PC-Compounds ::= {
{
id {
id cid 70270985
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
25,
26,
26,
27,
29,
29,
30,
31
},
aid2 {
14,
15,
12,
45,
13,
46,
20,
53,
16,
19,
23,
14,
22,
24,
24,
25,
22,
30,
27,
31,
28,
30,
28,
57,
58,
13,
14,
32,
15,
33,
34,
20,
35,
17,
21,
36,
18,
37,
38,
19,
39,
40,
41,
42,
43,
44,
26,
27,
25,
47,
48,
49,
50,
28,
29,
51,
52,
31,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 14,
bottom 13,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 6,
bottom 12,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 20,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 17,
bottom 21,
below 36,
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
},
conformers {
{
x {
{ 44775, 10, -4 },
{ 19395, 10, -4 },
{ 32213, 10, -4 },
{ 62021, 10, -4 },
{ 30165, 10, -4 },
{ 32152, 10, -4 },
{ 32152, 10, -4 },
{ 1403, 10, -3 },
{ 46916, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 29395, 10, -4 },
{ 35287, 10, -4 },
{ 35259, 10, -4 },
{ 44792, 10, -4 },
{ 38255, 10, -4 },
{ 46345, 10, -4 },
{ 43255, 10, -4 },
{ 33255, 10, -4 },
{ 52892, 10, -4 },
{ 38255, 10, -4 },
{ 2269, 10, -3 },
{ 20654, 10, -4 },
{ 37988, 10, -4 },
{ 2269, 10, -3 },
{ 29595, 10, -4 },
{ 46916, 10, -4 },
{ 1403, 10, -3 },
{ 29595, 10, -4 },
{ 5369, 10, -4 },
{ 38255, 10, -4 },
{ 2659, 10, -3 },
{ 39678, 10, -4 },
{ 39635, 10, -4 },
{ 50311, 10, -4 },
{ 4378, 10, -3 },
{ 49445, 10, -4 },
{ 52009, 10, -4 },
{ 4932, 10, -3 },
{ 42607, 10, -4 },
{ 33903, 10, -4 },
{ 27191, 10, -4 },
{ 56368, 10, -4 },
{ 4844, 10, -3 },
{ 16304, 10, -4 },
{ 3637, 10, -3 },
{ 18739, 10, -4 },
{ 14758, 10, -4 },
{ 2257, 10, -3 },
{ 44188, 10, -4 },
{ 24226, 10, -4 },
{ 52285, 10, -4 },
{ 67043, 10, -4 },
{ 24226, 10, -4 },
{ 0, 10, 0 },
{ 38255, 10, -4 },
{ 866, 10, -3 },
{ 19399, 10, -4 }
},
y {
{ 43726, 10, -4 },
{ 4877, 10, -3 },
{ 66349, 10, -4 },
{ 55507, 10, -4 },
{ 133013, 10, -4 },
{ 31147, 10, -4 },
{ 15053, 10, -4 },
{ 331, 10, -2 },
{ 102135, 10, -4 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 48753, 10, -4 },
{ 56833, 10, -4 },
{ 40652, 10, -4 },
{ 53726, 10, -4 },
{ 127135, 10, -4 },
{ 133013, 10, -4 },
{ 142524, 10, -4 },
{ 142524, 10, -4 },
{ 5959, 10, -3 },
{ 117135, 10, -4 },
{ 281, 10, -2 },
{ 129923, 10, -4 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 112135, 10, -4 },
{ 112135, 10, -4 },
{ 131, 10, -2 },
{ 102135, 10, -4 },
{ 281, 10, -2 },
{ 97135, 10, -4 },
{ 54282, 10, -4 },
{ 61209, 10, -4 },
{ 36261, 10, -4 },
{ 50902, 10, -4 },
{ 12432, 10, -3 },
{ 127644, 10, -4 },
{ 135535, 10, -4 },
{ 143813, 10, -4 },
{ 14869, 10, -3 },
{ 14869, 10, -3 },
{ 143813, 10, -4 },
{ 64724, 10, -4 },
{ 63905, 10, -4 },
{ 54145, 10, -4 },
{ 70949, 10, -4 },
{ 135819, 10, -4 },
{ 128007, 10, -4 },
{ 124026, 10, -4 },
{ 231, 10, -2 },
{ 115235, 10, -4 },
{ 115235, 10, -4 },
{ 59142, 10, -4 },
{ 99035, 10, -4 },
{ 312, 10, -2 },
{ 90935, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
12,
13,
14,
15,
16,
21,
21,
22,
25,
26,
29
},
aid2 {
22,
24,
24,
25,
22,
30,
27,
31,
28,
30,
2,
3,
6,
20,
21,
26,
27,
25,
28,
29,
31
}
}
}
}
}
},
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 { 482, 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 10
},
{
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 4
},
{
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 3
},
{
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 '00000371E07BB800000000000000000000000000000162C480002C58
0000000000005801FE00001E00100800000C3CE19F063FF0BF4C1600A0033667640082802D3112
A009D8203874988B78E2C0D9D19E64086F8002DBC827F0B0820E00000000000000000000000000
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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetra
hydrofuran-3,4-diol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine"
},
{
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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxola
ne-3,4-diol;3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine"
},
{
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,3R,4S,5R)-2-(6-aminopurin-
9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3-[(2S)-1-methylpyrrolidin-2-yl
]pyridine"
},
{
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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxola
ne-3,4-diol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine"
},
{
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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxola
ne-3,4-diol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine"
},
{
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,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4
-diol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H13N5O4.C10H14N2/c11-8-5-9(13-2-12-8)15(3-14-5
)10-7(18)6(17)4(1-16)19-10;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-4,6-7,10,16-18H,
1H2,(H2,11,12,13);2,4,6,8,10H,3,5,7H2,1H3/t4-,6-,7-,10-;10-/m10/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GXDQRUABXSGKQL-ISFWSTNXSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.21245237"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H27N7O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCCC1C2=CN=CC=C2.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)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 "CN1CCC[C@H]1C2=CN=CC=C2.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]
([C@@H]([C@H](O3)CO)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 { 156, 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 "429.21245237"
}
},
count {
heavy-atom 31,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}