PC-Compounds ::= {
{
id {
id cid 5459393
},
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,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
element {
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,
n,
n,
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,
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,
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,
9,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
17,
18,
21,
22,
23,
24,
25,
27,
28,
29,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
51,
52,
52,
53,
53,
55,
55,
57,
57,
59,
59,
60,
60,
61,
61,
62,
62
},
aid2 {
8,
13,
17,
19,
9,
10,
18,
20,
12,
22,
23,
26,
16,
27,
28,
30,
40,
42,
47,
49,
46,
50,
39,
43,
51,
41,
84,
44,
52,
45,
85,
48,
86,
53,
92,
93,
54,
98,
99,
56,
58,
100,
101,
63,
64,
65,
42,
54,
55,
49,
56,
57,
50,
58,
59,
54,
63,
90,
56,
64,
94,
58,
65,
96,
40,
41,
66,
51,
67,
42,
68,
69,
45,
47,
70,
46,
48,
71,
49,
72,
52,
73,
53,
74,
50,
75,
76,
77,
78,
79,
80,
81,
82,
83,
60,
87,
61,
88,
62,
89,
63,
91,
64,
95,
65,
97
},
order {
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 39,
above 8,
top 41,
bottom 40,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 5,
top 39,
bottom 51,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 11,
top 42,
bottom 39,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 5,
top 33,
bottom 41,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 9,
top 45,
bottom 47,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 12,
top 48,
bottom 46,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 14,
top 49,
bottom 43,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 7,
top 44,
bottom 52,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 6,
top 43,
bottom 53,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 15,
top 50,
bottom 44,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 6,
top 34,
bottom 45,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 7,
top 35,
bottom 48,
below 77,
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,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
conformers {
{
x {
{ 46989, 10, -4 },
{ 805, 10, -2 },
{ 30233, 10, -4 },
{ 99067, 10, -4 },
{ 6189, 10, -3 },
{ 111105, 10, -4 },
{ 59028, 10, -4 },
{ 42922, 10, -4 },
{ 86378, 10, -4 },
{ 74623, 10, -4 },
{ 36199, 10, -4 },
{ 34301, 10, -4 },
{ 51056, 10, -4 },
{ 100936, 10, -4 },
{ 48858, 10, -4 },
{ 103134, 10, -4 },
{ 37854, 10, -4 },
{ 88591, 10, -4 },
{ 56125, 10, -4 },
{ 7241, 10, -3 },
{ 7112, 10, -3 },
{ 26166, 10, -4 },
{ 21098, 10, -4 },
{ 11215, 10, -3 },
{ 60073, 10, -4 },
{ 39369, 10, -4 },
{ 108202, 10, -4 },
{ 94999, 10, -4 },
{ 538, 10, -2 },
{ 89931, 10, -4 },
{ 146791, 10, -4 },
{ 94714, 10, -4 },
{ 538, 10, -2 },
{ 120811, 10, -4 },
{ 68733, 10, -4 },
{ 6246, 10, -3 },
{ 129471, 10, -4 },
{ 77393, 10, -4 },
{ 488, 10, -2 },
{ 588, 10, -2 },
{ 45709, 10, -4 },
{ 538, 10, -2 },
{ 96324, 10, -4 },
{ 44246, 10, -4 },
{ 103015, 10, -4 },
{ 49246, 10, -4 },
{ 101324, 10, -4 },
{ 50937, 10, -4 },
{ 11215, 10, -3 },
{ 60073, 10, -4 },
{ 64677, 10, -4 },
{ 45179, 10, -4 },
{ 97256, 10, -4 },
{ 6246, 10, -3 },
{ 45139, 10, -4 },
{ 120811, 10, -4 },
{ 129471, 10, -4 },
{ 68733, 10, -4 },
{ 77393, 10, -4 },
{ 45139, 10, -4 },
{ 138131, 10, -4 },
{ 86054, 10, -4 },
{ 538, 10, -2 },
{ 138131, 10, -4 },
{ 86054, 10, -4 },
{ 42676, 10, -4 },
{ 64923, 10, -4 },
{ 4474, 10, -3 },
{ 48275, 10, -4 },
{ 94102, 10, -4 },
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{ 66386, 10, -4 },
{ 40872, 10, -4 },
{ 40039, 10, -4 },
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{ 31591, 10, -4 },
{ 95039, 10, -4 },
{ 42962, 10, -4 },
{ 3977, 10, -3 },
{ 129471, 10, -4 },
{ 77393, 10, -4 },
{ 67829, 10, -4 },
{ 3977, 10, -3 },
{ 32838, 10, -4 },
{ 87943, 10, -4 },
{ 129471, 10, -4 },
{ 1435, 10, -2 },
{ 77393, 10, -4 },
{ 91423, 10, -4 },
{ 2, 10, 0 },
{ 2045, 10, -3 },
{ 10885, 10, -3 },
{ 98644, 10, -4 }
},
y {
{ -4014, 10, -4 },
{ -1924, 10, -4 },
{ -49216, 10, -4 },
{ 26053, 10, -4 },
{ 22722, 10, -4 },
{ -2387, 10, -4 },
{ -32454, 10, -4 },
{ 5121, 10, -4 },
{ -10014, 10, -4 },
{ 6166, 10, -4 },
{ 25812, 10, -4 },
{ -40081, 10, -4 },
{ -1315, 10, -3 },
{ -26182, 10, -4 },
{ -56249, 10, -4 },
{ 16917, 10, -4 },
{ -8082, 10, -4 },
{ 3954, 10, -4 },
{ 53, 10, -4 },
{ -7802, 10, -4 },
{ 386, 10, -2 },
{ -58352, 10, -4 },
{ -45149, 10, -4 },
{ -32333, 10, -4 },
{ -624, 10, -2 },
{ -53284, 10, -4 },
{ 3012, 10, -3 },
{ 35188, 10, -4 },
{ 686, 10, -2 },
{ 21985, 10, -4 },
{ -32333, 10, -4 },
{ -624, 10, -2 },
{ 386, 10, -2 },
{ -17333, 10, -4 },
{ -474, 10, -2 },
{ 536, 10, -2 },
{ -32333, 10, -4 },
{ -624, 10, -2 },
{ 13211, 10, -4 },
{ 13211, 10, -4 },
{ 22722, 10, -4 },
{ 286, 10, -2 },
{ -8969, 10, -4 },
{ -39036, 10, -4 },
{ -164, 10, -2 },
{ -30375, 10, -4 },
{ -308, 10, -4 },
{ -46467, 10, -4 },
{ -12333, 10, -4 },
{ -424, 10, -2 },
{ 5121, 10, -4 },
{ -2124, 10, -3 },
{ 8827, 10, -4 },
{ 436, 10, -2 },
{ 436, 10, -2 },
{ -27333, 10, -4 },
{ -12333, 10, -4 },
{ -574, 10, -2 },
{ -424, 10, -2 },
{ 536, 10, -2 },
{ -17333, 10, -4 },
{ -474, 10, -2 },
{ 586, 10, -2 },
{ -27333, 10, -4 },
{ -574, 10, -2 },
{ 14181, 10, -4 },
{ 14181, 10, -4 },
{ 28846, 10, -4 },
{ 31414, 10, -4 },
{ -14757, 10, -4 },
{ -33836, 10, -4 },
{ -20302, 10, -4 },
{ -25557, 10, -4 },
{ 451, 10, -3 },
{ -50369, 10, -4 },
{ -18524, 10, -4 },
{ -48591, 10, -4 },
{ 2403, 10, -4 },
{ -839, 10, -4 },
{ -1678, 10, -3 },
{ -24707, 10, -4 },
{ 13287, 10, -4 },
{ 536, 10, -3 },
{ 21663, 10, -4 },
{ -28098, 10, -4 },
{ -58164, 10, -4 },
{ 405, 10, -2 },
{ -6133, 10, -4 },
{ -362, 10, -2 },
{ 567, 10, -2 },
{ 567, 10, -2 },
{ -4437, 10, -4 },
{ 1012, 10, -3 },
{ -38533, 10, -4 },
{ -14233, 10, -4 },
{ -686, 10, -2 },
{ -443, 10, -2 },
{ -59, 10, -1 },
{ -38983, 10, -4 },
{ 36286, 10, -4 },
{ 40204, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
55,
57,
59,
60,
61,
62
},
aid2 {
54,
55,
56,
57,
58,
59,
54,
63,
56,
64,
58,
65,
8,
51,
11,
33,
9,
12,
14,
52,
53,
15,
34,
35,
60,
61,
62,
63,
64,
65
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 222, 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 28
},
{
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 '00000371F07BBE038000000000000000000000000001224480002040
80000000000000000000001E00100820000814E18006010003C007108840215650808000000002
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)-2-[[[(2R,3S,4R,
5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofura
n-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-tetrahydr
ofuran-2-yl]methyl 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)-2-[[[(2R,3S,4R,
5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl]ox
y-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]
[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-3-phosphonooxy-2-oxolany
l]methyl 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)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimi
din-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]ox
ymethyl]-4-hydroxyoxolan-3-yl]
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydr
oxy-3-phosphonooxyoxolan-2-yl]methyl 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)-2-[[[(2R,3S,4R,
5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]ox
y-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-y
l]methyl 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]-2-
[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-2-(phosph
onooxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-
3-yl]
[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-3-phosphon
ooxy-oxolan-2-yl]methyl 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)-2-[[[(2R,3S,4R
,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofu
ran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]
[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-tetrahyd
rofuran-2-yl]methyl 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/C27H36N6O28P4/c34-13-1-4-31(25(40)28-13)22-16(37)
19(59-63(46,47)48)11(57-22)8-54-64(49,50)61-21-12(58-24(18(21)39)33-6-3-15(36)
30-27(33)42)9-55-65(51,52)60-20-10(7-53-62(43,44)45)56-23(17(20)38)32-5-2-14(3
5)29-26(32)41/h1-6,10-12,16-24,37-39H,7-9H2,(H,49,50)(H,51,52)(H,28,34,40)(H,2
9,35,41)(H,30,36,42)(H2,43,44,45)(H2,46,47,48)/t10-,11-,12-,16-,17-,18-,19-,20
-,21-,22-,23-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SQGCRMKVOBPUGE-GDDMVZOWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -11, 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 "1016.05280250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H36N6O28P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1016.5"
},
{
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)O)OP(=O)(O)OCC3C(C(C
(O3)N4C=CC(=O)NC4=O)O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=O)NC6=O)O)OP(=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)O)
OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)OP(=O)(O)OC[C@@H]5[C
@H]([C@H]([C@@H](O5)N6C=CC(=O)NC6=O)O)OP(=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 { 482, 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 "1016.05280250"
}
},
count {
heavy-atom 65,
atom-chiral 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}