PC-Compounds ::= {
{
id {
id cid 5459394
},
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,
86
},
element {
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,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
17,
18,
20,
21,
22,
23,
24,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
46,
46,
47,
47,
49,
49,
50,
50,
52,
52
},
aid2 {
5,
9,
15,
16,
8,
10,
18,
19,
17,
24,
25,
26,
32,
34,
31,
35,
38,
33,
69,
39,
40,
41,
42,
44,
36,
75,
37,
76,
43,
80,
81,
47,
84,
45,
48,
51,
53,
85,
86,
34,
45,
46,
38,
48,
49,
45,
51,
78,
48,
53,
82,
32,
33,
54,
39,
55,
34,
56,
57,
36,
40,
58,
37,
59,
38,
60,
61,
62,
63,
64,
65,
42,
43,
66,
47,
67,
44,
68,
70,
71,
50,
72,
73,
74,
52,
77,
51,
79,
53,
83
},
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 5,
top 33,
bottom 32,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 31,
bottom 39,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 7,
top 34,
bottom 31,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 4,
top 27,
bottom 33,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 6,
top 36,
bottom 40,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 12,
top 37,
bottom 35,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 13,
top 38,
bottom 36,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 6,
top 28,
bottom 37,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 10,
top 43,
bottom 42,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 11,
top 41,
bottom 47,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 14,
top 44,
bottom 41,
below 68,
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,
86
},
conformers {
{
x {
{ 35617, 10, -4 },
{ 69129, 10, -4 },
{ 101707, 10, -4 },
{ 50518, 10, -4 },
{ 3155, 10, -3 },
{ 32874, 10, -4 },
{ 24827, 10, -4 },
{ 63251, 10, -4 },
{ 39684, 10, -4 },
{ 75006, 10, -4 },
{ 99733, 10, -4 },
{ 55087, 10, -4 },
{ 57361, 10, -4 },
{ 89564, 10, -4 },
{ 26482, 10, -4 },
{ 44753, 10, -4 },
{ 91762, 10, -4 },
{ 77219, 10, -4 },
{ 61038, 10, -4 },
{ 59748, 10, -4 },
{ 20544, 10, -4 },
{ 42428, 10, -4 },
{ 31249, 10, -4 },
{ 111653, 10, -4 },
{ 102753, 10, -4 },
{ 100662, 10, -4 },
{ 42428, 10, -4 },
{ 37486, 10, -4 },
{ 51088, 10, -4 },
{ 25896, 10, -4 },
{ 37428, 10, -4 },
{ 47428, 10, -4 },
{ 34338, 10, -4 },
{ 42428, 10, -4 },
{ 37874, 10, -4 },
{ 47656, 10, -4 },
{ 48701, 10, -4 },
{ 39565, 10, -4 },
{ 53306, 10, -4 },
{ 33807, 10, -4 },
{ 84952, 10, -4 },
{ 89952, 10, -4 },
{ 91643, 10, -4 },
{ 100778, 10, -4 },
{ 51088, 10, -4 },
{ 33767, 10, -4 },
{ 85884, 10, -4 },
{ 27976, 10, -4 },
{ 44918, 10, -4 },
{ 33767, 10, -4 },
{ 42428, 10, -4 },
{ 42839, 10, -4 },
{ 33328, 10, -4 },
{ 31304, 10, -4 },
{ 53551, 10, -4 },
{ 33368, 10, -4 },
{ 36903, 10, -4 },
{ 31682, 10, -4 },
{ 53444, 10, -4 },
{ 48376, 10, -4 },
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{ 47733, 10, -4 },
{ 55014, 10, -4 },
{ 295, 10, -2 },
{ 28667, 10, -4 },
{ 81575, 10, -4 },
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{ 20219, 10, -4 },
{ 102694, 10, -4 },
{ 106843, 10, -4 },
{ 28398, 10, -4 },
{ 81577, 10, -4 },
{ 80744, 10, -4 },
{ 60984, 10, -4 },
{ 6273, 10, -3 },
{ 50814, 10, -4 },
{ 56457, 10, -4 },
{ 28398, 10, -4 },
{ 94171, 10, -4 },
{ 21466, 10, -4 },
{ 2, 10, 0 },
{ 47446, 10, -4 },
{ 76571, 10, -4 },
{ 115297, 10, -4 },
{ 97737, 10, -4 }
},
y {
{ 4482, 10, -4 },
{ 6573, 10, -4 },
{ 24369, 10, -4 },
{ 31218, 10, -4 },
{ 13618, 10, -4 },
{ -30539, 10, -4 },
{ 34309, 10, -4 },
{ 14663, 10, -4 },
{ -4653, 10, -4 },
{ -1517, 10, -4 },
{ 6109, 10, -4 },
{ -17267, 10, -4 },
{ -38903, 10, -4 },
{ -17685, 10, -4 },
{ 415, 10, -4 },
{ 855, 10, -3 },
{ 25414, 10, -4 },
{ 12451, 10, -4 },
{ 695, 10, -4 },
{ 47096, 10, -4 },
{ -44151, 10, -4 },
{ 77096, 10, -4 },
{ -77096, 10, -4 },
{ 23323, 10, -4 },
{ 34314, 10, -4 },
{ 14423, 10, -4 },
{ 47096, 10, -4 },
{ -47752, 10, -4 },
{ 62096, 10, -4 },
{ -60624, 10, -4 },
{ 21708, 10, -4 },
{ 21708, 10, -4 },
{ 31218, 10, -4 },
{ 37096, 10, -4 },
{ -21879, 10, -4 },
{ -23958, 10, -4 },
{ -33903, 10, -4 },
{ -3797, 10, -3 },
{ 13618, 10, -4 },
{ -12743, 10, -4 },
{ -472, 10, -4 },
{ 8188, 10, -4 },
{ -7903, 10, -4 },
{ -3836, 10, -4 },
{ 52096, 10, -4 },
{ 52096, 10, -4 },
{ 17324, 10, -4 },
{ -50842, 10, -4 },
{ -54443, 10, -4 },
{ 62096, 10, -4 },
{ 67096, 10, -4 },
{ -64225, 10, -4 },
{ -67315, 10, -4 },
{ 22678, 10, -4 },
{ 22678, 10, -4 },
{ 37342, 10, -4 },
{ 39911, 10, -4 },
{ -21554, 10, -4 },
{ -2618, 10, -3 },
{ -40095, 10, -4 },
{ -39575, 10, -4 },
{ 109, 10, -2 },
{ 7658, 10, -4 },
{ -8283, 10, -4 },
{ -1621, 10, -3 },
{ 4728, 10, -4 },
{ 13007, 10, -4 },
{ -9508, 10, -4 },
{ 3016, 10, -3 },
{ -9733, 10, -4 },
{ -2547, 10, -4 },
{ 48996, 10, -4 },
{ 21784, 10, -4 },
{ 13857, 10, -4 },
{ -19182, 10, -4 },
{ -35803, 10, -4 },
{ -52527, 10, -4 },
{ 65196, 10, -4 },
{ 65196, 10, -4 },
{ -21834, 10, -4 },
{ 4059, 10, -4 },
{ -6254, 10, -3 },
{ -68373, 10, -4 },
{ 18617, 10, -4 },
{ 28339, 10, -4 },
{ 37958, 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-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
35,
36,
37,
38,
41,
42,
43,
46,
49,
50,
52
},
aid2 {
45,
46,
48,
49,
45,
51,
48,
53,
5,
39,
7,
27,
40,
12,
13,
28,
10,
47,
14,
50,
52,
51,
53
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 164, 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 23
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
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 15
},
{
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 '00000371F07BBE030000000000000000000000000001224480002040
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-t
etrahydrofuran-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,4S)-
4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphoryl]oxymethyl]
tetrahydrofuran-3-yl] 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]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-[[hydroxy-[[(2R,3S,4S)
-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl]oxy]phosphoryl]oxymethyl]-3-oxola
nyl] 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-dioxopyr
imidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydr
oxy-2-[[hydroxy-[(2R,3S,4S)-4-hydroxy-2-(phosphonooxymeth
yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 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-dihydroxyox
olan-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,4S)-
4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-y
l] 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-
[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxol
an-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl
[(2R,3S,4S)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] 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]methyl
[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,4S)
-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphoryl]oxymethyl
]tetrahydrofuran-3-yl] 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/C23H33N4O23P3/c28-9-5-43-11(7-44-51(36,37)38)18(9
)49-52(39,40)46-8-12-19(17(33)21(48-12)27-4-2-14(30)25-23(27)35)50-53(41,42)45
-6-10-15(31)16(32)20(47-10)26-3-1-13(29)24-22(26)34/h1-4,9-12,15-21,28,31-33H,
5-8H2,(H,39,40)(H,41,42)(H,24,29,34)(H,25,30,35)(H2,36,37,38)/t9-,10+,11+,12+,
15+,16+,17+,18-,19+,20+,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MLTIZWSJOGZHRP-YYJDBJKWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -9, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "826.07484431"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H33N4O23P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "826.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(C(O1)COP(=O)(O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3
=O)O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=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[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)OC[C@@H]2[C@
H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N
5C=CC(=O)NC5=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 { 386, 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 "826.07484431"
}
},
count {
heavy-atom 53,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}