PC-Compounds ::= {
{
id {
id cid 71041988
},
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
},
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,
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,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
12,
14,
11,
37,
13,
38,
15,
40,
12,
16,
17,
17,
18,
16,
23,
19,
20,
45,
19,
23,
25,
26,
48,
12,
13,
31,
32,
14,
33,
15,
34,
35,
36,
18,
39,
19,
21,
41,
42,
22,
43,
44,
24,
26,
46,
25,
27,
28,
47,
29,
49,
30,
50,
30,
51,
52
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 5,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 11,
bottom 14,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 15,
below 34,
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
},
conformers {
{
x {
{ 89978, 10, -4 },
{ 64598, 10, -4 },
{ 77416, 10, -4 },
{ 107224, 10, -4 },
{ 77355, 10, -4 },
{ 77355, 10, -4 },
{ 59233, 10, -4 },
{ 59233, 10, -4 },
{ 50573, 10, -4 },
{ 26164, 10, -4 },
{ 74598, 10, -4 },
{ 80462, 10, -4 },
{ 8049, 10, -3 },
{ 89995, 10, -4 },
{ 98096, 10, -4 },
{ 67893, 10, -4 },
{ 83192, 10, -4 },
{ 67893, 10, -4 },
{ 59233, 10, -4 },
{ 50573, 10, -4 },
{ 50573, 10, -4 },
{ 41912, 10, -4 },
{ 50573, 10, -4 },
{ 40882, 10, -4 },
{ 31097, 10, -4 },
{ 32835, 10, -4 },
{ 4756, 10, -3 },
{ 2799, 10, -3 },
{ 44454, 10, -4 },
{ 34669, 10, -4 },
{ 71793, 10, -4 },
{ 74337, 10, -4 },
{ 74368, 10, -4 },
{ 95515, 10, -4 },
{ 101571, 10, -4 },
{ 93643, 10, -4 },
{ 61508, 10, -4 },
{ 81573, 10, -4 },
{ 89392, 10, -4 },
{ 112246, 10, -4 },
{ 48452, 10, -4 },
{ 44467, 10, -4 },
{ 52693, 10, -4 },
{ 56678, 10, -4 },
{ 64602, 10, -4 },
{ 45203, 10, -4 },
{ 31556, 10, -4 },
{ 2, 10, 0 },
{ 53627, 10, -4 },
{ 21923, 10, -4 },
{ 48594, 10, -4 },
{ 32743, 10, -4 }
},
y {
{ 3115, 10, -3 },
{ 36194, 10, -4 },
{ 53773, 10, -4 },
{ 42931, 10, -4 },
{ 18572, 10, -4 },
{ 2477, 10, -4 },
{ 20524, 10, -4 },
{ -9476, 10, -4 },
{ 5524, 10, -4 },
{ -32795, 10, -4 },
{ 36177, 10, -4 },
{ 28077, 10, -4 },
{ 44257, 10, -4 },
{ 4115, 10, -3 },
{ 47014, 10, -4 },
{ 15524, 10, -4 },
{ 10524, 10, -4 },
{ 5524, 10, -4 },
{ 524, 10, -4 },
{ -14476, 10, -4 },
{ -24476, 10, -4 },
{ -29476, 10, -4 },
{ 15524, 10, -4 },
{ -39363, 10, -4 },
{ -41425, 10, -4 },
{ -25425, 10, -4 },
{ -46806, 10, -4 },
{ -5093, 10, -3 },
{ -56311, 10, -4 },
{ -58373, 10, -4 },
{ 41706, 10, -4 },
{ 27118, 10, -4 },
{ 45238, 10, -4 },
{ 38326, 10, -4 },
{ 52148, 10, -4 },
{ 51329, 10, -4 },
{ 41569, 10, -4 },
{ 58373, 10, -4 },
{ 10524, 10, -4 },
{ 46567, 10, -4 },
{ -865, 10, -3 },
{ -15552, 10, -4 },
{ -30302, 10, -4 },
{ -23399, 10, -4 },
{ -12576, 10, -4 },
{ 18624, 10, -4 },
{ -19358, 10, -4 },
{ -32125, 10, -4 },
{ -45527, 10, -4 },
{ -52209, 10, -4 },
{ -60926, 10, -4 },
{ -64267, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
9,
9,
10,
10,
11,
12,
13,
14,
16,
18,
22,
22,
24,
24,
25,
27,
28,
29
},
aid2 {
16,
17,
17,
18,
16,
23,
19,
23,
25,
26,
2,
5,
3,
15,
18,
19,
24,
26,
25,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 588, 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 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 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
0000000000005801FE00001E00100800000C1CE19F063DF0FFCD9600A0033667640082802D3112
A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000
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,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamin
o]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,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamin
o]-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,5R)-2-(hydroxymethyl)-5-[6-[2-(1H
-indol-3-yl)ethylamino]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,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamin
o]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,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamin
o]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,5R)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-me
thylol-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/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-25
-15-18(23-9-24-19(15)26)21-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-1
7,20,22,27-29H,5-6,8H2,(H,21,23,24)/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 "QGCNEMXXKWZPHR-SPTDJYCLSA-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 "410.17025320"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO
)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 "C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)[C@H]5C(C([C@
H](O5)CO)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 { 141, 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 "410.17025320"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}