PC-Compounds ::= {
{
id {
id cid 53244711
},
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,
23,
24,
24,
25,
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,
43,
19,
23,
22,
24,
47,
12,
13,
31,
32,
14,
33,
15,
34,
35,
36,
18,
39,
19,
21,
41,
42,
22,
44,
45,
26,
46,
25,
27,
26,
28,
48,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 31,
parity clockwise,
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 clockwise,
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 {
{ 98814, 10, -4 },
{ 73434, 10, -4 },
{ 86253, 10, -4 },
{ 11606, 10, -3 },
{ 86192, 10, -4 },
{ 86192, 10, -4 },
{ 68069, 10, -4 },
{ 68069, 10, -4 },
{ 59409, 10, -4 },
{ 49718, 10, -4 },
{ 83434, 10, -4 },
{ 89298, 10, -4 },
{ 89326, 10, -4 },
{ 98832, 10, -4 },
{ 106932, 10, -4 },
{ 7673, 10, -3 },
{ 92028, 10, -4 },
{ 7673, 10, -3 },
{ 68069, 10, -4 },
{ 59409, 10, -4 },
{ 59409, 10, -4 },
{ 50749, 10, -4 },
{ 59409, 10, -4 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 41671, 10, -4 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 80629, 10, -4 },
{ 83173, 10, -4 },
{ 83204, 10, -4 },
{ 104351, 10, -4 },
{ 110408, 10, -4 },
{ 102479, 10, -4 },
{ 70344, 10, -4 },
{ 90409, 10, -4 },
{ 98228, 10, -4 },
{ 121082, 10, -4 },
{ 57288, 10, -4 },
{ 53303, 10, -4 },
{ 73439, 10, -4 },
{ 6153, 10, -3 },
{ 65515, 10, -4 },
{ 5404, 10, -3 },
{ 54333, 10, -4 },
{ 40392, 10, -4 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 138, 10, -2 }
},
y {
{ 27022, 10, -4 },
{ 32065, 10, -4 },
{ 49644, 10, -4 },
{ 38802, 10, -4 },
{ 14443, 10, -4 },
{ -1652, 10, -4 },
{ 16395, 10, -4 },
{ -13605, 10, -4 },
{ 1395, 10, -4 },
{ -43492, 10, -4 },
{ 32048, 10, -4 },
{ 23948, 10, -4 },
{ 40128, 10, -4 },
{ 37022, 10, -4 },
{ 42885, 10, -4 },
{ 11395, 10, -4 },
{ 6395, 10, -4 },
{ 1395, 10, -4 },
{ -3605, 10, -4 },
{ -18605, 10, -4 },
{ -28605, 10, -4 },
{ -33605, 10, -4 },
{ 11395, 10, -4 },
{ -45584, 10, -4 },
{ -36924, 10, -4 },
{ -29554, 10, -4 },
{ -54244, 10, -4 },
{ -36924, 10, -4 },
{ -54244, 10, -4 },
{ -45584, 10, -4 },
{ 37577, 10, -4 },
{ 22988, 10, -4 },
{ 41109, 10, -4 },
{ 34197, 10, -4 },
{ 48019, 10, -4 },
{ 472, 10, -2 },
{ 3744, 10, -3 },
{ 54244, 10, -4 },
{ 6395, 10, -4 },
{ 42438, 10, -4 },
{ -12779, 10, -4 },
{ -19681, 10, -4 },
{ -16705, 10, -4 },
{ -34431, 10, -4 },
{ -27528, 10, -4 },
{ 14495, 10, -4 },
{ -47633, 10, -4 },
{ -23487, 10, -4 },
{ -59614, 10, -4 },
{ -31554, 10, -4 },
{ -59614, 10, -4 },
{ -45584, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
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,
24,
24,
25,
25,
27,
28,
29
},
aid2 {
16,
17,
17,
18,
16,
23,
19,
23,
22,
24,
2,
5,
3,
15,
18,
19,
26,
25,
27,
26,
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
0000000000005801FE00001E00100800000C1CE19F0635F0FFCD9600A0032663640082802D3112
A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0820E00000000000200000000000000
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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)eth
ylamino]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-[2-(1H-indol-2-yl)eth
ylamino]-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-[2-(1H-indol-2-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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)eth
ylamino]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-[2-(1H-indol-2-yl)eth
ylamino]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-[2-(1H-indol-2-yl)ethylamino]purin-9-yl
]-5-methylol-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)26-10-24
-15-18(22-9-23-19(15)26)21-6-5-12-7-11-3-1-2-4-13(11)25-12/h1-4,7,9-10,14,16-1
7,20,25,27-29H,5-6,8H2,(H,21,22,23)/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 "BWURXSTZXPDZIH-WVSUBDOOSA-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=C(N2)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=C(N2)CCNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H](
[C@@H]([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 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}