PC-Compounds ::= {
{
id {
id cid 440210
},
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
},
element {
p,
p,
p,
p,
p,
o,
o,
o,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
16,
17,
22,
23,
26,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
49,
50,
51,
52,
53,
56,
57
},
aid2 {
12,
14,
16,
18,
13,
15,
17,
19,
14,
20,
22,
24,
15,
21,
23,
25,
20,
21,
26,
27,
42,
44,
43,
45,
38,
70,
39,
71,
40,
72,
41,
73,
46,
47,
82,
83,
84,
85,
86,
42,
48,
50,
43,
49,
51,
50,
52,
51,
53,
48,
56,
49,
57,
54,
56,
55,
57,
54,
78,
79,
55,
80,
81,
39,
42,
58,
44,
59,
41,
43,
60,
45,
61,
62,
63,
46,
64,
47,
65,
66,
67,
68,
69,
52,
53,
74,
75,
54,
55,
76,
77
},
order {
single,
single,
single,
double,
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,
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 38,
above 8,
top 42,
bottom 39,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 9,
top 38,
bottom 44,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 10,
top 43,
bottom 41,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 11,
top 40,
bottom 45,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 28,
bottom 38,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 7,
top 29,
bottom 40,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 6,
top 39,
bottom 46,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 7,
top 41,
bottom 47,
below 65,
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
},
conformers {
{
x {
{ 153667, 10, -4 },
{ 84752, 10, -4 },
{ 136438, 10, -4 },
{ 10198, 10, -3 },
{ 119209, 10, -4 },
{ 188501, 10, -4 },
{ 59405, 10, -4 },
{ 191635, 10, -4 },
{ 170933, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 161767, 10, -4 },
{ 76651, 10, -4 },
{ 145566, 10, -4 },
{ 92852, 10, -4 },
{ 15953, 10, -3 },
{ 90615, 10, -4 },
{ 147803, 10, -4 },
{ 78888, 10, -4 },
{ 127309, 10, -4 },
{ 111109, 10, -4 },
{ 140521, 10, -4 },
{ 106063, 10, -4 },
{ 132355, 10, -4 },
{ 97897, 10, -4 },
{ 125073, 10, -4 },
{ 113345, 10, -4 },
{ 204393, 10, -4 },
{ 46783, 10, -4 },
{ 219682, 10, -4 },
{ 46783, 10, -4 },
{ 208197, 10, -4 },
{ 2866, 10, -3 },
{ 225152, 10, -4 },
{ 2, 10, 0 },
{ 236697, 10, -4 },
{ 2866, 10, -3 },
{ 188529, 10, -4 },
{ 179013, 10, -4 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 194393, 10, -4 },
{ 49889, 10, -4 },
{ 178996, 10, -4 },
{ 59422, 10, -4 },
{ 170895, 10, -4 },
{ 67523, 10, -4 },
{ 210243, 10, -4 },
{ 3732, 10, -3 },
{ 210215, 10, -4 },
{ 52619, 10, -4 },
{ 219742, 10, -4 },
{ 3732, 10, -3 },
{ 227197, 10, -4 },
{ 2866, 10, -3 },
{ 215652, 10, -4 },
{ 2, 10, 0 },
{ 194654, 10, -4 },
{ 173484, 10, -4 },
{ 4122, 10, -3 },
{ 54309, 10, -4 },
{ 197198, 10, -4 },
{ 54266, 10, -4 },
{ 179955, 10, -4 },
{ 64942, 10, -4 },
{ 167419, 10, -4 },
{ 175348, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 187495, 10, -4 },
{ 171592, 10, -4 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 208278, 10, -4 },
{ 58819, 10, -4 },
{ 214384, 10, -4 },
{ 14631, 10, -4 },
{ 241319, 10, -4 },
{ 237965, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 156999, 10, -4 },
{ 88084, 10, -4 },
{ 136885, 10, -4 },
{ 102428, 10, -4 },
{ 122541, 10, -4 }
},
y {
{ 15701, 10, -4 },
{ 8578, 10, -4 },
{ 1392, 10, -3 },
{ 10359, 10, -4 },
{ 12139, 10, -4 },
{ 20239, 10, -4 },
{ -9066, 10, -4 },
{ 45924, 10, -4 },
{ 39237, 10, -4 },
{ -4023, 10, -4 },
{ 13556, 10, -4 },
{ 21565, 10, -4 },
{ 2714, 10, -4 },
{ 9837, 10, -4 },
{ 14442, 10, -4 },
{ 76, 10, -2 },
{ 478, 10, -4 },
{ 23801, 10, -4 },
{ 16678, 10, -4 },
{ 18003, 10, -4 },
{ 6276, 10, -4 },
{ 23048, 10, -4 },
{ 19487, 10, -4 },
{ 4792, 10, -4 },
{ 123, 10, -3 },
{ 4039, 10, -4 },
{ 2024, 10, -3 },
{ 28301, 10, -4 },
{ -21645, 10, -4 },
{ 23275, 10, -4 },
{ -3774, 10, -3 },
{ 46127, 10, -4 },
{ -19693, 10, -4 },
{ 4967, 10, -3 },
{ -34693, 10, -4 },
{ 36758, 10, -4 },
{ -49693, 10, -4 },
{ 36419, 10, -4 },
{ 33345, 10, -4 },
{ -404, 10, -3 },
{ 404, 10, -3 },
{ 28319, 10, -4 },
{ -1214, 10, -3 },
{ 23345, 10, -4 },
{ 934, 10, -4 },
{ 17481, 10, -4 },
{ 6797, 10, -4 },
{ 36338, 10, -4 },
{ -24693, 10, -4 },
{ 20244, 10, -4 },
{ -29693, 10, -4 },
{ 33216, 10, -4 },
{ -34693, 10, -4 },
{ 39881, 10, -4 },
{ -39693, 10, -4 },
{ 52793, 10, -4 },
{ -24693, 10, -4 },
{ 37378, 10, -4 },
{ 3054, 10, -3 },
{ 1489, 10, -4 },
{ 8417, 10, -4 },
{ 2279, 10, -3 },
{ -16532, 10, -4 },
{ 1722, 10, -3 },
{ -1891, 10, -4 },
{ 12347, 10, -4 },
{ 13167, 10, -4 },
{ 11931, 10, -4 },
{ 11112, 10, -4 },
{ 50539, 10, -4 },
{ 45402, 10, -4 },
{ 1352, 10, -4 },
{ 18156, 10, -4 },
{ 14354, 10, -4 },
{ -29693, 10, -4 },
{ 58862, 10, -4 },
{ -21593, 10, -4 },
{ 40891, 10, -4 },
{ 30689, 10, -4 },
{ -52793, 10, -4 },
{ -52793, 10, -4 },
{ 1941, 10, -4 },
{ -5182, 10, -4 },
{ 28071, 10, -4 },
{ 24509, 10, -4 },
{ -1621, 10, -4 }
},
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-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
38,
39,
40,
41,
42,
43,
44,
45,
48,
49,
52,
53
},
aid2 {
48,
50,
49,
51,
50,
52,
51,
53,
48,
56,
49,
57,
54,
56,
55,
57,
8,
9,
10,
11,
28,
29,
46,
47,
52,
53,
54,
55
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 158, 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 "2021.10.14"
},
value ival 30
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value sval "bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-te
trahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-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 "2021.10.14"
},
value sval "bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-
oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "bis[[[(2R,3S,4R,5R)-5-(6-amino
purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphos
phoryl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxo
lan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl
)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen
phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "bis[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydro
furan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen
phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)1
9-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(
37,38)46-2-8-12(32)14(34)20(48-8)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)(H,43,44)(H2,21,23,25)(
H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OIMACDRJUANHTJ-XPWFQUROSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -94, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "916.01459758"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H29N10O22P5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "916.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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)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 "2021.10.14"
},
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)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 "2021.10.14"
},
value fval { 481, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "916.01459758"
}
},
count {
heavy-atom 57,
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 9
}
}
}