PC-Compounds ::= {
{
id {
id cid 70693395
},
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
},
element {
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,
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,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
23,
24,
24,
26,
26,
27
},
aid2 {
12,
15,
13,
39,
14,
40,
24,
50,
26,
53,
15,
20,
22,
17,
41,
42,
22,
23,
20,
27,
25,
27,
25,
51,
52,
13,
16,
28,
14,
29,
15,
30,
31,
17,
32,
33,
18,
34,
19,
35,
36,
21,
37,
38,
23,
24,
43,
44,
45,
25,
26,
46,
47,
48,
49
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 13,
bottom 16,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 14,
bottom 12,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 15,
bottom 13,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 6,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 16,
bottom 18,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 21,
bottom 26,
below 46,
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,
53
},
conformers {
{
x {
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 105065, 10, -4 },
{ 107121, 10, -4 },
{ 46783, 10, -4 },
{ 84752, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 59422, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 76651, 10, -4 },
{ 77679, 10, -4 },
{ 86808, 10, -4 },
{ 3732, 10, -3 },
{ 87836, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 96964, 10, -4 },
{ 2866, 10, -3 },
{ 97992, 10, -4 },
{ 2, 10, 0 },
{ 64942, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 76014, 10, -4 },
{ 71495, 10, -4 },
{ 76169, 10, -4 },
{ 92992, 10, -4 },
{ 88318, 10, -4 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 90411, 10, -4 },
{ 84114, 10, -4 },
{ 81652, 10, -4 },
{ 86326, 10, -4 },
{ 58819, 10, -4 },
{ 102624, 10, -4 },
{ 91808, 10, -4 },
{ 96482, 10, -4 },
{ 14631, 10, -4 },
{ 110724, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 107758, 10, -4 }
},
y {
{ 8252, 10, -4 },
{ 30874, 10, -4 },
{ 13296, 10, -4 },
{ -2164, 10, -4 },
{ -22058, 10, -4 },
{ -4327, 10, -4 },
{ 25896, 10, -4 },
{ -20422, 10, -4 },
{ -2375, 10, -4 },
{ -17374, 10, -4 },
{ -32374, 10, -4 },
{ 18252, 10, -4 },
{ 21358, 10, -4 },
{ 13278, 10, -4 },
{ 5178, 10, -4 },
{ 24116, 10, -4 },
{ 20032, 10, -4 },
{ 10085, 10, -4 },
{ 6002, 10, -4 },
{ -7375, 10, -4 },
{ -3945, 10, -4 },
{ -12374, 10, -4 },
{ -17374, 10, -4 },
{ -8028, 10, -4 },
{ -22374, 10, -4 },
{ -17975, 10, -4 },
{ -7375, 10, -4 },
{ 15427, 10, -4 },
{ 25735, 10, -4 },
{ 18807, 10, -4 },
{ 786, 10, -4 },
{ 2925, 10, -3 },
{ 2843, 10, -3 },
{ 26199, 10, -4 },
{ 10528, 10, -4 },
{ 4072, 10, -4 },
{ 5559, 10, -4 },
{ 12015, 10, -4 },
{ 35474, 10, -4 },
{ 1867, 10, -3 },
{ 23365, 10, -4 },
{ 32063, 10, -4 },
{ -3502, 10, -4 },
{ -9958, 10, -4 },
{ -12374, 10, -4 },
{ -1056, 10, -3 },
{ -17532, 10, -4 },
{ -23988, 10, -4 },
{ -4275, 10, -4 },
{ -4696, 10, -4 },
{ -35474, 10, -4 },
{ -35474, 10, -4 },
{ -28225, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
wavy
},
aid1 {
6,
6,
8,
8,
9,
9,
10,
10,
12,
13,
14,
15,
17,
20,
23,
24
},
aid2 {
20,
22,
22,
23,
20,
27,
25,
27,
16,
2,
3,
6,
7,
23,
25,
4
}
}
}
}
}
},
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 { 477, 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 10
},
{
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 6
},
{
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 '00000371E07BB8000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000083CE1970605F0BF4C1600A0010661640080802D1110
A00150A028541083580240C8401E44080F1002D30021B0D0A10000000000000000000000000000
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,3S,4R,5R)-2-(2-amino-6,7-dihydroxy-heptyl)-5-(6-aminop
urin-9-yl)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,3S,4R,5R)-2-(2-amino-6,7-dihydroxyheptyl)-5-(6-aminopu
rin-9-yl)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,3S,4R,5R)-2-(2-amino-6,7-d
ihydroxyheptyl)-5-(6-aminopurin-9-yl)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,3S,4R,5R)-2-(2-amino-6,7-dihydroxyheptyl)-5-(6-aminopu
rin-9-yl)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-aminopurin-9-yl)-5-[2-azanyl-6,7-bis(ox
idanyl)heptyl]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-adenin-9-yl-5-(2-amino-6,7-dihydroxy-hepty
l)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/C16H26N6O5/c17-8(2-1-3-9(24)5-23)4-10-12(25)13(26
)16(27-10)22-7-21-11-14(18)19-6-20-15(11)22/h6-10,12-13,16,23-26H,1-5,17H2,(H2
,18,19,20)/t8?,9?,10-,12-,13-,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 "IFSCNAAUPVZFBR-FDEMZPBOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -17, 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 "382.19646795"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H26N6O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.42"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CC(CCCC(CO)O)N)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 "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CC(CCCC
(CO)O)N)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 { 186, 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 "382.19646795"
}
},
count {
heavy-atom 27,
atom-chiral 6,
atom-chiral-def 4,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}