PC-Compounds ::= {
{
id {
id cid 71507519
},
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,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162
},
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,
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,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 26,
value 1
},
{
aid 31,
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,
13,
16,
18,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
38,
39,
41,
42,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72
},
aid2 {
8,
9,
10,
11,
9,
12,
13,
14,
12,
15,
16,
17,
15,
18,
19,
44,
34,
35,
32,
79,
33,
80,
36,
85,
86,
99,
102,
34,
37,
38,
38,
39,
37,
41,
40,
41,
40,
83,
84,
26,
48,
31,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
33,
34,
73,
35,
74,
75,
36,
76,
77,
78,
39,
81,
40,
82,
43,
44,
87,
88,
45,
89,
90,
91,
92,
46,
93,
94,
47,
95,
96,
48,
97,
98,
100,
101,
61,
103,
104,
62,
105,
106,
63,
107,
108,
64,
109,
110,
65,
111,
112,
66,
113,
114,
67,
115,
116,
68,
117,
118,
69,
119,
120,
70,
121,
122,
71,
123,
124,
72,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
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,
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,
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,
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 32,
above 6,
top 34,
bottom 33,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 7,
top 32,
bottom 35,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 20,
bottom 32,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 5,
top 33,
bottom 36,
below 76,
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,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162
},
conformers {
{
x {
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{ 18718, 10, -3 },
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{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 1093, 10, -3 },
{ 866, 10, -3 },
{ 1713, 10, -3 }
},
y {
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{ 66713, 10, -4 },
{ 43726, 10, -4 },
{ 4877, 10, -3 },
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{ 331, 10, -2 },
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{ 22145, 10, -3 },
{ 171338, 10, -4 },
{ 121226, 10, -4 },
{ 12091, 10, -3 },
{ 65669, 10, -4 },
{ 48753, 10, -4 },
{ 56833, 10, -4 },
{ 40652, 10, -4 },
{ 53726, 10, -4 },
{ 5959, 10, -3 },
{ 281, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
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{ 6441, 10, -3 },
{ 6263, 10, -3 },
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{ 67972, 10, -4 },
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{ 22645, 10, -3 },
{ 21145, 10, -3 },
{ 176338, 10, -4 },
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{ 22145, 10, -3 },
{ 22145, 10, -3 },
{ 20645, 10, -3 },
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{ 106226, 10, -4 },
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{ 12091, 10, -3 },
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{ 36261, 10, -4 },
{ 50902, 10, -4 },
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{ 63905, 10, -4 },
{ 54145, 10, -4 },
{ 70949, 10, -4 },
{ 231, 10, -2 },
{ 312, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 47611, 10, -4 },
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{ 2312, 10, -2 },
{ 2312, 10, -2 },
{ 2312, 10, -2 },
{ 2312, 10, -2 },
{ 205624, 10, -4 },
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{ 1054, 10, -2 },
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{ 130659, 10, -4 },
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{ 216081, 10, -4 },
{ 21835, 10, -3 },
{ 226819, 10, -4 },
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{ 21835, 10, -3 },
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{ 20335, 10, -3 },
{ 201081, 10, -4 },
{ 165969, 10, -4 },
{ 168238, 10, -4 },
{ 176707, 10, -4 },
{ 176707, 10, -4 },
{ 168238, 10, -4 },
{ 165969, 10, -4 },
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{ 153238, 10, -4 },
{ 150969, 10, -4 },
{ 115857, 10, -4 },
{ 118126, 10, -4 },
{ 126595, 10, -4 },
{ 126595, 10, -4 },
{ 118126, 10, -4 },
{ 115857, 10, -4 },
{ 111595, 10, -4 },
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{ 100857, 10, -4 },
{ 11554, 10, -3 },
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{ 11781, 10, -3 },
{ 11554, 10, -3 },
{ 111279, 10, -4 },
{ 10281, 10, -3 },
{ 10054, 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,
32,
33,
34,
35,
37,
39
},
aid2 {
37,
38,
38,
39,
37,
41,
40,
41,
6,
7,
20,
36,
39,
40
}
}
}
}
}
},
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 { 124, 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 25
},
{
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 30
},
{
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 '00000371F07FFC038000000000000000000000000001624000002C00
0000000000005801F800001E0818082000081CE9970607F0BF4C1710A2410661648080802D1110
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;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-ox
olanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]o
xy-(7-azidoheptyl)phosphinic acid;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-aminopu
rin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosph
oryl]oxy-hydroxyphosphoryl]oxy-(7-azidoheptyl)phosphinic
acid;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-dihydroxyoxola
n-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]o
xy-(7-azidoheptyl)phosphinic acid;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)o
xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-ph
osphoryl]oxy-(7-azidoheptyl)phosphinic acid;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-tetrahydrofu
ran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phospho
ryl]oxy-(7-azidoheptyl)phosphinic acid;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/C17H30N8O15P4.4C6H15N/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(2
8,29)7-5-3-1-2-4-6-23-24-19;4*1-4-7(5-2)6-3/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);4*4-6H2,1-3H3/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 "USBYVIWNJVSCJF-RPIDQJMYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1114.55990820"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H90N12O15P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1115.1"
},
{
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.CCN(CC)CC.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 "CCN(CC)CC.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)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 { 333, 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 "1114.55990820"
}
},
count {
heavy-atom 72,
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 5,
tautomers -1
}
}
}