PC-Compounds ::= {
{
id {
id cid 69931170
},
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
},
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,
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,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
26,
26,
26
},
aid2 {
11,
14,
12,
36,
13,
37,
17,
44,
11,
15,
18,
15,
20,
16,
42,
43,
18,
25,
23,
25,
23,
51,
52,
12,
27,
13,
28,
14,
29,
17,
30,
16,
19,
31,
32,
33,
20,
21,
34,
35,
23,
22,
38,
39,
24,
40,
41,
26,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 5,
bottom 12,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 13,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 17,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
top 15,
bottom 19,
below 31,
parity any,
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
},
conformers {
{
x {
{ 44026, 10, -4 },
{ 67485, 10, -4 },
{ 67523, 10, -4 },
{ 37066, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 59405, 10, -4 },
{ 59422, 10, -4 },
{ 49917, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 46844, 10, -4 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 92619, 10, -4 },
{ 2, 10, 0 },
{ 97619, 10, -4 },
{ 54266, 10, -4 },
{ 64934, 10, -4 },
{ 58463, 10, -4 },
{ 43795, 10, -4 },
{ 59519, 10, -4 },
{ 52985, 10, -4 },
{ 47071, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 73154, 10, -4 },
{ 66886, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 76793, 10, -4 },
{ 83695, 10, -4 },
{ 73819, 10, -4 },
{ 64519, 10, -4 },
{ 3516, 10, -3 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 14631, 10, -4 },
{ 92249, 10, -4 },
{ 100719, 10, -4 },
{ 102988, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 1158, 10, -3 },
{ 662, 10, -4 },
{ 22418, 10, -4 },
{ 31272, 10, -4 },
{ -6025, 10, -4 },
{ -2212, 10, -3 },
{ -22733, 10, -4 },
{ -4072, 10, -4 },
{ -19072, 10, -4 },
{ -34072, 10, -4 },
{ 348, 10, -3 },
{ 6554, 10, -4 },
{ 16554, 10, -4 },
{ 1966, 10, -3 },
{ -14072, 10, -4 },
{ -14072, 10, -4 },
{ 29176, 10, -4 },
{ -9072, 10, -4 },
{ -5412, 10, -4 },
{ -19072, 10, -4 },
{ -5412, 10, -4 },
{ -14072, 10, -4 },
{ -24072, 10, -4 },
{ -14072, 10, -4 },
{ -9072, 10, -4 },
{ -22733, 10, -4 },
{ -911, 10, -4 },
{ 9359, 10, -4 },
{ 22679, 10, -4 },
{ 20641, 10, -4 },
{ -19442, 10, -4 },
{ 30029, 10, -4 },
{ 35372, 10, -4 },
{ 694, 10, -4 },
{ -3292, 10, -4 },
{ 3174, 10, -4 },
{ 28585, 10, -4 },
{ -3292, 10, -4 },
{ 694, 10, -4 },
{ -16193, 10, -4 },
{ -20178, 10, -4 },
{ -22733, 10, -4 },
{ -28102, 10, -4 },
{ 37172, 10, -4 },
{ -11952, 10, -4 },
{ -7967, 10, -4 },
{ -5972, 10, -4 },
{ -25833, 10, -4 },
{ -28102, 10, -4 },
{ -19633, 10, -4 },
{ -37172, 10, -4 },
{ -37172, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
8,
8,
9,
9,
11,
12,
13,
14,
16,
18,
20
},
aid2 {
15,
18,
15,
20,
18,
25,
23,
25,
5,
2,
3,
17,
7,
20,
23
}
}
}
}
}
},
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 { 461, 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 5
},
{
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 7
},
{
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 '00000371E07BB8000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000083CE1970607F0BF4C1600A0010661640080802D1110
A00150A038541083580240C8401E44080F1002D30021F0B0020000000000000000000000000000
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-amino-8-(1-aminohexyl)purin-9-yl]-5-(hy
droxymethyl)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-amino-8-(1-aminohexyl)-9-purinyl]-5-(hy
droxymethyl)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-amino-8-(1-
aminohexyl)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-amino-8-(1-aminohexyl)purin-9-yl]-5-(hy
droxymethyl)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-azanyl-8-(1-azanylhexyl)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,3R,4S,5R)-2-[6-amino-8-(1-aminohexyl)purin-9-yl]-5-met
hylol-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/C16H26N6O4/c1-2-3-4-5-8(17)14-21-10-13(18)19-7-20
-15(10)22(14)16-12(25)11(24)9(6-23)26-16/h7-9,11-12,16,23-25H,2-6,17H2,1H3,(H2
,18,19,20)/t8?,9-,11-,12-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZQFPMCPOVYWLFD-LFGPTEPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 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 "366.20155333"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H26N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.42"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC(C1=NC2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC(C1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O
)O)N)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 { 166, 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 "366.20155333"
}
},
count {
heavy-atom 26,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}