PC-Compounds ::= {
{
id {
id cid 60073777
},
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
},
element {
p,
p,
p,
p,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
15,
16,
20,
21,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
39,
39,
41,
41,
42,
42,
43,
43,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49
},
aid2 {
11,
13,
18,
46,
12,
14,
19,
47,
13,
17,
22,
48,
14,
17,
23,
49,
31,
34,
33,
35,
28,
62,
29,
63,
30,
64,
32,
65,
36,
37,
38,
40,
44,
45,
34,
38,
39,
35,
40,
41,
38,
44,
68,
40,
45,
70,
30,
31,
50,
32,
33,
51,
34,
52,
36,
53,
35,
54,
37,
55,
56,
57,
58,
59,
60,
61,
42,
66,
43,
67,
44,
69,
45,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
order {
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 11,
top 13,
bottom 18,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 2,
above 12,
top 14,
bottom 19,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 3,
above 13,
top 17,
bottom 22,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 14,
top 17,
bottom 23,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 7,
top 30,
bottom 31,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 32,
bottom 33,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 28,
bottom 34,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 28,
bottom 36,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 10,
top 29,
bottom 35,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 6,
top 29,
bottom 37,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 24,
bottom 30,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 6,
top 25,
bottom 32,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 116378, 10, -4 },
{ 84732, 10, -4 },
{ 100555, 10, -4 },
{ 50298, 10, -4 },
{ 148838, 10, -4 },
{ 3133, 10, -3 },
{ 143079, 10, -4 },
{ 24608, 10, -4 },
{ 16436, 10, -3 },
{ 63031, 10, -4 },
{ 126324, 10, -4 },
{ 74787, 10, -4 },
{ 106433, 10, -4 },
{ 59529, 10, -4 },
{ 157973, 10, -4 },
{ 94677, 10, -4 },
{ 60819, 10, -4 },
{ 115333, 10, -4 },
{ 42208, 10, -4 },
{ 192614, 10, -4 },
{ 83687, 10, -4 },
{ 92465, 10, -4 },
{ 42208, 10, -4 },
{ 166634, 10, -4 },
{ 50868, 10, -4 },
{ 175294, 10, -4 },
{ 37208, 10, -4 },
{ 147147, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 156928, 10, -4 },
{ 142147, 10, -4 },
{ 42208, 10, -4 },
{ 157973, 10, -4 },
{ 53086, 10, -4 },
{ 132201, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 166634, 10, -4 },
{ 175294, 10, -4 },
{ 33548, 10, -4 },
{ 183954, 10, -4 },
{ 42208, 10, -4 },
{ 183954, 10, -4 },
{ 76999, 10, -4 },
{ 117424, 10, -4 },
{ 85778, 10, -4 },
{ 108645, 10, -4 },
{ 31085, 10, -4 },
{ 140955, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 155323, 10, -4 },
{ 139925, 10, -4 },
{ 36684, 10, -4 },
{ 157649, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 126629, 10, -4 },
{ 13391, 10, -3 },
{ 33852, 10, -4 },
{ 146724, 10, -4 },
{ 2, 10, 0 },
{ 163071, 10, -4 },
{ 28179, 10, -4 },
{ 175294, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 175294, 10, -4 },
{ 189324, 10, -4 },
{ 80644, 10, -4 },
{ 82015, 10, -4 },
{ 73355, 10, -4 },
{ 111258, 10, -4 },
{ 118072, 10, -4 },
{ 12359, 10, -3 },
{ 79612, 10, -4 },
{ 86426, 10, -4 },
{ 91944, 10, -4 },
{ 11229, 10, -3 },
{ 113661, 10, -4 },
{ 105001, 10, -4 }
},
y {
{ -6913, 10, -4 },
{ -28047, 10, -4 },
{ -13958, 10, -4 },
{ -21002, 10, -4 },
{ 17733, 10, -4 },
{ -41478, 10, -4 },
{ 132, 10, -4 },
{ -16251, 10, -4 },
{ 20823, 10, -4 },
{ -20774, 10, -4 },
{ 1178, 10, -4 },
{ -27002, 10, -4 },
{ -15003, 10, -4 },
{ -29092, 10, -4 },
{ 33611, 10, -4 },
{ -57411, 10, -4 },
{ -12912, 10, -4 },
{ -1279, 10, -3 },
{ -18102, 10, -4 },
{ 63611, 10, -4 },
{ -57411, 10, -4 },
{ -4012, 10, -4 },
{ -2688, 10, -3 },
{ 33611, 10, -4 },
{ -42411, 10, -4 },
{ 48611, 10, -4 },
{ -57411, 10, -4 },
{ 8222, 10, -4 },
{ -25387, 10, -4 },
{ 17733, 10, -4 },
{ 8222, 10, -4 },
{ -27466, 10, -4 },
{ -34047, 10, -4 },
{ 23611, 10, -4 },
{ -37411, 10, -4 },
{ 132, 10, -4 },
{ -35092, 10, -4 },
{ 38611, 10, -4 },
{ 38611, 10, -4 },
{ -52411, 10, -4 },
{ -37411, 10, -4 },
{ 48611, 10, -4 },
{ -42411, 10, -4 },
{ 53611, 10, -4 },
{ -52411, 10, -4 },
{ -1035, 10, -4 },
{ -37992, 10, -4 },
{ -23903, 10, -4 },
{ -15124, 10, -4 },
{ 9192, 10, -4 },
{ -25062, 10, -4 },
{ 13349, 10, -4 },
{ 9192, 10, -4 },
{ -21477, 10, -4 },
{ -39835, 10, -4 },
{ 26426, 10, -4 },
{ -43602, 10, -4 },
{ -2586, 10, -4 },
{ -5828, 10, -4 },
{ -3781, 10, -3 },
{ -41052, 10, -4 },
{ -5532, 10, -4 },
{ -11235, 10, -4 },
{ 16675, 10, -4 },
{ -1471, 10, -3 },
{ 35511, 10, -4 },
{ -31211, 10, -4 },
{ 51711, 10, -4 },
{ 51711, 10, -4 },
{ -63611, 10, -4 },
{ -39311, 10, -4 },
{ -6051, 10, -4 },
{ 261, 10, -3 },
{ 3981, 10, -4 },
{ -3864, 10, -3 },
{ -44158, 10, -4 },
{ -37344, 10, -4 },
{ -24551, 10, -4 },
{ -30069, 10, -4 },
{ -23255, 10, -4 },
{ -2014, 10, -3 },
{ -1148, 10, -3 },
{ -10109, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
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 {
1,
2,
3,
4,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
32,
33,
34,
35,
39,
41,
42,
43
},
aid2 {
46,
47,
48,
49,
38,
39,
40,
41,
38,
44,
40,
45,
7,
8,
9,
36,
10,
37,
24,
25,
42,
43,
44,
45
}
}
}
}
}
},
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 { 149, 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 19
},
{
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 '00000371F07BBE038000000000000000000000000001224000002040
00000000000000000000001E08100820000814E18006030003C007108840215650808000000002
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 "1-[(2R,5R)-5-[[[[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-
3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-methyl-phosphoryl]oxy-methyl-phosph
oryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxymethyl]-3,4-dihydroxy-tetr
ahydrofuran-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,5R)-5-[[[[[[(2R,4S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-
3,4-dihydroxy-2-oxolanyl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-met
hylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]pyrimid
ine-2,4-dione"
},
{
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 "1-[(2R,5R)-5-[[[[[[(2R,4S,5
R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphos
phoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethy
l]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,5R)-5-[[[[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-
3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-met
hylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimid
ine-2,4-dione"
},
{
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 "1-[(2R,5R)-5-[[[[[[(2R,4S,5R)-5-[2,4-bis(oxidanylidene)pyr
imidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-methyl-phosphoryl]oxy-methyl
-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxymethyl]-3,4-bis(oxi
danyl)oxolan-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,5R)-5-[[[[[[(2R,4S,5R)-5-(2,4-diketopyrimidin-1-yl)
-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-methyl-phosphoryl]oxy-methyl-phosp
horyl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxymethyl]-3,4-dihydroxy-tet
rahydrofuran-2-yl]pyrimidine-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H34N4O19P4/c1-46(35,39-9-11-15(29)17(31)19(41-
11)25-7-5-13(27)23-21(25)33)43-48(3,37)45-49(4,38)44-47(2,36)40-10-12-16(30)18
(32)20(42-12)26-8-6-14(28)24-22(26)34/h5-8,11-12,15-20,29-32H,9-10H2,1-4H3,(H,
23,27,33)(H,24,28,34)/t11-,12-,15?,16?,17+,18?,19-,20-,46?,47?,48?,49?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JFDRHOWEDGRDED-QJYXYDMMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -71, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "782.07677286"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H34N4O19P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "782.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(C)OP(=O)(C)
OP(=O)(C)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CP(=O)(OC[C@@H]1C([C@@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OP(
=O)(C)OP(=O)(C)OP(=O)(C)OC[C@@H]3C(C([C@@H](O3)N4C=CC(=O)NC4=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 "2021.10.14"
},
value fval { 313, 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 "782.07677286"
}
},
count {
heavy-atom 49,
atom-chiral 12,
atom-chiral-def 5,
atom-chiral-undef 7,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}