,
bottom 37,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 10,
top 33,
bottom 39,
below 61,
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
},
conformers {
{
x {
{ 116378, 10, -4 },
{ 68909, 10, -4 },
{ 100555, 10, -4 },
{ 84732, 10, -4 },
{ 109333, 10, -4 },
{ 75954, 10, -4 },
{ 1076, 10, -2 },
{ 77687, 10, -4 },
{ 148838, 10, -4 },
{ 50298, 10, -4 },
{ 143079, 10, -4 },
{ 16436, 10, -3 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 126324, 10, -4 },
{ 63031, 10, -4 },
{ 157973, 10, -4 },
{ 59529, 10, -4 },
{ 106433, 10, -4 },
{ 74787, 10, -4 },
{ 117424, 10, -4 },
{ 76999, 10, -4 },
{ 115333, 10, -4 },
{ 60819, 10, -4 },
{ 192614, 10, -4 },
{ 42208, 10, -4 },
{ 94677, 10, -4 },
{ 108645, 10, -4 },
{ 85778, 10, -4 },
{ 92465, 10, -4 },
{ 83687, 10, -4 },
{ 166634, 10, -4 },
{ 42208, 10, -4 },
{ 175294, 10, -4 },
{ 50868, 10, -4 },
{ 147147, 10, -4 },
{ 156928, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 142147, 10, -4 },
{ 47208, 10, -4 },
{ 157973, 10, -4 },
{ 42208, 10, -4 },
{ 132201, 10, -4 },
{ 53086, 10, -4 },
{ 166634, 10, -4 },
{ 175294, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 183954, 10, -4 },
{ 33548, 10, -4 },
{ 183954, 10, -4 },
{ 42208, 10, -4 },
{ 140955, 10, -4 },
{ 155323, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 139925, 10, -4 },
{ 53332, 10, -4 },
{ 157649, 10, -4 },
{ 36684, 10, -4 },
{ 126629, 10, -4 },
{ 13391, 10, -3 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 146724, 10, -4 },
{ 163071, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 175294, 10, -4 },
{ 28179, 10, -4 },
{ 175294, 10, -4 },
{ 189324, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 }
},
y {
{ -28047, 10, -4 },
{ -6913, 10, -4 },
{ -21002, 10, -4 },
{ -13958, 10, -4 },
{ -4387, 10, -3 },
{ 891, 10, -3 },
{ -5179, 10, -4 },
{ -2978, 10, -3 },
{ -41478, 10, -4 },
{ 17733, 10, -4 },
{ -16251, 10, -4 },
{ -20774, 10, -4 },
{ 132, 10, -4 },
{ 20823, 10, -4 },
{ -27002, 10, -4 },
{ 1178, 10, -4 },
{ -57411, 10, -4 },
{ 33611, 10, -4 },
{ -29092, 10, -4 },
{ -15003, 10, -4 },
{ -37992, 10, -4 },
{ -1035, 10, -4 },
{ -18102, 10, -4 },
{ -1279, 10, -3 },
{ -57411, 10, -4 },
{ 63611, 10, -4 },
{ -12912, 10, -4 },
{ -15124, 10, -4 },
{ -23903, 10, -4 },
{ -2688, 10, -3 },
{ -4012, 10, -4 },
{ -42411, 10, -4 },
{ 33611, 10, -4 },
{ -57411, 10, -4 },
{ 48611, 10, -4 },
{ -25387, 10, -4 },
{ -27466, 10, -4 },
{ 8222, 10, -4 },
{ 17733, 10, -4 },
{ -34047, 10, -4 },
{ 8222, 10, -4 },
{ -37411, 10, -4 },
{ 23611, 10, -4 },
{ -35092, 10, -4 },
{ 132, 10, -4 },
{ -52411, 10, -4 },
{ -37411, 10, -4 },
{ 38611, 10, -4 },
{ 38611, 10, -4 },
{ -42411, 10, -4 },
{ 48611, 10, -4 },
{ -52411, 10, -4 },
{ 53611, 10, -4 },
{ -25062, 10, -4 },
{ -21477, 10, -4 },
{ 9192, 10, -4 },
{ 13349, 10, -4 },
{ -39835, 10, -4 },
{ 9192, 10, -4 },
{ -43602, 10, -4 },
{ 26426, 10, -4 },
{ -3781, 10, -3 },
{ -41052, 10, -4 },
{ -2586, 10, -4 },
{ -5828, 10, -4 },
{ -11235, 10, -4 },
{ -1471, 10, -3 },
{ -5532, 10, -4 },
{ 16675, 10, -4 },
{ -31211, 10, -4 },
{ 35511, 10, -4 },
{ -63611, 10, -4 },
{ -39311, 10, -4 },
{ 51711, 10, -4 },
{ 51711, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38,
39,
40,
41,
42,
43,
47,
49,
50,
51
},
aid2 {
46,
47,
48,
49,
46,
52,
48,
53,
11,
12,
13,
14,
44,
45,
32,
33,
50,
51,
52,
53
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 151, 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 "2021.10.14"
},
value ival 23
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 14
},
{
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 "2021.10.14"
},
value binary '00000371E07BBE338000000000000000000000000001224000002040
00000000000000000000001E00100820000814E18006010003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-d
ihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]
[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]met
hoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-d
ihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]
[[[(2R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxido
phosphoryl]oxy-oxidophosphoryl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxo
pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]
[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl
]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-d
ihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]
[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido
phosphoryl]oxy-oxidophosphoryl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "tetrasodium;[[(2R,4S,5R)-5-[2,4-bis(oxidanylidene)pyrimidi
n-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]
[[[(2R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2
-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "tetrasodium;[[(2R,4S,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-
dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]
[[[(2R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]me
thoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(2
7)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26
)14(28)16(42-8)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,37,38)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/p-4/t7-,8-,1
1?,12?,13+,14?,15-,16-;;;;/m1..../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OWTGMPPCCUSXIP-BQHAZZAJSA-J"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "877.9216081"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H22N4Na4O23P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "878.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O
)([O-])OP(=O)([O-])OCC3C(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 "2021.10.14"
},
value sval "C1=CN(C(=O)NC1=O)[C@H]2[C@H](C([C@H](O2)COP(=O)([O-])OP(=O
)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(C([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 "2021.10.14"
},
value fval { 405, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "877.9216081"
}
},
count {
heavy-atom 53,
atom-chiral 8,
atom-chiral-def 5,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 5,
tautomers -1
}
}
}