PC-Compounds ::= {
{
id {
id cid 71507522
},
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
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
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,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
29,
31,
32,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36
},
aid2 {
7,
8,
9,
10,
8,
11,
13,
14,
11,
12,
15,
16,
24,
25,
22,
43,
23,
44,
26,
49,
35,
61,
62,
24,
27,
28,
28,
29,
27,
31,
30,
31,
30,
47,
48,
23,
24,
37,
25,
38,
39,
26,
40,
41,
42,
29,
45,
30,
46,
33,
34,
50,
51,
35,
52,
53,
36,
54,
55,
56,
57,
58,
59,
60
},
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,
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
}
},
stereo {
tetrahedral {
center 22,
above 5,
top 24,
bottom 23,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 22,
bottom 25,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 17,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 23,
bottom 26,
below 40,
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
},
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 },
{ 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 },
{ 144538, 10, -4 },
{ 161767, 10, -4 },
{ 136438, 10, -4 },
{ 170895, 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 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 88084, 10, -4 },
{ 150191, 10, -4 },
{ 158119, 10, -4 },
{ 148014, 10, -4 },
{ 140086, 10, -4 },
{ 165243, 10, -4 },
{ 157314, 10, -4 },
{ 132962, 10, -4 },
{ 14089, 10, -3 },
{ 168364, 10, -4 },
{ 176555, 10, -4 },
{ 173427, 10, -4 },
{ 102428, 10, -4 },
{ 122541, 10, -4 }
},
y {
{ 2272, 10, -3 },
{ 245, 10, -2 },
{ 26281, 10, -4 },
{ 5075, 10, -4 },
{ 10119, 10, -4 },
{ 27698, 10, -4 },
{ 16856, 10, -4 },
{ 28584, 10, -4 },
{ 14619, 10, -4 },
{ 3082, 10, -3 },
{ 20417, 10, -4 },
{ 32145, 10, -4 },
{ 33629, 10, -4 },
{ 15372, 10, -4 },
{ 18181, 10, -4 },
{ 34381, 10, -4 },
{ -7504, 10, -4 },
{ -23598, 10, -4 },
{ -5551, 10, -4 },
{ -20551, 10, -4 },
{ -35551, 10, -4 },
{ 10102, 10, -4 },
{ 18182, 10, -4 },
{ 2002, 10, -4 },
{ 15075, 10, -4 },
{ 20939, 10, -4 },
{ -10551, 10, -4 },
{ -15551, 10, -4 },
{ -20551, 10, -4 },
{ -25551, 10, -4 },
{ -10551, 10, -4 },
{ 29842, 10, -4 },
{ 33926, 10, -4 },
{ 35706, 10, -4 },
{ 28062, 10, -4 },
{ 31623, 10, -4 },
{ 15631, 10, -4 },
{ 22558, 10, -4 },
{ -239, 10, -3 },
{ 12251, 10, -4 },
{ 26073, 10, -4 },
{ 25254, 10, -4 },
{ 15494, 10, -4 },
{ 32298, 10, -4 },
{ -15551, 10, -4 },
{ -7451, 10, -4 },
{ -38651, 10, -4 },
{ -38651, 10, -4 },
{ 896, 10, -3 },
{ 24708, 10, -4 },
{ 25528, 10, -4 },
{ 3906, 10, -3 },
{ 3824, 10, -3 },
{ 4084, 10, -3 },
{ 40021, 10, -4 },
{ 22928, 10, -4 },
{ 23747, 10, -4 },
{ 25964, 10, -4 },
{ 29092, 10, -4 },
{ 37283, 10, -4 },
{ 38651, 10, -4 },
{ 12521, 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,
22,
23,
24,
25,
27,
29
},
aid2 {
27,
28,
28,
29,
27,
31,
30,
31,
5,
6,
17,
26,
29,
30
}
}
}
}
}
},
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 { 888, 10, 0 }
},
{
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 17
},
{
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 13
},
{
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 '00000371E073BC030000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970607F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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] [hydroxy(pentoxy)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] [hydroxy(pentoxy)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]
[hydroxy(pentoxy)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] [hydroxy(pentoxy)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] [oxidanyl(pentoxy)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] [amoxy(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/C15H26N5O13P3/c1-2-3-4-5-29-34(23,24)32-36(27,28)
33-35(25,26)30-6-9-11(21)12(22)15(31-9)20-8-19-10-13(16)17-7-18-14(10)20/h7-9,
11-12,15,21-22H,2-6H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H2,16,17,18)/t9-,11-,12-
,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SUQZSZIZAZFXPJ-SDBHATRESA-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 "577.07399689"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H26N5O13P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "577.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=C
N=C32)N)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 "CCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H
](O1)N2C=NC3=C(N=CN=C32)N)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 { 268, 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 "577.07399689"
}
},
count {
heavy-atom 36,
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
}
}
}