PC-Compounds ::= {
{
id {
id cid 70676311
},
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
},
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,
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
}
},
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,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32
},
aid2 {
13,
14,
11,
15,
12,
15,
28,
61,
14,
21,
22,
16,
19,
20,
22,
23,
21,
29,
27,
29,
27,
30,
60,
12,
13,
33,
14,
34,
16,
35,
36,
17,
18,
37,
38,
39,
40,
41,
42,
43,
44,
25,
26,
45,
24,
46,
47,
23,
48,
27,
28,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
31,
62,
63,
32,
64,
65,
66
},
order {
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 14,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 5,
bottom 12,
below 36,
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
},
conformers {
{
x {
{ 6408, 10, -3 },
{ 88945, 10, -4 },
{ 88917, 10, -4 },
{ 24157, 10, -4 },
{ 66838, 10, -4 },
{ 57121, 10, -4 },
{ 66838, 10, -4 },
{ 48715, 10, -4 },
{ 40055, 10, -4 },
{ 48715, 10, -4 },
{ 79477, 10, -4 },
{ 7946, 10, -3 },
{ 69972, 10, -4 },
{ 69944, 10, -4 },
{ 94767, 10, -4 },
{ 66898, 10, -4 },
{ 102867, 10, -4 },
{ 102847, 10, -4 },
{ 54047, 10, -4 },
{ 50416, 10, -4 },
{ 57375, 10, -4 },
{ 72674, 10, -4 },
{ 57375, 10, -4 },
{ 40639, 10, -4 },
{ 44269, 10, -4 },
{ 60751, 10, -4 },
{ 48715, 10, -4 },
{ 33934, 10, -4 },
{ 40055, 10, -4 },
{ 40055, 10, -4 },
{ 40055, 10, -4 },
{ 31395, 10, -4 },
{ 79503, 10, -4 },
{ 79456, 10, -4 },
{ 6385, 10, -3 },
{ 63819, 10, -4 },
{ 7304, 10, -3 },
{ 67126, 10, -4 },
{ 106503, 10, -4 },
{ 10789, 10, -3 },
{ 99232, 10, -4 },
{ 99194, 10, -4 },
{ 107857, 10, -4 },
{ 1065, 10, -2 },
{ 60109, 10, -4 },
{ 48084, 10, -4 },
{ 55669, 10, -4 },
{ 78874, 10, -4 },
{ 42971, 10, -4 },
{ 35386, 10, -4 },
{ 45569, 10, -4 },
{ 38207, 10, -4 },
{ 4297, 10, -3 },
{ 65351, 10, -4 },
{ 64908, 10, -4 },
{ 56151, 10, -4 },
{ 31602, 10, -4 },
{ 39187, 10, -4 },
{ 34686, 10, -4 },
{ 54084, 10, -4 },
{ 2, 10, 0 },
{ 37934, 10, -4 },
{ 33949, 10, -4 },
{ 45424, 10, -4 },
{ 26025, 10, -4 },
{ 31395, 10, -4 }
},
y {
{ 14513, 10, -4 },
{ 22517, 10, -4 },
{ 6422, 10, -4 },
{ 23557, 10, -4 },
{ -3093, 10, -4 },
{ 34204, 10, -4 },
{ -19188, 10, -4 },
{ -114, 10, -3 },
{ -1614, 10, -3 },
{ -3114, 10, -3 },
{ 19486, 10, -4 },
{ 9486, 10, -4 },
{ 22593, 10, -4 },
{ 6412, 10, -4 },
{ 1446, 10, -3 },
{ 32109, 10, -4 },
{ 20323, 10, -4 },
{ 8568, 10, -4 },
{ 4372, 10, -3 },
{ 26785, 10, -4 },
{ -614, 10, -3 },
{ -1114, 10, -3 },
{ -1614, 10, -3 },
{ 28881, 10, -4 },
{ 45816, 10, -4 },
{ 5114, 10, -3 },
{ -2114, 10, -3 },
{ 21461, 10, -4 },
{ -614, 10, -3 },
{ -3614, 10, -3 },
{ -4614, 10, -3 },
{ -5114, 10, -3 },
{ 27986, 10, -4 },
{ 986, 10, -4 },
{ 23573, 10, -4 },
{ 5453, 10, -4 },
{ 32961, 10, -4 },
{ 38304, 10, -4 },
{ 15301, 10, -4 },
{ 23959, 10, -4 },
{ 25346, 10, -4 },
{ 3558, 10, -4 },
{ 4915, 10, -4 },
{ 13577, 10, -4 },
{ 42421, 10, -4 },
{ 2104, 10, -3 },
{ 2349, 10, -3 },
{ -1114, 10, -3 },
{ 34625, 10, -4 },
{ 32175, 10, -4 },
{ 51879, 10, -4 },
{ 47116, 10, -4 },
{ 39754, 10, -4 },
{ 46984, 10, -4 },
{ 55741, 10, -4 },
{ 55297, 10, -4 },
{ 15716, 10, -4 },
{ 18166, 10, -4 },
{ -304, 10, -3 },
{ -3424, 10, -3 },
{ 18957, 10, -4 },
{ -30314, 10, -4 },
{ -37217, 10, -4 },
{ -4924, 10, -3 },
{ -4804, 10, -3 },
{ -5734, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
9,
11,
12,
13,
14,
21,
23
},
aid2 {
21,
22,
22,
23,
21,
29,
27,
29,
33,
34,
16,
5,
23,
27
}
}
}
}
}
},
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 { 638, 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 2
},
{
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 '00000371F07BB8000000000000000000000000000001624480002C00
0000000012005801F800001E0010080000083CE1970607F8BFCC1600A0012663640080802D1110
A00950A028541093580240C9403F44080F1002D60020B010020000000000000000000000000000
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 "3-[[(3aR,4R,6R,6aR)-4-[6-(allylamino)purin-9-yl]-2,2-dimet
hyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-isopropyl-amino]pro
pan-1-ol"
},
{
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 "3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)-9
-purinyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylam
ino]-1-propanol"
},
{
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 "3-[[(3aR,4R,6R,6aR
I>)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-te
trahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol"
},
{
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 "3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)pu
rin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylam
ino]propan-1-ol"
},
{
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 "3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)pu
rin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-yl-a
mino]propan-1-ol"
},
{
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 "3-[[(3aR,4R,6R,6aR)-4-[6-(allylamino)purin-9-yl]-2,2-dimet
hyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-isopropyl-amino]pro
pan-1-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H34N6O4/c1-6-8-23-19-16-20(25-12-24-19)28(13-2
6-16)21-18-17(31-22(4,5)32-18)15(30-21)11-27(14(2)3)9-7-10-29/h6,12-15,17-18,2
1,29H,1,7-11H2,2-5H3,(H,23,24,25)/t15-,17-,18-,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VKRANYQUPVRCPG-QTQZEZTPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "446.26415359"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H34N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N(CCCO)CC1C2C(C(O1)N3C=NC4=C(N=CN=C43)NCC=C)OC(O2)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N(CCCO)C[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=NC4=C(N=CN=
C43)NCC=C)OC(O2)(C)C"
},
{
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 "446.26415359"
}
},
count {
heavy-atom 32,
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
}
}
}