PC-Compounds ::= {
{
id {
id cid 71269743
},
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 {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
18,
19,
16,
39,
17,
40,
20,
45,
24,
52,
25,
53,
26,
55,
27,
56,
30,
62,
18,
21,
22,
22,
23,
21,
31,
28,
31,
29,
32,
54,
28,
57,
58,
17,
18,
33,
19,
34,
35,
20,
36,
37,
38,
23,
41,
28,
25,
26,
42,
27,
43,
29,
44,
30,
46,
47,
48,
49,
50,
51,
59,
60,
61
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 2,
top 18,
bottom 17,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 16,
bottom 19,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 10,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 20,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 5,
top 25,
bottom 26,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 24,
bottom 27,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 29,
bottom 24,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 25,
bottom 30,
below 46,
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 {
{ 51264, 10, -4 },
{ 25884, 10, -4 },
{ 38702, 10, -4 },
{ 6851, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 38641, 10, -4 },
{ 38641, 10, -4 },
{ 20519, 10, -4 },
{ 11858, 10, -4 },
{ 1403, 10, -3 },
{ 20519, 10, -4 },
{ 35884, 10, -4 },
{ 41776, 10, -4 },
{ 41748, 10, -4 },
{ 51281, 10, -4 },
{ 59381, 10, -4 },
{ 29179, 10, -4 },
{ 44477, 10, -4 },
{ 29179, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 57331, 10, -4 },
{ 20519, 10, -4 },
{ 2269, 10, -3 },
{ 65991, 10, -4 },
{ 11858, 10, -4 },
{ 5369, 10, -4 },
{ 33079, 10, -4 },
{ 46167, 10, -4 },
{ 46124, 10, -4 },
{ 568, 10, -2 },
{ 62857, 10, -4 },
{ 54929, 10, -4 },
{ 22793, 10, -4 },
{ 42858, 10, -4 },
{ 50677, 10, -4 },
{ 4538, 10, -3 },
{ 5404, 10, -3 },
{ 3672, 10, -3 },
{ 73532, 10, -4 },
{ 51962, 10, -4 },
{ 18705, 10, -4 },
{ 26675, 10, -4 },
{ 69976, 10, -4 },
{ 62006, 10, -4 },
{ 6489, 10, -4 },
{ 34641, 10, -4 },
{ 5404, 10, -3 },
{ 1403, 10, -3 },
{ 25981, 10, -4 },
{ 627, 10, -2 },
{ 15149, 10, -4 },
{ 25888, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 80021, 10, -4 }
},
y {
{ 94912, 10, -4 },
{ 99956, 10, -4 },
{ 117534, 10, -4 },
{ 106693, 10, -4 },
{ 31, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 82333, 10, -4 },
{ 66238, 10, -4 },
{ 84286, 10, -4 },
{ 69286, 10, -4 },
{ 181, 10, -2 },
{ 54286, 10, -4 },
{ 99938, 10, -4 },
{ 108018, 10, -4 },
{ 91838, 10, -4 },
{ 104912, 10, -4 },
{ 110776, 10, -4 },
{ 79286, 10, -4 },
{ 74286, 10, -4 },
{ 69286, 10, -4 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 64286, 10, -4 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 79286, 10, -4 },
{ 131, 10, -2 },
{ 105468, 10, -4 },
{ 112395, 10, -4 },
{ 87446, 10, -4 },
{ 102088, 10, -4 },
{ 11591, 10, -3 },
{ 11509, 10, -3 },
{ 105331, 10, -4 },
{ 122135, 10, -4 },
{ 74286, 10, -4 },
{ 1, 10, 0 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 110328, 10, -4 },
{ 1, 10, 0 },
{ 8351, 10, -4 },
{ 8351, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 82386, 10, -4 },
{ 0, 10, 0 },
{ 312, 10, -2 },
{ 243, 10, -2 },
{ 312, 10, -2 },
{ 0, 10, 0 },
{ 51186, 10, -4 },
{ 51186, 10, -4 },
{ 18469, 10, -4 },
{ 1, 10, 0 },
{ 7731, 10, -4 },
{ 162, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
10,
10,
11,
11,
12,
12,
13,
13,
16,
17,
18,
19,
21,
23,
24,
25,
26,
27
},
aid2 {
21,
22,
22,
23,
21,
31,
28,
31,
2,
3,
10,
20,
23,
28,
5,
6,
7,
8
}
}
}
}
}
},
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 { 469, 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 14
},
{
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 10
},
{
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 8
},
{
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 '00000371E07BBC000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000081CE1970607F0BFCC1600A0010661640080802D1110
A00150A028541083580240C8401E44080F1002D30021F070060000000000000000000000000000
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;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol"
},
{
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;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol"
},
{
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;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol"
},
{
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;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol"
},
{
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;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol"
},
{
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;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol"
},
{
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.C7H17NO5/c11-8-5-9(13-2-12-8)15(3-14-5
)10-7(18)6(17)4(1-16)19-10;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-4,6-7,10,16-18H,1H
2,(H2,11,12,13);4-13H,2-3H2,1H3/t4-,6-,7-,10-;4-,5+,6+,7+/m10/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BMTAYPULHCCOLA-HTDNVCFESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.20742656"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H30N6O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNCC(C(C(C(CO)O)O)O)O.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 "CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.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 { 253, 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 "462.20742656"
}
},
count {
heavy-atom 32,
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 2,
tautomers -1
}
}
}