PC-Compounds ::= {
{
id {
id cid 70524183
},
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
},
element {
p,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
5,
5,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
29,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40
},
aid2 {
3,
4,
6,
7,
23,
25,
22,
26,
24,
47,
49,
32,
68,
33,
69,
34,
70,
35,
71,
36,
72,
37,
73,
38,
74,
39,
75,
40,
76,
25,
27,
28,
28,
29,
27,
31,
30,
31,
30,
51,
52,
23,
24,
41,
26,
42,
25,
43,
44,
45,
46,
29,
48,
30,
50,
35,
36,
53,
37,
38,
54,
39,
40,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
order {
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,
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 3,
top 24,
bottom 23,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 22,
bottom 26,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 5,
top 25,
bottom 22,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 17,
bottom 24,
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,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 78456, 10, -4 },
{ 105239, 10, -4 },
{ 87116, 10, -4 },
{ 78456, 10, -4 },
{ 108345, 10, -4 },
{ 68456, 10, -4 },
{ 73456, 10, -4 },
{ 111668, 10, -4 },
{ 2269, 10, -3 },
{ 111668, 10, -4 },
{ 128988, 10, -4 },
{ 94347, 10, -4 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 128988, 10, -4 },
{ 94347, 10, -4 },
{ 121075, 10, -4 },
{ 136373, 10, -4 },
{ 124849, 10, -4 },
{ 141797, 10, -4 },
{ 153364, 10, -4 },
{ 95776, 10, -4 },
{ 95776, 10, -4 },
{ 105239, 10, -4 },
{ 111075, 10, -4 },
{ 87116, 10, -4 },
{ 126911, 10, -4 },
{ 126911, 10, -4 },
{ 136416, 10, -4 },
{ 143859, 10, -4 },
{ 132292, 10, -4 },
{ 111668, 10, -4 },
{ 2269, 10, -3 },
{ 111668, 10, -4 },
{ 120328, 10, -4 },
{ 103007, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 120328, 10, -4 },
{ 103007, 10, -4 },
{ 96676, 10, -4 },
{ 96676, 10, -4 },
{ 111364, 10, -4 },
{ 113892, 10, -4 },
{ 83131, 10, -4 },
{ 91102, 10, -4 },
{ 104205, 10, -4 },
{ 124985, 10, -4 },
{ 65356, 10, -4 },
{ 131013, 10, -4 },
{ 157979, 10, -4 },
{ 154643, 10, -4 },
{ 106298, 10, -4 },
{ 1732, 10, -3 },
{ 106298, 10, -4 },
{ 124313, 10, -4 },
{ 116343, 10, -4 },
{ 106993, 10, -4 },
{ 99022, 10, -4 },
{ 35335, 10, -4 },
{ 27365, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 124313, 10, -4 },
{ 116342, 10, -4 },
{ 106993, 10, -4 },
{ 99022, 10, -4 },
{ 106298, 10, -4 },
{ 1732, 10, -3 },
{ 106298, 10, -4 },
{ 134357, 10, -4 },
{ 88978, 10, -4 },
{ 4538, 10, -3 },
{ 0, 10, 0 },
{ 134357, 10, -4 },
{ 88978, 10, -4 }
},
y {
{ 1975, 10, -3 },
{ 6702, 10, -4 },
{ 2475, 10, -3 },
{ 9749, 10, -4 },
{ 32302, 10, -4 },
{ 1975, 10, -3 },
{ 2841, 10, -3 },
{ 111229, 10, -4 },
{ 57165, 10, -4 },
{ 68403, 10, -4 },
{ 121229, 10, -4 },
{ 121229, 10, -4 },
{ 67165, 10, -4 },
{ 67165, 10, -4 },
{ 78403, 10, -4 },
{ 78403, 10, -4 },
{ 1475, 10, -3 },
{ 9749, 10, -4 },
{ 32582, 10, -4 },
{ 36154, 10, -4 },
{ 23262, 10, -4 },
{ 1975, 10, -3 },
{ 9749, 10, -4 },
{ 22797, 10, -4 },
{ 1475, 10, -3 },
{ 4749, 10, -4 },
{ 22797, 10, -4 },
{ 6702, 10, -4 },
{ 1969, 10, -3 },
{ 26369, 10, -4 },
{ 3926, 10, -3 },
{ 121229, 10, -4 },
{ 67165, 10, -4 },
{ 78403, 10, -4 },
{ 126229, 10, -4 },
{ 126229, 10, -4 },
{ 72165, 10, -4 },
{ 72165, 10, -4 },
{ 83403, 10, -4 },
{ 83403, 10, -4 },
{ 28202, 10, -4 },
{ 1297, 10, -4 },
{ 23759, 10, -4 },
{ 9226, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 36917, 10, -4 },
{ 809, 10, -4 },
{ 1438, 10, -3 },
{ 45327, 10, -4 },
{ 27403, 10, -4 },
{ 17195, 10, -4 },
{ 118129, 10, -4 },
{ 64065, 10, -4 },
{ 75303, 10, -4 },
{ 130979, 10, -4 },
{ 130979, 10, -4 },
{ 130979, 10, -4 },
{ 130979, 10, -4 },
{ 76914, 10, -4 },
{ 76914, 10, -4 },
{ 76914, 10, -4 },
{ 76914, 10, -4 },
{ 88153, 10, -4 },
{ 88153, 10, -4 },
{ 88153, 10, -4 },
{ 88153, 10, -4 },
{ 108129, 10, -4 },
{ 54065, 10, -4 },
{ 65303, 10, -4 },
{ 124329, 10, -4 },
{ 124329, 10, -4 },
{ 70265, 10, -4 },
{ 70265, 10, -4 },
{ 81503, 10, -4 },
{ 81503, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
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,
41,
42,
5,
17,
29,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 524, 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 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 12
},
{
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 7
},
{
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 '00000371F07BBC020000000000000000000000000001624000002C48
0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
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 "(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6
,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;glycerol"
},
{
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 "(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6
,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;propane-1,2,3-triol"
},
{
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 "(4aR,6R,7R,7aS)-
6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H
-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;propane-1,2,3-triol"
},
{
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 "(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6
,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;propane-1,2,3-triol"
},
{
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 "(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidany
lidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;propane-
1,2,3-triol"
},
{
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 "(4aR,6R,7R,7aS)-6-adenin-9-yl-2-hydroxy-2-keto-4a,6,7,7a-t
etrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;glycerol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H12N5O6P.3C3H8O3/c11-8-5-9(13-2-12-8)15(3-14-5
)10-6(16)7-4(20-10)1-19-22(17,18)21-7;3*4-1-3(6)2-5/h2-4,6-7,10,16H,1H2,(H,17,
18)(H2,11,12,13);3*3-6H,1-2H2/t4-,6-,7-,10-;;;/m1.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FDVOKPNJAKFBTK-MSQVLRTGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.19455246"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H36N5O15P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O.C(C(CO)O)O
.C(C(CO)O)O.C(C(CO)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 "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=
O)(O1)O.C(C(CO)O)O.C(C(CO)O)O.C(C(CO)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 { 337, 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 "605.19455246"
}
},
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 4,
tautomers -1
}
}
}