PC-Compounds ::= {
{
id {
id cid 44420925
},
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
},
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,
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,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
17,
17,
17,
18,
19,
22,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
12,
14,
11,
38,
13,
39,
21,
24,
14,
16,
18,
18,
19,
16,
21,
20,
21,
20,
48,
49,
26,
27,
51,
12,
13,
32,
15,
33,
14,
34,
35,
17,
36,
37,
19,
40,
41,
42,
43,
20,
23,
24,
44,
45,
25,
27,
46,
47,
26,
28,
29,
50,
30,
52,
31,
53,
31,
54,
55
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 13,
bottom 12,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 14,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 5,
bottom 13,
below 35,
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
},
conformers {
{
x {
{ 107314, 10, -4 },
{ 130812, 10, -4 },
{ 130774, 10, -4 },
{ 74629, 10, -4 },
{ 110072, 10, -4 },
{ 110072, 10, -4 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 37899, 10, -4 },
{ 122712, 10, -4 },
{ 113206, 10, -4 },
{ 122694, 10, -4 },
{ 113178, 10, -4 },
{ 110133, 10, -4 },
{ 10061, 10, -3 },
{ 100355, 10, -4 },
{ 115908, 10, -4 },
{ 10061, 10, -3 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 57308, 10, -4 },
{ 48648, 10, -4 },
{ 65968, 10, -4 },
{ 3957, 10, -3 },
{ 32892, 10, -4 },
{ 47617, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 128231, 10, -4 },
{ 107084, 10, -4 },
{ 121714, 10, -4 },
{ 117555, 10, -4 },
{ 116274, 10, -4 },
{ 11036, 10, -3 },
{ 130174, 10, -4 },
{ 136443, 10, -4 },
{ 101654, 10, -4 },
{ 94292, 10, -4 },
{ 99055, 10, -4 },
{ 122108, 10, -4 },
{ 61293, 10, -4 },
{ 53323, 10, -4 },
{ 61983, 10, -4 },
{ 69954, 10, -4 },
{ 8658, 10, -3 },
{ 97319, 10, -4 },
{ 52232, 10, -4 },
{ 35397, 10, -4 },
{ 40604, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 13933, 10, -4 }
},
y {
{ 1453, 10, -3 },
{ 25368, 10, -4 },
{ 3612, 10, -4 },
{ -1122, 10, -4 },
{ -3075, 10, -4 },
{ -1917, 10, -3 },
{ -1122, 10, -4 },
{ -16122, 10, -4 },
{ -31122, 10, -4 },
{ -18102, 10, -4 },
{ 19504, 10, -4 },
{ 2261, 10, -3 },
{ 9504, 10, -4 },
{ 643, 10, -3 },
{ 32126, 10, -4 },
{ -6122, 10, -4 },
{ 34222, 10, -4 },
{ -11122, 10, -4 },
{ -16122, 10, -4 },
{ -21122, 10, -4 },
{ -6122, 10, -4 },
{ -1122, 10, -4 },
{ -6122, 10, -4 },
{ -6122, 10, -4 },
{ -2071, 10, -4 },
{ -9514, 10, -4 },
{ -1601, 10, -3 },
{ 7434, 10, -4 },
{ -7452, 10, -4 },
{ 9496, 10, -4 },
{ 2053, 10, -4 },
{ 1668, 10, -3 },
{ 23591, 10, -4 },
{ 3382, 10, -4 },
{ 2038, 10, -4 },
{ 32979, 10, -4 },
{ 38322, 10, -4 },
{ 31535, 10, -4 },
{ 6124, 10, -4 },
{ 40285, 10, -4 },
{ 35522, 10, -4 },
{ 2816, 10, -3 },
{ -11122, 10, -4 },
{ 3627, 10, -4 },
{ 3627, 10, -4 },
{ -10872, 10, -4 },
{ -10872, 10, -4 },
{ -34222, 10, -4 },
{ -34222, 10, -4 },
{ -2015, 10, -3 },
{ -23774, 10, -4 },
{ 12049, 10, -4 },
{ -12067, 10, -4 },
{ 15389, 10, -4 },
{ 3332, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
10,
10,
11,
12,
13,
14,
16,
19,
23,
23,
25,
25,
26,
28,
29,
30
},
aid2 {
16,
18,
18,
19,
16,
21,
20,
21,
26,
27,
2,
15,
3,
5,
19,
20,
25,
27,
26,
28,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 616, 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 4
},
{
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 6
},
{
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 '00000371E07BB800000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000C1CE19F063FF0FFCD9600A0033667640082802D3112
A009D9A03874988B78E2C0D9D19E64086FD003DBC827B0D0E30E80000000000200000000000000
040000000000000000'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-2-[2-(1H-indol-3-yl)ethoxy]purin-
9-yl]-5-ethyl-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-2-[2-(1H-indol-3-yl)ethoxy]-9-pur
inyl]-5-ethyloxolane-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-2-[2-
(1H-indol-3-yl)ethoxy]purin-9-yl]-5-ethyloxolane-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-2-[2-(1H-indol-3-yl)ethoxy]purin-
9-yl]-5-ethyloxolane-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-2-[2-(1H-indol-3-yl)ethoxy]purin
-9-yl]-5-ethyl-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-2-[2-(1H-indol-3-yl)ethoxy]purin-
9-yl]-5-ethyl-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/C21H24N6O4/c1-2-14-16(28)17(29)20(31-14)27-10-24-
15-18(22)25-21(26-19(15)27)30-8-7-11-9-23-13-6-4-3-5-12(11)13/h3-6,9-10,14,16-
17,20,23,28-29H,2,7-8H2,1H3,(H2,22,25,26)/t14-,16-,17-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "USRXNKLXHDLOMQ-WVSUBDOOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "424.18590327"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1C(C(C(O1)N2C=NC3=C(N=C(N=C32)OCCC4=CNC5=CC=CC=C54)N)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 "CC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)OCCC4=C
NC5=CC=CC=C54)N)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 { 144, 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 "424.18590327"
}
},
count {
heavy-atom 31,
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
}
}
}