PC-Compounds ::= {
{
id {
id cid 71459959
},
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
},
element {
p,
p,
p,
p,
p,
p,
o,
o,
o,
o,
o,
o,
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,
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,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
19,
20,
23,
24,
27,
28,
32,
33,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
47,
48,
48,
49,
49,
51,
51,
53,
53,
54,
54,
55,
55
},
aid2 {
13,
17,
19,
21,
14,
18,
20,
22,
17,
25,
27,
29,
18,
26,
28,
30,
25,
31,
32,
34,
26,
31,
33,
35,
44,
46,
45,
47,
40,
70,
41,
71,
42,
72,
43,
73,
48,
49,
50,
52,
80,
81,
56,
57,
82,
83,
84,
85,
46,
50,
51,
47,
52,
53,
50,
56,
76,
52,
57,
78,
42,
44,
58,
43,
45,
59,
46,
60,
47,
61,
48,
62,
49,
63,
64,
65,
66,
67,
68,
69,
54,
74,
55,
75,
56,
77,
57,
79
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
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,
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 40,
above 9,
top 42,
bottom 44,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 10,
top 45,
bottom 43,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 11,
top 46,
bottom 40,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 12,
top 41,
bottom 47,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 7,
top 40,
bottom 48,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 8,
top 49,
bottom 41,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 7,
top 36,
bottom 42,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 8,
top 43,
bottom 37,
below 65,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 148025, 10, -4 },
{ 84732, 10, -4 },
{ 132201, 10, -4 },
{ 100555, 10, -4 },
{ 116378, 10, -4 },
{ 50298, 10, -4 },
{ 180484, 10, -4 },
{ 3133, 10, -3 },
{ 174725, 10, -4 },
{ 24608, 10, -4 },
{ 196006, 10, -4 },
{ 63031, 10, -4 },
{ 15797, 10, -3 },
{ 59529, 10, -4 },
{ 18962, 10, -3 },
{ 74787, 10, -4 },
{ 138079, 10, -4 },
{ 76999, 10, -4 },
{ 14907, 10, -3 },
{ 60819, 10, -4 },
{ 146979, 10, -4 },
{ 42208, 10, -4 },
{ 224261, 10, -4 },
{ 94677, 10, -4 },
{ 126324, 10, -4 },
{ 85778, 10, -4 },
{ 140292, 10, -4 },
{ 83687, 10, -4 },
{ 124111, 10, -4 },
{ 106433, 10, -4 },
{ 108645, 10, -4 },
{ 117424, 10, -4 },
{ 92465, 10, -4 },
{ 115333, 10, -4 },
{ 42208, 10, -4 },
{ 19828, 10, -3 },
{ 50868, 10, -4 },
{ 20694, 10, -3 },
{ 37208, 10, -4 },
{ 178793, 10, -4 },
{ 34118, 10, -4 },
{ 188574, 10, -4 },
{ 47208, 10, -4 },
{ 173793, 10, -4 },
{ 42208, 10, -4 },
{ 18962, 10, -3 },
{ 53086, 10, -4 },
{ 163848, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 19828, 10, -3 },
{ 20694, 10, -3 },
{ 33548, 10, -4 },
{ 2156, 10, -2 },
{ 42208, 10, -4 },
{ 2156, 10, -2 },
{ 31085, 10, -4 },
{ 172601, 10, -4 },
{ 33148, 10, -4 },
{ 18697, 10, -3 },
{ 53332, 10, -4 },
{ 171571, 10, -4 },
{ 36684, 10, -4 },
{ 189295, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 158275, 10, -4 },
{ 165557, 10, -4 },
{ 33852, 10, -4 },
{ 17837, 10, -3 },
{ 2, 10, 0 },
{ 194717, 10, -4 },
{ 28179, 10, -4 },
{ 20694, 10, -3 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 20694, 10, -3 },
{ 22097, 10, -3 },
{ 76351, 10, -4 },
{ 144054, 10, -4 },
{ 80762, 10, -4 },
{ 139644, 10, -4 },
{ 107997, 10, -4 },
{ 112408, 10, -4 }
},
y {
{ 132, 10, -4 },
{ -35092, 10, -4 },
{ -6913, 10, -4 },
{ -28047, 10, -4 },
{ -13958, 10, -4 },
{ -21002, 10, -4 },
{ 24778, 10, -4 },
{ -48523, 10, -4 },
{ 7177, 10, -4 },
{ -23296, 10, -4 },
{ 27868, 10, -4 },
{ -27819, 10, -4 },
{ 8222, 10, -4 },
{ -34047, 10, -4 },
{ 40656, 10, -4 },
{ -64456, 10, -4 },
{ -7958, 10, -4 },
{ -36137, 10, -4 },
{ 601, 10, -3 },
{ -45037, 10, -4 },
{ -5746, 10, -4 },
{ -25147, 10, -4 },
{ 70656, 10, -4 },
{ -64456, 10, -4 },
{ -5867, 10, -4 },
{ -19957, 10, -4 },
{ -16858, 10, -4 },
{ -22169, 10, -4 },
{ 3033, 10, -4 },
{ -33925, 10, -4 },
{ -22048, 10, -4 },
{ -808, 10, -3 },
{ -30948, 10, -4 },
{ -19835, 10, -4 },
{ -11057, 10, -4 },
{ 40656, 10, -4 },
{ -49456, 10, -4 },
{ 55656, 10, -4 },
{ -64456, 10, -4 },
{ 15267, 10, -4 },
{ -32432, 10, -4 },
{ 24778, 10, -4 },
{ -34511, 10, -4 },
{ 15267, 10, -4 },
{ -41092, 10, -4 },
{ 30656, 10, -4 },
{ -44456, 10, -4 },
{ 7177, 10, -4 },
{ -42137, 10, -4 },
{ 45656, 10, -4 },
{ 45656, 10, -4 },
{ -59456, 10, -4 },
{ -44456, 10, -4 },
{ 55656, 10, -4 },
{ -49456, 10, -4 },
{ 60656, 10, -4 },
{ -59456, 10, -4 },
{ 16237, 10, -4 },
{ -32107, 10, -4 },
{ 30902, 10, -4 },
{ -28522, 10, -4 },
{ 16237, 10, -4 },
{ -4688, 10, -3 },
{ 3347, 10, -3 },
{ -50647, 10, -4 },
{ 4459, 10, -4 },
{ 1217, 10, -4 },
{ -44855, 10, -4 },
{ -48097, 10, -4 },
{ 1513, 10, -4 },
{ -1828, 10, -3 },
{ 2372, 10, -3 },
{ -21755, 10, -4 },
{ 42556, 10, -4 },
{ -38256, 10, -4 },
{ 58756, 10, -4 },
{ 58756, 10, -4 },
{ -70656, 10, -4 },
{ -46356, 10, -4 },
{ 12176, 10, -4 },
{ -48682, 10, -4 },
{ -20502, 10, -4 },
{ -16003, 10, -4 },
{ -1914, 10, -4 },
{ -34592, 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 {
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
42,
43,
44,
45,
46,
47,
51,
53,
54,
55
},
aid2 {
50,
51,
52,
53,
50,
56,
52,
57,
9,
10,
11,
12,
48,
49,
36,
37,
54,
55,
56,
57
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 184, 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 29
},
{
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 12
},
{
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 18
},
{
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 '00000371E07BBE038000000000000000000000000001224000002040
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 "[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[[[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-
2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]
oxy-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 "[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-
2-oxolanyl]methoxy-hydroxyphosphoryl]
[[[[[(2S,3R,4S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]metho
xy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyph
osphoryl] 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 "[[(2R,3S,4R,5R)-5-(2,4-dioxopy
rimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[[[[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,
4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hyd
roxyphosphoryl]oxy-hydroxyphosphoryl] 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 "[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyo
xolan-2-yl]methoxy-hydroxyphosphoryl]
[[[[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]metho
xy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyph
osphoryl] 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 "[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3
,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[[[[[(2S,3R,4S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)
oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-p
hosphoryl]oxy-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 "[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy
-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[[[[(2S,3R,4S,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran
-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl
]oxy-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/C18H28N4O29P6/c23-9-1-3-21(17(29)19-9)15-13(27)11
(25)7(45-15)5-43-52(31,32)47-54(35,36)49-56(39,40)51-57(41,42)50-55(37,38)48-5
3(33,34)44-6-8-12(26)14(28)16(46-8)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,39,40)(H,41,42)(H,19,23,29)(H
,20,24,30)/t7-,8+,11-,12+,13-,14+,15-,16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MHMPIASZRJDSQE-WWMDGMSNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -113, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "949.9264929"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H28N4O29P6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "950.3"
},
{
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)OP
(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=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 "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)OP(=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"
},
{
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 { 487, 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 "949.9264929"
}
},
count {
heavy-atom 57,
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 1,
tautomers -1
}
}
}