PC-Compounds ::= {
{
id {
id cid 71450937
},
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,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
11,
13,
10,
36,
12,
37,
14,
53,
11,
15,
16,
16,
17,
15,
27,
22,
24,
54,
22,
27,
11,
12,
30,
31,
13,
32,
14,
33,
34,
35,
17,
38,
22,
19,
20,
39,
40,
21,
41,
42,
23,
43,
44,
25,
45,
46,
24,
47,
48,
49,
50,
26,
51,
52,
28,
55,
56,
57,
29,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 12,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 5,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 14,
below 33,
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 {
{ 94046, 10, -4 },
{ 68666, 10, -4 },
{ 81485, 10, -4 },
{ 111292, 10, -4 },
{ 81424, 10, -4 },
{ 81424, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 78666, 10, -4 },
{ 8453, 10, -3 },
{ 84558, 10, -4 },
{ 94064, 10, -4 },
{ 102164, 10, -4 },
{ 71962, 10, -4 },
{ 8726, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 75861, 10, -4 },
{ 78405, 10, -4 },
{ 78436, 10, -4 },
{ 99583, 10, -4 },
{ 10564, 10, -3 },
{ 97711, 10, -4 },
{ 65576, 10, -4 },
{ 85641, 10, -4 },
{ 9346, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 116314, 10, -4 },
{ 68671, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 49272, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 }
},
y {
{ 44202, 10, -4 },
{ 49246, 10, -4 },
{ 66824, 10, -4 },
{ 55982, 10, -4 },
{ 31623, 10, -4 },
{ 15528, 10, -4 },
{ 33576, 10, -4 },
{ 3575, 10, -4 },
{ 18576, 10, -4 },
{ 49228, 10, -4 },
{ 41128, 10, -4 },
{ 57308, 10, -4 },
{ 54202, 10, -4 },
{ 60066, 10, -4 },
{ 28575, 10, -4 },
{ 23575, 10, -4 },
{ 18576, 10, -4 },
{ -26425, 10, -4 },
{ -31425, 10, -4 },
{ -16424, 10, -4 },
{ -41424, 10, -4 },
{ 13576, 10, -4 },
{ -11424, 10, -4 },
{ -1425, 10, -4 },
{ -46424, 10, -4 },
{ -56424, 10, -4 },
{ 28575, 10, -4 },
{ -61424, 10, -4 },
{ -71424, 10, -4 },
{ 54757, 10, -4 },
{ 40169, 10, -4 },
{ 58289, 10, -4 },
{ 51377, 10, -4 },
{ 652, 10, -2 },
{ 6438, 10, -3 },
{ 5462, 10, -3 },
{ 71424, 10, -4 },
{ 23575, 10, -4 },
{ -32251, 10, -4 },
{ -25348, 10, -4 },
{ -25598, 10, -4 },
{ -32501, 10, -4 },
{ -10598, 10, -4 },
{ -17501, 10, -4 },
{ -47251, 10, -4 },
{ -40348, 10, -4 },
{ -17251, 10, -4 },
{ -10348, 10, -4 },
{ 4402, 10, -4 },
{ -2501, 10, -4 },
{ -40598, 10, -4 },
{ -47501, 10, -4 },
{ 59618, 10, -4 },
{ 475, 10, -4 },
{ -62251, 10, -4 },
{ -55348, 10, -4 },
{ 31676, 10, -4 },
{ -55598, 10, -4 },
{ -62501, 10, -4 },
{ -71424, 10, -4 },
{ -77624, 10, -4 },
{ -71424, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
9,
9,
10,
11,
12,
13,
15,
17
},
aid2 {
15,
16,
16,
17,
15,
27,
22,
27,
2,
5,
3,
14,
17,
22
}
}
}
}
}
},
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 { 474, 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 12
},
{
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
0000000000005801F800001E0010080000081CE1970607F0BFCC1600A0010661640080802D1110
A00150A028541083580240C8401E44080F1002D30021F0B0820000000000000000000000000000
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-(decylamino)purin-9-yl]-5-(hydroxymethy
l)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,4S,5R)-2-[6-(decylamino)-9-purinyl]-5-(hydroxymethy
l)oxolane-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,4S,5R)-2-[6-(decylamino
)purin-9-yl]-5-(hydroxymethyl)oxolane-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,4S,5R)-2-[6-(decylamino)purin-9-yl]-5-(hydroxymethy
l)oxolane-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,4S,5R)-2-[6-(decylamino)purin-9-yl]-5-(hydroxymethy
l)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,4S,5R)-2-[6-(decylamino)purin-9-yl]-5-methylol-tetr
ahydrofuran-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/c1-2-3-4-5-6-7-8-9-10-21-18-15-19(23-1
2-22-18)25(13-24-15)20-17(28)16(27)14(11-26)29-20/h12-14,16-17,20,26-28H,2-11H
2,1H3,(H,21,22,23)/t14-,16-,17-,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 "GZFLOSJRKROOQT-WVSUBDOOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "CCCCCCCCCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)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 "CCCCCCCCCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](
O3)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 { 126, 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 "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
}
}
}