PC-Compounds ::= {
{
id {
id cid 71507520
},
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
},
element {
p,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 26,
value 1
},
{
aid 27,
value -1
}
}
},
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,
10,
14,
16,
18,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
34,
35,
37,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
43,
43,
43,
44,
44
},
aid2 {
8,
9,
10,
11,
12,
14,
15,
41,
9,
13,
16,
17,
12,
13,
18,
19,
30,
31,
28,
51,
29,
52,
32,
69,
72,
73,
74,
30,
33,
34,
34,
35,
33,
42,
36,
42,
36,
67,
68,
26,
44,
27,
29,
30,
45,
31,
46,
47,
32,
48,
49,
50,
35,
53,
36,
38,
39,
54,
55,
40,
56,
57,
41,
58,
59,
43,
60,
61,
62,
63,
64,
44,
65,
66,
70,
71
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 28,
above 6,
top 30,
bottom 29,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 28,
bottom 31,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 5,
top 20,
bottom 28,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 29,
bottom 32,
below 48,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 136438, 10, -4 },
{ 10198, 10, -3 },
{ 119209, 10, -4 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 127309, 10, -4 },
{ 111109, 10, -4 },
{ 140521, 10, -4 },
{ 132355, 10, -4 },
{ 106063, 10, -4 },
{ 97897, 10, -4 },
{ 125073, 10, -4 },
{ 113345, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 205353, 10, -4 },
{ 214481, 10, -4 },
{ 22361, 10, -3 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 162795, 10, -4 },
{ 170895, 10, -4 },
{ 153667, 10, -4 },
{ 180024, 10, -4 },
{ 145566, 10, -4 },
{ 2, 10, 0 },
{ 188124, 10, -4 },
{ 197252, 10, -4 },
{ 4122, 10, -3 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 159319, 10, -4 },
{ 167247, 10, -4 },
{ 174371, 10, -4 },
{ 166443, 10, -4 },
{ 157142, 10, -4 },
{ 149214, 10, -4 },
{ 176548, 10, -4 },
{ 184476, 10, -4 },
{ 14209, 10, -3 },
{ 150019, 10, -4 },
{ 14631, 10, -4 },
{ 1916, 10, -2 },
{ 183672, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 88084, 10, -4 },
{ 193777, 10, -4 },
{ 201705, 10, -4 },
{ 136885, 10, -4 },
{ 102428, 10, -4 },
{ 122541, 10, -4 }
},
y {
{ 20939, 10, -4 },
{ 26281, 10, -4 },
{ 2272, 10, -3 },
{ 245, 10, -2 },
{ 3295, 10, -4 },
{ 8338, 10, -4 },
{ 25917, 10, -4 },
{ 15075, 10, -4 },
{ 26803, 10, -4 },
{ 12839, 10, -4 },
{ 29039, 10, -4 },
{ 30364, 10, -4 },
{ 18637, 10, -4 },
{ 3541, 10, -3 },
{ 17153, 10, -4 },
{ 31848, 10, -4 },
{ 13591, 10, -4 },
{ 164, 10, -2 },
{ 32601, 10, -4 },
{ -9284, 10, -4 },
{ -25379, 10, -4 },
{ -7332, 10, -4 },
{ -22332, 10, -4 },
{ -37332, 10, -4 },
{ 33404, 10, -4 },
{ 29321, 10, -4 },
{ 25237, 10, -4 },
{ 8321, 10, -4 },
{ 16401, 10, -4 },
{ 221, 10, -4 },
{ 13294, 10, -4 },
{ 19158, 10, -4 },
{ -12332, 10, -4 },
{ -17332, 10, -4 },
{ -22332, 10, -4 },
{ -27332, 10, -4 },
{ 23979, 10, -4 },
{ 29842, 10, -4 },
{ 28062, 10, -4 },
{ 25759, 10, -4 },
{ 22198, 10, -4 },
{ -12332, 10, -4 },
{ 31623, 10, -4 },
{ 2754, 10, -3 },
{ 1385, 10, -3 },
{ 20778, 10, -4 },
{ -4171, 10, -4 },
{ 1047, 10, -3 },
{ 24292, 10, -4 },
{ 23473, 10, -4 },
{ 13713, 10, -4 },
{ 30517, 10, -4 },
{ -17332, 10, -4 },
{ 18845, 10, -4 },
{ 19664, 10, -4 },
{ 34976, 10, -4 },
{ 34157, 10, -4 },
{ 33196, 10, -4 },
{ 32376, 10, -4 },
{ 20625, 10, -4 },
{ 21445, 10, -4 },
{ 17064, 10, -4 },
{ 17883, 10, -4 },
{ -9232, 10, -4 },
{ 36757, 10, -4 },
{ 35938, 10, -4 },
{ -40432, 10, -4 },
{ -40432, 10, -4 },
{ 7179, 10, -4 },
{ 22406, 10, -4 },
{ 23225, 10, -4 },
{ 40432, 10, -4 },
{ 3687, 10, -3 },
{ 1074, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
21,
22,
22,
23,
23,
28,
29,
30,
31,
33,
35
},
aid2 {
33,
34,
34,
35,
33,
42,
36,
42,
6,
7,
20,
32,
35,
36
}
}
}
}
}
},
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 { 121, 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 21
},
{
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 7
},
{
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 '00000371E07BFC038000000000000000000000000001624000002C00
0000000000005801F800001E0818082000081CE9970605F0BF4C1710A2410661648080802D1110
A001502028541083580240C8401E44080F0002D30021F0B0020000000000000000000000000000
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-(6-aminopurin-9-yl)-3,4-dihydroxy-tetr
ahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy
-phosphoryl]oxy-(7-azidoheptyl)phosphinic acid"
},
{
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-(6-aminopurin-9-yl)-3,4-dihydroxy-2-ox
olanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]o
xy-(7-azidoheptyl)phosphinic acid"
},
{
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-(6-aminopu
rin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosph
oryl]oxy-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic acid"
},
{
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-(6-aminopurin-9-yl)-3,4-dihydroxyoxola
n-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]o
xy-(7-azidoheptyl)phosphinic acid"
},
{
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-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o
xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-ph
osphoryl]oxy-(7-azidoheptyl)phosphinic acid"
},
{
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-adenin-9-yl-3,4-dihydroxy-tetrahydrofu
ran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phospho
ryl]oxy-(7-azidoheptyl)phosphinic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H30N8O15P4/c18-15-12-16(21-9-20-15)25(10-22-12
)17-14(27)13(26)11(37-17)8-36-42(30,31)39-44(34,35)40-43(32,33)38-41(28,29)7-5
-3-1-2-4-6-23-24-19/h9-11,13-14,17,26-27H,1-8H2,(H,28,29)(H,30,31)(H,32,33)(H,
34,35)(H2,18,20,21)/t11-,13-,14-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OWVBGDYBIJTELO-LSCFUAHRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -34, 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 "710.07811027"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H30N8O15P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "710.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)
(O)OP(=O)(CCCCCCCN=[N+]=[N-])O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
(O)OP(=O)(O)OP(=O)(O)OP(=O)(CCCCCCCN=[N+]=[N-])O)O)O)N"
},
{
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 { 32, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "710.07811027"
}
},
count {
heavy-atom 44,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}