PC-Compounds ::= {
{
id {
id cid 71507448
},
atoms {
aid {
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2,
3,
4,
5,
6,
7,
8,
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61,
62,
63,
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68,
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119,
120,
121,
122,
123,
124,
125,
126,
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129,
130,
131,
132,
133
},
element {
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p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
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n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
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c,
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c,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 26,
value 1
},
{
aid 27,
value -1
}
}
},
bonds {
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1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
9,
12,
14,
15,
17,
17,
17,
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18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
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25,
25,
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28,
28,
28,
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30,
31,
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32,
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38,
38,
38,
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39,
39,
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40,
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54,
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56,
57,
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57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61
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aid2 {
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9,
10,
8,
11,
12,
13,
11,
14,
15,
16,
30,
31,
28,
68,
29,
69,
32,
74,
75,
40,
86,
30,
33,
34,
34,
35,
33,
37,
36,
37,
36,
72,
73,
26,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
27,
29,
30,
62,
31,
63,
64,
32,
65,
66,
67,
35,
70,
36,
71,
39,
40,
76,
77,
41,
78,
79,
80,
81,
42,
82,
83,
43,
84,
85,
87,
88,
53,
89,
90,
54,
91,
92,
55,
93,
94,
56,
95,
96,
57,
97,
98,
58,
99,
100,
59,
101,
102,
60,
103,
104,
61,
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107,
108,
109,
110,
111,
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113,
114,
115,
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117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133
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order {
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single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
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single,
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single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
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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
}
},
stereo {
tetrahedral {
center 28,
above 5,
top 30,
bottom 29,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 6,
top 28,
bottom 31,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 17,
bottom 28,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 29,
bottom 32,
below 65,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
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10,
11,
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13,
14,
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19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
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118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133
},
conformers {
{
x {
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},
y {
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{ 31, 10, -2 },
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{ 54145, 10, -4 },
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{ 0, 10, 0 },
{ 0, 10, 0 },
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{ 129513, 10, -4 },
{ 121044, 10, -4 },
{ 118775, 10, -4 },
{ 114513, 10, -4 },
{ 106044, 10, -4 },
{ 103775, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
19,
19,
20,
20,
28,
29,
30,
31,
33,
35
},
aid2 {
33,
34,
34,
35,
33,
37,
36,
37,
5,
6,
17,
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 { 107, 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 22
},
{
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 6
},
{
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 25
},
{
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 '00000371F07FFC030000000000000000000000000001624000002C00
0000000000005801F800001E0018082000081CE1970607F0BF4C1710A2410661648080802D1110
A001502028541083580240C8401E44080F0002D30021F070020000000000000000000000000000
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-tetrah
ydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [6-azidohexoxy(hydroxy)phosphoryl]
hydrogen phosphate;N,N-diethylethanamine"
},
{
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-oxol
anyl]methoxy-hydroxyphosphoryl] [6-azidohexoxy(hydroxy)phosphoryl] hydrogen
phosphate;N,N-diethylethanamine"
},
{
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-aminopuri
n-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[6-azidohexoxy(hydroxy)phosphoryl] hydrogen
phosphate;N,N-diethylethanamine"
},
{
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-dihydroxyoxolan-
2-yl]methoxy-hydroxyphosphoryl] [6-azidohexoxy(hydroxy)phosphoryl] hydrogen
phosphate;N,N-diethylethanamine"
},
{
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)oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl] [6-azidohexoxy(oxidanyl)phosphoryl]
hydrogen phosphate;N,N-diethylethanamine"
},
{
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-tetrahydrofura
n-2-yl]methoxy-hydroxy-phosphoryl] [6-azidohexoxy(hydroxy)phosphoryl] hydrogen
phosphate;triethylamine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H27N8O13P3.3C6H15N/c17-14-11-15(20-8-19-14)24(
9-21-11)16-13(26)12(25)10(35-16)7-34-39(29,30)37-40(31,32)36-38(27,28)33-6-4-2
-1-3-5-22-23-18;3*1-4-7(5-2)6-3/h8-10,12-13,16,25-26H,1-7H2,(H,27,28)(H,29,30)
(H,31,32)(H2,17,19,20);3*4-6H2,1-3H3/t10-,12-,13-,16-;;;/m1.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KUESHOUDBUSFDU-DXFKGKJZSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "935.45239239"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H72N11O13P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "935.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.C1=NC(=C2C(=N1)N(C=N2)C3C(C(
C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCN=[N+]=[N-])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 "CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.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)OCCCCCCN=[N+]=[N-])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 { 292, 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 "935.45239239"
}
},
count {
heavy-atom 61,
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 4,
tautomers -1
}
}
}