PC-Compounds ::= {
{
id {
id cid 70522706
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
27,
29
},
aid2 {
12,
13,
10,
42,
11,
43,
16,
49,
12,
21,
22,
22,
25,
21,
29,
28,
29,
28,
61,
62,
11,
12,
14,
13,
15,
30,
16,
31,
17,
32,
33,
18,
34,
35,
36,
37,
19,
38,
39,
20,
40,
41,
23,
44,
45,
24,
46,
47,
25,
48,
26,
50,
51,
27,
52,
53,
28,
54,
55,
56,
57,
58,
59,
60
},
order {
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,
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,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 12,
bottom 11,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 13,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 5,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 16,
below 31,
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 {
{ 44026, 10, -4 },
{ 62479, 10, -4 },
{ 69422, 10, -4 },
{ 37066, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 59405, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 49917, 10, -4 },
{ 69405, 10, -4 },
{ 62529, 10, -4 },
{ 46844, 10, -4 },
{ 7439, 10, -3 },
{ 72314, 10, -4 },
{ 8439, 10, -3 },
{ 75421, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 89375, 10, -4 },
{ 85206, 10, -4 },
{ 3732, 10, -3 },
{ 99375, 10, -4 },
{ 88312, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54266, 10, -4 },
{ 43795, 10, -4 },
{ 75235, 10, -4 },
{ 68339, 10, -4 },
{ 62324, 10, -4 },
{ 56391, 10, -4 },
{ 52985, 10, -4 },
{ 47071, 10, -4 },
{ 6856, 10, -3 },
{ 75456, 10, -4 },
{ 7252, 10, -3 },
{ 78452, 10, -4 },
{ 58322, 10, -4 },
{ 72532, 10, -4 },
{ 9022, 10, -3 },
{ 83324, 10, -4 },
{ 75215, 10, -4 },
{ 69283, 10, -4 },
{ 58819, 10, -4 },
{ 3516, 10, -3 },
{ 83546, 10, -4 },
{ 90441, 10, -4 },
{ 85412, 10, -4 },
{ 91344, 10, -4 },
{ 99364, 10, -4 },
{ 105575, 10, -4 },
{ 99386, 10, -4 },
{ 94206, 10, -4 },
{ 90239, 10, -4 },
{ 82419, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 557, 10, -3 },
{ -8973, 10, -4 },
{ 10526, 10, -4 },
{ 25262, 10, -4 },
{ -12036, 10, -4 },
{ -2813, 10, -3 },
{ -10083, 10, -4 },
{ -25083, 10, -4 },
{ -40083, 10, -4 },
{ 543, 10, -4 },
{ 10543, 10, -4 },
{ -2531, 10, -4 },
{ 1365, 10, -3 },
{ 526, 10, -4 },
{ 20048, 10, -4 },
{ 23166, 10, -4 },
{ -8143, 10, -4 },
{ 2211, 10, -3 },
{ -816, 10, -3 },
{ 31616, 10, -4 },
{ -15083, 10, -4 },
{ -20083, 10, -4 },
{ -16829, 10, -4 },
{ 33678, 10, -4 },
{ -25083, 10, -4 },
{ -16847, 10, -4 },
{ 43183, 10, -4 },
{ -30083, 10, -4 },
{ -15083, 10, -4 },
{ -6922, 10, -4 },
{ 1463, 10, -3 },
{ 2636, 10, -4 },
{ 6633, 10, -4 },
{ 26245, 10, -4 },
{ 20922, 10, -4 },
{ 24018, 10, -4 },
{ 29362, 10, -4 },
{ -10254, 10, -4 },
{ -14251, 10, -4 },
{ 15914, 10, -4 },
{ 21237, 10, -4 },
{ -13573, 10, -4 },
{ 1589, 10, -3 },
{ -605, 10, -3 },
{ -2053, 10, -4 },
{ 37812, 10, -4 },
{ 32489, 10, -4 },
{ -20083, 10, -4 },
{ 31162, 10, -4 },
{ -1894, 10, -3 },
{ -22937, 10, -4 },
{ 27481, 10, -4 },
{ 32804, 10, -4 },
{ -23047, 10, -4 },
{ -16857, 10, -4 },
{ -10647, 10, -4 },
{ 41257, 10, -4 },
{ 49076, 10, -4 },
{ 45109, 10, -4 },
{ -11983, 10, -4 },
{ -43183, 10, -4 },
{ -43183, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
10,
11,
12,
13,
21,
25
},
aid2 {
21,
22,
22,
25,
21,
29,
28,
29,
2,
3,
5,
16,
25,
28
}
}
}
}
}
},
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 { 529, 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 8
},
{
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 10
},
{
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 '00000371F07BB8000000000000000000000000000001624000002C00
0000000000005801F800001E00100800000C5CE1970607F0BF4C1600A0010661640080802D1110
A001502028541083580240C8401E44080F0002D30021F0F0E20E80000000000000000000000000
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,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-
dipentyl-tetrahydrofuran-3,4-diol"
},
{
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,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-
dipentyloxolane-3,4-diol"
},
{
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,4R,5R)-2-(6-aminopurin-
9-yl)-5-(hydroxymethyl)-3,4-dipentyloxolane-3,4-diol"
},
{
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,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-
dipentyloxolane-3,4-diol"
},
{
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,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-
dipentyl-oxolane-3,4-diol"
},
{
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,4R,5R)-2-adenin-9-yl-3,4-diamyl-5-methylol-tetrahyd
rofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H33N5O4/c1-3-5-7-9-19(27)14(11-26)29-18(20(19,
28)10-8-6-4-2)25-13-24-15-16(21)22-12-23-17(15)25/h12-14,18,26-28H,3-11H2,1-2H
3,(H2,21,22,23)/t14-,18-,19-,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UFXKBZIYOLYZGJ-DMSXTEQDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "407.25325455"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H33N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC1(C(OC(C1(CCCCC)O)N2C=NC3=C(N=CN=C32)N)CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC[C@]1([C@H](O[C@H]([C@]1(CCCCC)O)N2C=NC3=C(N=CN=C32)N
)CO)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 { 14, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.25325455"
}
},
count {
heavy-atom 29,
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 1,
tautomers -1
}
}
}