PC-Compounds ::= {
{
id {
id cid 71459956
},
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
},
element {
p,
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,
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,
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,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
17,
20,
21,
24,
25,
28,
29,
34,
35,
38,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
51,
52,
52,
53,
53,
56,
56,
57,
57,
58,
58,
59,
59
},
aid2 {
14,
18,
20,
22,
15,
19,
21,
23,
18,
26,
28,
30,
19,
27,
29,
31,
26,
32,
34,
36,
27,
33,
35,
37,
32,
33,
38,
39,
48,
50,
49,
51,
44,
74,
45,
75,
46,
76,
47,
77,
52,
53,
54,
55,
84,
85,
60,
61,
86,
87,
88,
89,
90,
50,
54,
56,
51,
55,
57,
54,
60,
80,
55,
61,
81,
46,
48,
62,
47,
49,
63,
50,
64,
51,
65,
52,
66,
53,
67,
68,
69,
70,
71,
72,
73,
58,
78,
59,
79,
60,
82,
61,
83
},
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,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 44,
above 10,
top 48,
bottom 46,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 11,
top 47,
bottom 49,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 12,
top 44,
bottom 50,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 13,
top 51,
bottom 45,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 8,
top 52,
bottom 44,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 9,
top 45,
bottom 53,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 8,
top 46,
bottom 40,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 9,
top 41,
bottom 47,
below 69,
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
},
conformers {
{
x {
{ 163848, 10, -4 },
{ 68909, 10, -4 },
{ 148025, 10, -4 },
{ 84732, 10, -4 },
{ 132201, 10, -4 },
{ 100555, 10, -4 },
{ 116378, 10, -4 },
{ 195549, 10, -4 },
{ 50298, 10, -4 },
{ 172948, 10, -4 },
{ 3133, 10, -3 },
{ 190549, 10, -4 },
{ 24608, 10, -4 },
{ 169725, 10, -4 },
{ 63031, 10, -4 },
{ 202797, 10, -4 },
{ 59529, 10, -4 },
{ 15797, 10, -3 },
{ 74787, 10, -4 },
{ 171938, 10, -4 },
{ 76999, 10, -4 },
{ 155757, 10, -4 },
{ 60819, 10, -4 },
{ 236681, 10, -4 },
{ 42208, 10, -4 },
{ 138079, 10, -4 },
{ 94677, 10, -4 },
{ 14907, 10, -3 },
{ 85778, 10, -4 },
{ 146979, 10, -4 },
{ 83687, 10, -4 },
{ 126324, 10, -4 },
{ 106433, 10, -4 },
{ 140292, 10, -4 },
{ 108645, 10, -4 },
{ 124111, 10, -4 },
{ 92465, 10, -4 },
{ 117424, 10, -4 },
{ 115333, 10, -4 },
{ 208149, 10, -4 },
{ 42208, 10, -4 },
{ 219739, 10, -4 },
{ 50868, 10, -4 },
{ 182458, 10, -4 },
{ 37208, 10, -4 },
{ 190549, 10, -4 },
{ 34118, 10, -4 },
{ 185549, 10, -4 },
{ 47208, 10, -4 },
{ 198639, 10, -4 },
{ 42208, 10, -4 },
{ 179671, 10, -4 },
{ 53086, 10, -4 },
{ 210228, 10, -4 },
{ 50868, 10, -4 },
{ 215581, 10, -4 },
{ 33548, 10, -4 },
{ 225091, 10, -4 },
{ 33548, 10, -4 },
{ 22717, 10, -3 },
{ 42208, 10, -4 },
{ 181488, 10, -4 },
{ 31085, 10, -4 },
{ 196073, 10, -4 },
{ 33148, 10, -4 },
{ 188363, 10, -4 },
{ 53332, 10, -4 },
{ 203023, 10, -4 },
{ 36684, 10, -4 },
{ 185243, 10, -4 },
{ 177962, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 171659, 10, -4 },
{ 33852, 10, -4 },
{ 185179, 10, -4 },
{ 2, 10, 0 },
{ 214292, 10, -4 },
{ 28179, 10, -4 },
{ 221028, 10, -4 },
{ 56238, 10, -4 },
{ 229699, 10, -4 },
{ 28179, 10, -4 },
{ 17129, 10, -3 },
{ 76351, 10, -4 },
{ 144054, 10, -4 },
{ 80762, 10, -4 },
{ 139644, 10, -4 },
{ 107997, 10, -4 },
{ 112408, 10, -4 }
},
y {
{ -3306, 10, -3 },
{ 9209, 10, -4 },
{ -26016, 10, -4 },
{ 2164, 10, -4 },
{ -18971, 10, -4 },
{ -4881, 10, -4 },
{ -11926, 10, -4 },
{ -48195, 10, -4 },
{ 33854, 10, -4 },
{ -60796, 10, -4 },
{ 16254, 10, -4 },
{ -73584, 10, -4 },
{ 36945, 10, -4 },
{ -41151, 10, -4 },
{ 17299, 10, -4 },
{ -77269, 10, -4 },
{ 49732, 10, -4 },
{ -2497, 10, -3 },
{ 1119, 10, -4 },
{ -27183, 10, -4 },
{ 15087, 10, -4 },
{ -38938, 10, -4 },
{ 3331, 10, -4 },
{ -70067, 10, -4 },
{ 79732, 10, -4 },
{ -27061, 10, -4 },
{ 3209, 10, -4 },
{ -35961, 10, -4 },
{ -7781, 10, -4 },
{ -1607, 10, -3 },
{ 12109, 10, -4 },
{ -1088, 10, -3 },
{ -12971, 10, -4 },
{ -13093, 10, -4 },
{ 997, 10, -4 },
{ -24848, 10, -4 },
{ -10759, 10, -4 },
{ -21871, 10, -4 },
{ -1981, 10, -4 },
{ -60796, 10, -4 },
{ 49732, 10, -4 },
{ -73668, 10, -4 },
{ 64732, 10, -4 },
{ -57706, 10, -4 },
{ 24344, 10, -4 },
{ -63584, 10, -4 },
{ 33854, 10, -4 },
{ -48195, 10, -4 },
{ 24344, 10, -4 },
{ -57706, 10, -4 },
{ 39732, 10, -4 },
{ -40105, 10, -4 },
{ 16254, 10, -4 },
{ -70578, 10, -4 },
{ 54732, 10, -4 },
{ -54105, 10, -4 },
{ 54732, 10, -4 },
{ -57195, 10, -4 },
{ 64732, 10, -4 },
{ -66976, 10, -4 },
{ 69732, 10, -4 },
{ -6383, 10, -3 },
{ 25314, 10, -4 },
{ -66399, 10, -4 },
{ 39978, 10, -4 },
{ -42671, 10, -4 },
{ 25314, 10, -4 },
{ -53322, 10, -4 },
{ 42547, 10, -4 },
{ -37387, 10, -4 },
{ -34146, 10, -4 },
{ 13536, 10, -4 },
{ 10294, 10, -4 },
{ -66861, 10, -4 },
{ 1059, 10, -3 },
{ -76684, 10, -4 },
{ 32796, 10, -4 },
{ -4804, 10, -3 },
{ 51632, 10, -4 },
{ -79732, 10, -4 },
{ 67832, 10, -4 },
{ -53046, 10, -4 },
{ 67832, 10, -4 },
{ -21016, 10, -4 },
{ 21253, 10, -4 },
{ -39605, 10, -4 },
{ -11426, 10, -4 },
{ -6927, 10, -4 },
{ 7163, 10, -4 },
{ -25515, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
40,
40,
41,
41,
42,
42,
43,
43,
44,
45,
46,
47,
48,
49,
50,
51,
56,
57,
58,
59
},
aid2 {
54,
56,
55,
57,
54,
60,
55,
61,
10,
11,
12,
13,
52,
53,
40,
41,
58,
59,
60,
61
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 202, 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 32
},
{
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 13
},
{
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 20
},
{
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 "[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran
-2-yl]methoxy-hydroxy-phosphoryl]oxy-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 "[[(2S,3R,4S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-
2-oxolanyl]methoxy-hydroxyphosphoryl]
[[[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]meth
oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyp
hosphoryl]oxy-hydroxyphosphoryl] 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 "[[(2S,3R,4S,5S)-5-(2,4-dioxopy
rimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[[[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3
,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hy
droxyphosphoryl]oxy-hydroxyphosphoryl]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 "[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyo
xolan-2-yl]methoxy-hydroxyphosphoryl]
[[[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]meth
oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyp
hosphoryl]oxy-hydroxyphosphoryl] 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 "[[(2S,3R,4S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3
,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[[[[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl
)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-
phosphoryl]oxy-oxidanyl-phosphoryl]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 "[[(2S,3R,4S,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy
-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[[[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofura
n-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphory
l]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/C18H29N4O32P7/c23-9-1-3-21(17(29)19-9)15-13(27)11
(25)7(47-15)5-45-55(31,32)49-57(35,36)51-59(39,40)53-61(43,44)54-60(41,42)52-5
8(37,38)50-56(33,34)46-6-8-12(26)14(28)16(48-8)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
,43,44)(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 "KUEVKDRCJQJOTF-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 { -124, 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 "1029.8928237"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H29N4O32P7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1030.2"
},
{
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)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)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 { 533, 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 "1029.8928237"
}
},
count {
heavy-atom 61,
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
}
}
}