PC-Compounds ::= {
{
id {
id cid 9983449
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
12,
14,
11,
44,
13,
45,
15,
47,
12,
16,
17,
17,
18,
16,
27,
24,
25,
26,
19,
22,
52,
19,
27,
12,
13,
38,
39,
14,
40,
15,
41,
42,
43,
18,
46,
19,
21,
23,
25,
22,
48,
49,
50,
51,
24,
28,
29,
53,
30,
54,
55,
56,
31,
57,
32,
58,
33,
34,
32,
59,
60,
35,
61,
36,
62,
37,
63,
37,
64,
65
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 5,
bottom 11,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 11,
bottom 14,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 15,
below 41,
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
},
conformers {
{
x {
{ 111769, 10, -4 },
{ 86389, 10, -4 },
{ 99207, 10, -4 },
{ 129015, 10, -4 },
{ 99146, 10, -4 },
{ 99146, 10, -4 },
{ 81024, 10, -4 },
{ 47954, 10, -4 },
{ 81024, 10, -4 },
{ 72364, 10, -4 },
{ 96389, 10, -4 },
{ 102253, 10, -4 },
{ 102281, 10, -4 },
{ 111786, 10, -4 },
{ 119886, 10, -4 },
{ 89684, 10, -4 },
{ 104982, 10, -4 },
{ 89684, 10, -4 },
{ 81024, 10, -4 },
{ 63703, 10, -4 },
{ 72364, 10, -4 },
{ 72364, 10, -4 },
{ 62673, 10, -4 },
{ 52888, 10, -4 },
{ 54625, 10, -4 },
{ 38013, 10, -4 },
{ 72364, 10, -4 },
{ 69351, 10, -4 },
{ 49781, 10, -4 },
{ 33977, 10, -4 },
{ 66244, 10, -4 },
{ 5646, 10, -3 },
{ 24036, 10, -4 },
{ 39883, 10, -4 },
{ 2, 10, 0 },
{ 35847, 10, -4 },
{ 25906, 10, -4 },
{ 93584, 10, -4 },
{ 106629, 10, -4 },
{ 106672, 10, -4 },
{ 117305, 10, -4 },
{ 123362, 10, -4 },
{ 115434, 10, -4 },
{ 83298, 10, -4 },
{ 103364, 10, -4 },
{ 111182, 10, -4 },
{ 134037, 10, -4 },
{ 74484, 10, -4 },
{ 78469, 10, -4 },
{ 70243, 10, -4 },
{ 66258, 10, -4 },
{ 86393, 10, -4 },
{ 53347, 10, -4 },
{ 31992, 10, -4 },
{ 38424, 10, -4 },
{ 66994, 10, -4 },
{ 75418, 10, -4 },
{ 43714, 10, -4 },
{ 70385, 10, -4 },
{ 54533, 10, -4 },
{ 20374, 10, -4 },
{ 46047, 10, -4 },
{ 13836, 10, -4 },
{ 39509, 10, -4 },
{ 23404, 10, -4 }
},
y {
{ 3115, 10, -3 },
{ 36194, 10, -4 },
{ 53773, 10, -4 },
{ 42931, 10, -4 },
{ 18572, 10, -4 },
{ 2477, 10, -4 },
{ 20524, 10, -4 },
{ -32795, 10, -4 },
{ -9476, 10, -4 },
{ 5524, 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 },
{ -29476, 10, -4 },
{ -24476, 10, -4 },
{ -14476, 10, -4 },
{ -39363, 10, -4 },
{ -41425, 10, -4 },
{ -25425, 10, -4 },
{ -31715, 10, -4 },
{ 15524, 10, -4 },
{ -46806, 10, -4 },
{ -5093, 10, -3 },
{ -22566, 10, -4 },
{ -56311, 10, -4 },
{ -58373, 10, -4 },
{ -21486, 10, -4 },
{ -14496, 10, -4 },
{ -12336, 10, -4 },
{ -5346, 10, -4 },
{ -4267, 10, -4 },
{ 41706, 10, -4 },
{ 23685, 10, -4 },
{ 48634, 10, -4 },
{ 38326, 10, -4 },
{ 52148, 10, -4 },
{ 51329, 10, -4 },
{ 41569, 10, -4 },
{ 58373, 10, -4 },
{ 10524, 10, -4 },
{ 46567, 10, -4 },
{ -30302, 10, -4 },
{ -23399, 10, -4 },
{ -865, 10, -3 },
{ -15552, 10, -4 },
{ -12576, 10, -4 },
{ -19358, 10, -4 },
{ -33194, 10, -4 },
{ -37901, 10, -4 },
{ 18624, 10, -4 },
{ -45527, 10, -4 },
{ -52209, 10, -4 },
{ -60926, 10, -4 },
{ -64267, 10, -4 },
{ -26489, 10, -4 },
{ -15165, 10, -4 },
{ -11667, 10, -4 },
{ -343, 10, -4 },
{ 1406, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
10,
10,
11,
12,
13,
14,
16,
18,
20,
20,
23,
23,
24,
28,
29,
30,
30,
31,
33,
34,
35,
36
},
aid2 {
16,
17,
17,
18,
16,
27,
24,
25,
19,
27,
2,
5,
3,
15,
18,
19,
23,
25,
24,
28,
29,
31,
32,
33,
34,
32,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 744, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E07BB800000000000000000000000000000162C480003C60
8000000000005801FE00001E00100800000C1CE19F063DF0FFCC1600A0033667640082802D3112
A009D8A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5R)-2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin
-9-yl]-5-(hydroxymethyl)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 "2021.10.14"
},
value sval "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-[1-(phenylmethyl)-
3-indolyl]ethylamino]-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 "2021.10.14"
},
value sval "(2R,3R,4S,5R)-2-[6-[2-(1-benzy
lindol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5R)-2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin
-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-[1-(phenylmethyl)i
ndol-3-yl]ethylamino]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 "2021.10.14"
},
value sval "(2R,3R,4S,5R)-2-[6-[2-(1-benzylindol-3-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 "2021.10.14"
},
value sval "InChI=1S/C27H28N6O4/c34-14-21-23(35)24(36)27(37-21)33-16-3
1-22-25(29-15-30-26(22)33)28-11-10-18-13-32(12-17-6-2-1-3-7-17)20-9-5-4-8-19(1
8)20/h1-9,13,15-16,21,23-24,27,34-36H,10-12,14H2,(H,28,29,30)/t21-,23-,24-,27-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LTOYUYRDECAFNR-VBHAUSMQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "500.21720340"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H28N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "500.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCNC4=C5C(=NC=N4)N(C=N5)C
6C(C(C(O6)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCNC4=C5C(=NC=N4)N(C=N5)[
C@H]6[C@@H]([C@@H]([C@H](O6)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 "2021.10.14"
},
value fval { 131, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "500.21720340"
}
},
count {
heavy-atom 37,
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
}
}
}