PC-Compounds ::= {
{
id {
id cid 70595732
},
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
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,
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,
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,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
12,
13,
10,
15,
11,
16,
14,
22,
13,
17,
18,
18,
21,
17,
30,
26,
30,
26,
73,
74,
11,
12,
35,
13,
36,
14,
37,
38,
39,
40,
19,
41,
42,
20,
43,
44,
21,
45,
23,
46,
47,
24,
48,
49,
26,
25,
50,
51,
27,
52,
53,
28,
54,
55,
29,
56,
57,
32,
58,
59,
33,
60,
61,
31,
62,
63,
64,
34,
65,
66,
67,
68,
69,
70,
71,
72,
75,
76,
77
},
order {
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,
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 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 5,
bottom 11,
below 38,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 80335, 10, -4 },
{ 67773, 10, -4 },
{ 54955, 10, -4 },
{ 97581, 10, -4 },
{ 67712, 10, -4 },
{ 67712, 10, -4 },
{ 4959, 10, -3 },
{ 4093, 10, -3 },
{ 4959, 10, -3 },
{ 70847, 10, -4 },
{ 64955, 10, -4 },
{ 80352, 10, -4 },
{ 70819, 10, -4 },
{ 88452, 10, -4 },
{ 74477, 10, -4 },
{ 4997, 10, -3 },
{ 5825, 10, -3 },
{ 73548, 10, -4 },
{ 71404, 10, -4 },
{ 3997, 10, -3 },
{ 5825, 10, -3 },
{ 105681, 10, -4 },
{ 78108, 10, -4 },
{ 34985, 10, -4 },
{ 114809, 10, -4 },
{ 4959, 10, -3 },
{ 75034, 10, -4 },
{ 24985, 10, -4 },
{ 12291, 10, -3 },
{ 4093, 10, -3 },
{ 132038, 10, -4 },
{ 81738, 10, -4 },
{ 2, 10, 0 },
{ 140139, 10, -4 },
{ 64725, 10, -4 },
{ 62131, 10, -4 },
{ 85871, 10, -4 },
{ 75195, 10, -4 },
{ 91928, 10, -4 },
{ 84, 10, -1 },
{ 78286, 10, -4 },
{ 79957, 10, -4 },
{ 558, 10, -2 },
{ 48904, 10, -4 },
{ 79748, 10, -4 },
{ 67595, 10, -4 },
{ 65924, 10, -4 },
{ 3414, 10, -3 },
{ 41036, 10, -4 },
{ 109157, 10, -4 },
{ 101229, 10, -4 },
{ 81916, 10, -4 },
{ 83587, 10, -4 },
{ 40815, 10, -4 },
{ 33919, 10, -4 },
{ 111334, 10, -4 },
{ 119262, 10, -4 },
{ 71225, 10, -4 },
{ 69555, 10, -4 },
{ 19155, 10, -4 },
{ 26051, 10, -4 },
{ 126386, 10, -4 },
{ 118457, 10, -4 },
{ 3556, 10, -3 },
{ 128562, 10, -4 },
{ 136491, 10, -4 },
{ 86338, 10, -4 },
{ 85895, 10, -4 },
{ 77138, 10, -4 },
{ 25375, 10, -4 },
{ 16909, 10, -4 },
{ 14625, 10, -4 },
{ 4422, 10, -3 },
{ 54959, 10, -4 },
{ 143774, 10, -4 },
{ 145161, 10, -4 },
{ 136503, 10, -4 }
},
y {
{ -10094, 10, -4 },
{ 12529, 10, -4 },
{ -505, 10, -3 },
{ 1687, 10, -4 },
{ -22673, 10, -4 },
{ -38767, 10, -4 },
{ -2072, 10, -3 },
{ -3572, 10, -3 },
{ -5072, 10, -3 },
{ 3013, 10, -4 },
{ -5067, 10, -4 },
{ -94, 10, -4 },
{ -13168, 10, -4 },
{ 577, 10, -3 },
{ 19948, 10, -4 },
{ 3619, 10, -4 },
{ -2572, 10, -3 },
{ -3072, 10, -3 },
{ 29464, 10, -4 },
{ 3636, 10, -4 },
{ -3572, 10, -3 },
{ 7551, 10, -4 },
{ 36884, 10, -4 },
{ 12305, 10, -4 },
{ 3468, 10, -4 },
{ -4072, 10, -3 },
{ 464, 10, -2 },
{ 12322, 10, -4 },
{ 9331, 10, -4 },
{ -2572, 10, -3 },
{ 5248, 10, -4 },
{ 5382, 10, -3 },
{ 20991, 10, -4 },
{ 11112, 10, -4 },
{ 3993, 10, -4 },
{ -10587, 10, -4 },
{ -2918, 10, -4 },
{ -17559, 10, -4 },
{ 10904, 10, -4 },
{ 10085, 10, -4 },
{ 15056, 10, -4 },
{ 2285, 10, -3 },
{ 5729, 10, -4 },
{ 9727, 10, -4 },
{ -3072, 10, -3 },
{ 34357, 10, -4 },
{ 26563, 10, -4 },
{ 1526, 10, -4 },
{ -2471, 10, -4 },
{ 12685, 10, -4 },
{ 11865, 10, -4 },
{ 31992, 10, -4 },
{ 39786, 10, -4 },
{ 14416, 10, -4 },
{ 18413, 10, -4 },
{ -1667, 10, -4 },
{ -847, 10, -4 },
{ 51292, 10, -4 },
{ 43499, 10, -4 },
{ 10212, 10, -4 },
{ 6215, 10, -4 },
{ 14465, 10, -4 },
{ 13646, 10, -4 },
{ -2262, 10, -3 },
{ 114, 10, -4 },
{ 934, 10, -4 },
{ 49664, 10, -4 },
{ 5842, 10, -3 },
{ 57977, 10, -4 },
{ 24082, 10, -4 },
{ 26366, 10, -4 },
{ 17901, 10, -4 },
{ -5382, 10, -3 },
{ -5382, 10, -3 },
{ 609, 10, -3 },
{ 14748, 10, -4 },
{ 16134, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
10,
11,
12,
13,
17,
21
},
aid2 {
17,
18,
18,
21,
17,
30,
26,
30,
2,
3,
14,
5,
21,
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 { 545, 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 1
},
{
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 17
},
{
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
0000000000005801F800001E0010000000081CE1970607F0BF4C1400A0010661640080802D1110
A001502028541083480240C8401F04080F0002D20020F0300A0000000000000000000000000000
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 "9-[(2R,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)tetrahydro
furan-2-yl]purin-6-amine"
},
{
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 "9-[(2R,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)-2-oxolany
l]-6-purinamine"
},
{
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 "9-[(2R,3S,4R,5R)-3,4-dipentoxy
-5-(pentoxymethyl)oxolan-2-yl]purin-6-amine"
},
{
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 "9-[(2R,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-y
l]purin-6-amine"
},
{
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 "9-[(2R,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-y
l]purin-6-amine"
},
{
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 "[9-[(2R,3S,4R,5R)-3,4-diamoxy-5-(amoxymethyl)tetrahydrofur
an-2-yl]purin-6-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H43N5O4/c1-4-7-10-13-31-16-19-21(32-14-11-8-5-
2)22(33-15-12-9-6-3)25(34-19)30-18-29-20-23(26)27-17-28-24(20)30/h17-19,21-22,
25H,4-16H2,1-3H3,(H2,26,27,28)/t19-,21-,22+,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATRLMAJFFNHBTL-XBZNOJLSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "477.33150487"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H43N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCOCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)OCCCCC)OCCCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCOC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)
OCCCCC)OCCCCC"
},
{
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 { 107, 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 "477.33150487"
}
},
count {
heavy-atom 34,
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
}
}
}