PC-Compounds ::= {
{
id {
id cid 71067508
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
24,
27,
27,
27,
28,
28,
28
},
aid2 {
11,
14,
12,
48,
13,
49,
21,
50,
11,
22,
23,
15,
25,
46,
22,
25,
23,
24,
25,
26,
26,
27,
28,
12,
29,
13,
30,
14,
31,
21,
32,
16,
17,
33,
18,
34,
35,
19,
36,
37,
20,
38,
39,
20,
40,
41,
42,
43,
44,
45,
24,
47,
26,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 5,
bottom 12,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 13,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 14,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 21,
below 32,
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
},
conformers {
{
x {
{ 78666, 10, -4 },
{ 102126, 10, -4 },
{ 102164, 10, -4 },
{ 88189, 10, -4 },
{ 81424, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 81424, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 8453, 10, -3 },
{ 94046, 10, -4 },
{ 94064, 10, -4 },
{ 84558, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 81485, 10, -4 },
{ 71962, 10, -4 },
{ 8726, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 78405, 10, -4 },
{ 93066, 10, -4 },
{ 99583, 10, -4 },
{ 78436, 10, -4 },
{ 3732, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 77676, 10, -4 },
{ 76005, 10, -4 },
{ 45981, 10, -4 },
{ 9346, 10, -3 },
{ 107795, 10, -4 },
{ 107823, 10, -4 },
{ 86283, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 }
},
y {
{ 9869, 10, -4 },
{ -105, 10, -3 },
{ 20706, 10, -4 },
{ 34884, 10, -4 },
{ -7737, 10, -4 },
{ -5784, 10, -4 },
{ -5784, 10, -4 },
{ -23832, 10, -4 },
{ -20784, 10, -4 },
{ -35784, 10, -4 },
{ 1768, 10, -4 },
{ 4842, 10, -4 },
{ 14842, 10, -4 },
{ 17949, 10, -4 },
{ -10784, 10, -4 },
{ -5784, 10, -4 },
{ -20784, 10, -4 },
{ -10784, 10, -4 },
{ -25784, 10, -4 },
{ -20784, 10, -4 },
{ 27464, 10, -4 },
{ -10784, 10, -4 },
{ -15784, 10, -4 },
{ -20784, 10, -4 },
{ -10784, 10, -4 },
{ -25784, 10, -4 },
{ -40784, 10, -4 },
{ -40784, 10, -4 },
{ 809, 10, -4 },
{ -128, 10, -3 },
{ 12018, 10, -4 },
{ 18929, 10, -4 },
{ -4584, 10, -4 },
{ -1035, 10, -4 },
{ -1035, 10, -4 },
{ -2661, 10, -3 },
{ -19708, 10, -4 },
{ -4958, 10, -4 },
{ -11861, 10, -4 },
{ -30534, 10, -4 },
{ -30534, 10, -4 },
{ -19708, 10, -4 },
{ -2661, 10, -3 },
{ 32357, 10, -4 },
{ 24563, 10, -4 },
{ 416, 10, -4 },
{ -15784, 10, -4 },
{ 1462, 10, -4 },
{ 18174, 10, -4 },
{ 40784, 10, -4 },
{ -35415, 10, -4 },
{ -43884, 10, -4 },
{ -46154, 10, -4 },
{ -46154, 10, -4 },
{ -43884, 10, -4 },
{ -35415, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
wavy,
wedge-down,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
9,
11,
12,
13,
14,
22,
24
},
aid2 {
22,
23,
22,
25,
23,
24,
25,
26,
5,
2,
3,
21,
24,
26
}
}
}
}
}
},
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 { 522, 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 9
},
{
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 5
},
{
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 '00000371E07BB8000000000000000000000000000001624000003C40
0000000000005801F800001E0010080000083CE1970607F0BFCC1600A0010661640080802D1110
A00150A028541083580240C8401E44080F1002D30021F030020000000000000000000000000000
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,5R)-2-[2-(cyclohexylamino)-6-(dimethylamino)purin-9-yl
]-5-(hydroxymethyl)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,5R)-2-[2-(cyclohexylamino)-6-(dimethylamino)-9-purinyl
]-5-(hydroxymethyl)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,5R)-2-[2-(cyclohexylamino)-6-(dimethylam
ino)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,5R)-2-[2-(cyclohexylamino)-6-(dimethylamino)purin-9-yl
]-5-(hydroxymethyl)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,5R)-2-[2-(cyclohexylamino)-6-(dimethylamino)purin-9-yl
]-5-(hydroxymethyl)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,5R)-2-[2-(cyclohexylamino)-6-(dimethylamino)purin-9-yl
]-5-methylol-tetrahydrofuran-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/C18H28N6O4/c1-23(2)15-12-16(22-18(21-15)20-10-6-4
-3-5-7-10)24(9-19-12)17-14(27)13(26)11(8-25)28-17/h9-11,13-14,17,25-27H,3-8H2,
1-2H3,(H,20,21,22)/t11-,13?,14?,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OHUZEDJJIGGESA-PKNZVCHQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "392.21720340"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H28N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=NC(=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)NC4CCCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=NC(=NC2=C1N=CN2[C@H]3C(C([C@H](O3)CO)O)O)NC4CCCCC4"
},
{
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 { 129, 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 "392.21720340"
}
},
count {
heavy-atom 28,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}