PC-Compounds ::= {
{
id {
id cid 24867847
},
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
},
element {
p,
p,
p,
p,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 17,
value -1
},
{
aid 20,
value -1
},
{
aid 22,
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,
8,
9,
9,
10,
10,
11,
12,
15,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
39,
39,
40,
41,
41,
42,
42,
43,
43,
44,
45,
46,
47,
48,
49,
52,
53
},
aid2 {
11,
13,
15,
16,
12,
14,
17,
18,
13,
19,
20,
21,
14,
19,
22,
23,
38,
39,
40,
41,
34,
66,
35,
67,
36,
68,
37,
69,
42,
43,
78,
38,
44,
46,
40,
45,
47,
46,
48,
47,
49,
44,
52,
45,
53,
50,
52,
51,
53,
50,
74,
75,
51,
76,
77,
35,
38,
54,
39,
55,
37,
40,
56,
41,
57,
58,
42,
59,
60,
43,
61,
62,
63,
64,
65,
48,
49,
70,
71,
50,
51,
72,
73
},
order {
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single
}
},
stereo {
tetrahedral {
center 34,
above 7,
top 35,
bottom 38,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 8,
top 39,
bottom 34,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 9,
top 40,
bottom 37,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 10,
top 36,
bottom 41,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 5,
top 34,
bottom 24,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 5,
top 42,
bottom 35,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 6,
top 25,
bottom 36,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 6,
top 37,
bottom 43,
below 61,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 136438, 10, -4 },
{ 10198, 10, -3 },
{ 119209, 10, -4 },
{ 59405, 10, -4 },
{ 171464, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 179786, 10, -4 },
{ 158153, 10, -4 },
{ 76651, 10, -4 },
{ 145566, 10, -4 },
{ 92852, 10, -4 },
{ 127309, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 140521, 10, -4 },
{ 132355, 10, -4 },
{ 111109, 10, -4 },
{ 106063, 10, -4 },
{ 97897, 10, -4 },
{ 125073, 10, -4 },
{ 113345, 10, -4 },
{ 46783, 10, -4 },
{ 188669, 10, -4 },
{ 46783, 10, -4 },
{ 202607, 10, -4 },
{ 2866, 10, -3 },
{ 196039, 10, -4 },
{ 2, 10, 0 },
{ 213359, 10, -4 },
{ 2866, 10, -3 },
{ 22202, 10, -3 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 174801, 10, -4 },
{ 164857, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 178884, 10, -4 },
{ 162795, 10, -4 },
{ 67523, 10, -4 },
{ 153667, 10, -4 },
{ 3732, 10, -3 },
{ 196039, 10, -4 },
{ 52619, 10, -4 },
{ 19272, 10, -3 },
{ 3732, 10, -3 },
{ 204699, 10, -4 },
{ 2866, 10, -3 },
{ 213359, 10, -4 },
{ 2, 10, 0 },
{ 204699, 10, -4 },
{ 4122, 10, -3 },
{ 54309, 10, -4 },
{ 180993, 10, -4 },
{ 158871, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 180499, 10, -4 },
{ 162481, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 157142, 10, -4 },
{ 149214, 10, -4 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 176676, 10, -4 },
{ 160059, 10, -4 },
{ 58819, 10, -4 },
{ 18962, 10, -3 },
{ 14631, 10, -4 },
{ 204699, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 227389, 10, -4 },
{ 22202, 10, -3 },
{ 88084, 10, -4 }
},
y {
{ 2345, 10, -3 },
{ 28792, 10, -4 },
{ 25231, 10, -4 },
{ 27012, 10, -4 },
{ 5806, 10, -4 },
{ 31475, 10, -4 },
{ 1085, 10, -3 },
{ 28428, 10, -4 },
{ 6973, 10, -4 },
{ 9285, 10, -4 },
{ 17586, 10, -4 },
{ 24709, 10, -4 },
{ 29314, 10, -4 },
{ 32875, 10, -4 },
{ 1535, 10, -3 },
{ 3155, 10, -3 },
{ 37921, 10, -4 },
{ 19664, 10, -4 },
{ 21148, 10, -4 },
{ 34359, 10, -4 },
{ 16102, 10, -4 },
{ 18911, 10, -4 },
{ 35112, 10, -4 },
{ -6773, 10, -4 },
{ 26833, 10, -4 },
{ -22868, 10, -4 },
{ 3488, 10, -3 },
{ -4821, 10, -4 },
{ 10162, 10, -4 },
{ -19821, 10, -4 },
{ 10162, 10, -4 },
{ -34821, 10, -4 },
{ 25162, 10, -4 },
{ 10832, 10, -4 },
{ 18912, 10, -4 },
{ 15642, 10, -4 },
{ 16705, 10, -4 },
{ 2732, 10, -4 },
{ 15806, 10, -4 },
{ 24771, 10, -4 },
{ 2649, 10, -3 },
{ 2167, 10, -3 },
{ 30573, 10, -4 },
{ -9821, 10, -4 },
{ 20162, 10, -4 },
{ -14821, 10, -4 },
{ 35911, 10, -4 },
{ -19821, 10, -4 },
{ 25162, 10, -4 },
{ -24821, 10, -4 },
{ 20162, 10, -4 },
{ -9821, 10, -4 },
{ 5162, 10, -4 },
{ 16361, 10, -4 },
{ 23289, 10, -4 },
{ 15956, 10, -4 },
{ 1832, 10, -3 },
{ -166, 10, -3 },
{ 12981, 10, -4 },
{ 30756, 10, -4 },
{ 32682, 10, -4 },
{ 26803, 10, -4 },
{ 25984, 10, -4 },
{ 35707, 10, -4 },
{ 34887, 10, -4 },
{ 16224, 10, -4 },
{ 33028, 10, -4 },
{ 1609, 10, -4 },
{ 3385, 10, -4 },
{ -14821, 10, -4 },
{ 4128, 10, -3 },
{ -6721, 10, -4 },
{ -1038, 10, -4 },
{ -37921, 10, -4 },
{ -37921, 10, -4 },
{ 22062, 10, -4 },
{ 31362, 10, -4 },
{ 969, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
34,
35,
36,
37,
38,
39,
40,
41,
44,
45,
48,
49
},
aid2 {
44,
46,
45,
47,
46,
48,
47,
49,
44,
52,
45,
53,
50,
52,
51,
53,
7,
8,
9,
10,
24,
42,
25,
43,
48,
49,
50,
51
}
}
}
}
}
},
charge -3,
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 { 149, 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 27
},
{
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 14
},
{
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 '00000371E07BFE03800000000000000000000000000162C489002C58
0000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
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 "[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]met
hoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] 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 "[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxol
anyl]methoxy-hydroxyphosphoryl]
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxido
phosphoryl]oxy-oxidophosphoryl] 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 "[[(2S,3R,4S,5S)-5-(6-aminopuri
n-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydr
oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] 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 "[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-
2-yl]methoxy-hydroxyphosphoryl]
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido
phosphoryl]oxy-oxidophosphoryl] 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-oxidanidyl-phosphoryl]
[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-o
xidanyl-phosphoryl]oxy-oxidanidyl-phosphoryl] 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 "[[(2S,3R,4S,5S)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofura
n-2-yl]methoxy-hydroxy-phosphoryl]
[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxi
do-phosphoryl]oxy-oxido-phosphoryl] 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/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)1
9-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8
-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H
,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,
8+,11-,12+,13-,14+,19-,20+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YOAHKNVSNCMZGQ-WGIMJHEJSA-K"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -85, 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 "833.02479160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H25N10O19P4-3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "833.4"
},
{
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)([O-])OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)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)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=
C(N=CN=C65)N)O)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 { 443, 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 "833.02479160"
}
},
count {
heavy-atom 53,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}