PC-Compounds ::= {
{
id {
id cid 70089301
},
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
},
element {
o,
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,
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,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
28
},
aid2 {
12,
14,
11,
35,
13,
36,
15,
48,
25,
57,
12,
16,
17,
17,
18,
16,
27,
21,
24,
50,
21,
27,
12,
13,
29,
30,
14,
31,
15,
32,
33,
34,
18,
37,
21,
20,
22,
38,
39,
23,
40,
41,
24,
42,
43,
25,
44,
45,
46,
47,
26,
49,
28,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
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
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 6,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 11,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 5,
top 23,
bottom 26,
below 49,
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,
54,
55,
56,
57
},
conformers {
{
x {
{ 85386, 10, -4 },
{ 60006, 10, -4 },
{ 72824, 10, -4 },
{ 102632, 10, -4 },
{ 2, 10, 0 },
{ 72764, 10, -4 },
{ 72764, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 70006, 10, -4 },
{ 7587, 10, -3 },
{ 75898, 10, -4 },
{ 85403, 10, -4 },
{ 93504, 10, -4 },
{ 63301, 10, -4 },
{ 786, 10, -2 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 67201, 10, -4 },
{ 69745, 10, -4 },
{ 69776, 10, -4 },
{ 90923, 10, -4 },
{ 9698, 10, -3 },
{ 89051, 10, -4 },
{ 56916, 10, -4 },
{ 76981, 10, -4 },
{ 848, 10, -2 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 107654, 10, -4 },
{ 2866, 10, -3 },
{ 6001, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 40611, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 36702, 10, -4 },
{ 41746, 10, -4 },
{ 59324, 10, -4 },
{ 48482, 10, -4 },
{ -53924, 10, -4 },
{ 24123, 10, -4 },
{ 8028, 10, -4 },
{ 26075, 10, -4 },
{ -3925, 10, -4 },
{ 11076, 10, -4 },
{ 41728, 10, -4 },
{ 33628, 10, -4 },
{ 49808, 10, -4 },
{ 46702, 10, -4 },
{ 52566, 10, -4 },
{ 21075, 10, -4 },
{ 16076, 10, -4 },
{ 11076, 10, -4 },
{ -23925, 10, -4 },
{ -33924, 10, -4 },
{ 6075, 10, -4 },
{ -18924, 10, -4 },
{ -38924, 10, -4 },
{ -8925, 10, -4 },
{ -48924, 10, -4 },
{ -53924, 10, -4 },
{ 21075, 10, -4 },
{ -63924, 10, -4 },
{ 47257, 10, -4 },
{ 32669, 10, -4 },
{ 50789, 10, -4 },
{ 43877, 10, -4 },
{ 577, 10, -2 },
{ 5688, 10, -3 },
{ 4712, 10, -3 },
{ 63924, 10, -4 },
{ 16076, 10, -4 },
{ -18098, 10, -4 },
{ -25001, 10, -4 },
{ -39751, 10, -4 },
{ -32848, 10, -4 },
{ -24751, 10, -4 },
{ -17848, 10, -4 },
{ -33098, 10, -4 },
{ -40001, 10, -4 },
{ -3098, 10, -4 },
{ -10001, 10, -4 },
{ 52118, 10, -4 },
{ -55124, 10, -4 },
{ -7025, 10, -4 },
{ -55001, 10, -4 },
{ -48098, 10, -4 },
{ 24176, 10, -4 },
{ -63924, 10, -4 },
{ -70124, 10, -4 },
{ -63924, 10, -4 },
{ -60124, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wavy
},
aid1 {
6,
6,
7,
7,
8,
8,
10,
10,
11,
12,
13,
14,
16,
18,
25
},
aid2 {
16,
17,
17,
18,
16,
27,
21,
27,
2,
6,
3,
15,
18,
21,
5
}
}
}
}
}
},
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 { 476, 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 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 '00000371E07BB8000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000081CE1970607F0BFCC1600A0010661640080802D1110
A00150A028541083580240C8401E44080F1002D30021F0F0820000000000000000000000000000
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-(hydroxymethyl)-5-[6-(6-hydroxyoctylamino)
purin-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-(hydroxymethyl)-5-[6-(6-hydroxyoctylamino)
-9-purinyl]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-(hydroxymethyl
)-5-[6-(6-hydroxyoctylamino)purin-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-(hydroxymethyl)-5-[6-(6-hydroxyoctylamino)
purin-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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(6-oxidanyloctylamino
)purin-9-yl]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-(6-hydroxyoctylamino)purin-9-yl]-5-meth
ylol-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/C18H29N5O5/c1-2-11(25)6-4-3-5-7-19-16-13-17(21-9-
20-16)23(10-22-13)18-15(27)14(26)12(8-24)28-18/h9-12,14-15,18,24-27H,2-8H2,1H3
,(H,19,20,21)/t11?,12-,14-,15-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RFRPDQBSBJMVGW-JJPFLPBXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "395.21686904"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H29N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CCCCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)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 "CCC(CCCCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O
3)CO)O)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 { 146, 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 "395.21686904"
}
},
count {
heavy-atom 28,
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
}
}
}