PC-Compounds ::= {
{
id {
id cid 71507449
},
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
},
element {
p,
p,
p,
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,
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 23,
value 1
},
{
aid 24,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
9,
12,
13,
15,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
32,
34,
35,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40
},
aid2 {
7,
8,
9,
10,
8,
11,
13,
14,
11,
12,
15,
16,
27,
28,
25,
47,
26,
48,
29,
59,
39,
66,
67,
27,
30,
31,
31,
32,
30,
34,
33,
34,
33,
57,
58,
23,
40,
24,
26,
27,
41,
28,
42,
43,
29,
44,
45,
46,
32,
49,
33,
50,
36,
37,
51,
52,
38,
53,
54,
39,
55,
56,
40,
60,
61,
62,
63,
64,
65
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 25,
above 5,
top 27,
bottom 26,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 25,
bottom 28,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 17,
bottom 25,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 26,
bottom 29,
below 44,
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
},
conformers {
{
x {
{ 84752, 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 },
{ 111109, 10, -4 },
{ 127309, 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 },
{ 188124, 10, -4 },
{ 196224, 10, -4 },
{ 204325, 10, -4 },
{ 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 },
{ 2, 10, 0 },
{ 153667, 10, -4 },
{ 161767, 10, -4 },
{ 144538, 10, -4 },
{ 170895, 10, -4 },
{ 136438, 10, -4 },
{ 178996, 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 },
{ 14631, 10, -4 },
{ 150191, 10, -4 },
{ 158119, 10, -4 },
{ 165243, 10, -4 },
{ 157314, 10, -4 },
{ 148014, 10, -4 },
{ 140086, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 88084, 10, -4 },
{ 167419, 10, -4 },
{ 175348, 10, -4 },
{ 132962, 10, -4 },
{ 14089, 10, -3 },
{ 182471, 10, -4 },
{ 174543, 10, -4 },
{ 102428, 10, -4 },
{ 122541, 10, -4 }
},
y {
{ 1948, 10, -3 },
{ 2126, 10, -3 },
{ 23041, 10, -4 },
{ 1835, 10, -4 },
{ 6879, 10, -4 },
{ 24458, 10, -4 },
{ 13616, 10, -4 },
{ 25343, 10, -4 },
{ 11379, 10, -4 },
{ 2758, 10, -3 },
{ 17177, 10, -4 },
{ 28905, 10, -4 },
{ 30389, 10, -4 },
{ 12132, 10, -4 },
{ 14941, 10, -4 },
{ 31141, 10, -4 },
{ -10744, 10, -4 },
{ -26839, 10, -4 },
{ -8791, 10, -4 },
{ -23791, 10, -4 },
{ -38791, 10, -4 },
{ 30164, 10, -4 },
{ 36027, 10, -4 },
{ 41891, 10, -4 },
{ 6862, 10, -4 },
{ 14942, 10, -4 },
{ -1239, 10, -4 },
{ 11835, 10, -4 },
{ 17699, 10, -4 },
{ -13791, 10, -4 },
{ -18791, 10, -4 },
{ -23791, 10, -4 },
{ -28791, 10, -4 },
{ -13791, 10, -4 },
{ 26602, 10, -4 },
{ 32466, 10, -4 },
{ 30685, 10, -4 },
{ 28383, 10, -4 },
{ 24822, 10, -4 },
{ 34247, 10, -4 },
{ 12391, 10, -4 },
{ 19318, 10, -4 },
{ -563, 10, -3 },
{ 9011, 10, -4 },
{ 22833, 10, -4 },
{ 22013, 10, -4 },
{ 12254, 10, -4 },
{ 29058, 10, -4 },
{ -18791, 10, -4 },
{ -10691, 10, -4 },
{ 21468, 10, -4 },
{ 22288, 10, -4 },
{ 376, 10, -2 },
{ 36781, 10, -4 },
{ 35819, 10, -4 },
{ 35, 10, -1 },
{ -41891, 10, -4 },
{ -41891, 10, -4 },
{ 572, 10, -3 },
{ 23249, 10, -4 },
{ 24068, 10, -4 },
{ 19688, 10, -4 },
{ 20507, 10, -4 },
{ 39381, 10, -4 },
{ 38561, 10, -4 },
{ 35411, 10, -4 },
{ 9281, 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,
25,
26,
27,
28,
30,
32
},
aid2 {
30,
31,
31,
32,
30,
34,
33,
34,
5,
6,
17,
29,
32,
33
}
}
}
}
}
},
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 { 104, 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 19
},
{
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 16
},
{
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 '00000371E07BFC030000000000000000000000000001624000002C00
0000000000005801F800001E0018082000081CE1970605F0BF4C1710A2410661648080802D1110
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/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)33-6-4-2-1-3-5-2
2-23-18/h8-10,12-13,16,25-26H,1-7H2,(H,27,28)(H,29,30)(H,31,32)(H2,17,19,20)/t
10-,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 "JQUCSDNHXSQXHA-XNIJJKJLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -28, 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 "632.09104394"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H27N8O13P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "632.4"
},
{
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)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 "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 { 283, 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 "632.09104394"
}
},
count {
heavy-atom 40,
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
}
}
}