PC-Compounds ::= {
{
id {
id cid 69759208
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
20,
22,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
13,
14,
11,
39,
12,
40,
15,
45,
13,
17,
18,
18,
19,
17,
27,
21,
24,
50,
21,
27,
26,
28,
12,
13,
16,
14,
34,
33,
15,
35,
36,
37,
20,
38,
19,
41,
21,
42,
43,
23,
25,
26,
44,
24,
46,
47,
48,
49,
28,
29,
51,
52,
30,
31,
53,
32,
54,
32,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 13,
bottom 12,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 5,
bottom 11,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 23,
top 25,
bottom 26,
below 44,
parity any,
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
},
conformers {
{
x {
{ 68434, 10, -4 },
{ 93814, 10, -4 },
{ 91932, 10, -4 },
{ 61475, 10, -4 },
{ 71192, 10, -4 },
{ 71192, 10, -4 },
{ 53069, 10, -4 },
{ 53069, 10, -4 },
{ 44409, 10, -4 },
{ 2, 10, 0 },
{ 83814, 10, -4 },
{ 83832, 10, -4 },
{ 74298, 10, -4 },
{ 74326, 10, -4 },
{ 71253, 10, -4 },
{ 86888, 10, -4 },
{ 6173, 10, -3 },
{ 77028, 10, -4 },
{ 6173, 10, -3 },
{ 96666, 10, -4 },
{ 53069, 10, -4 },
{ 35749, 10, -4 },
{ 44409, 10, -4 },
{ 44409, 10, -4 },
{ 34718, 10, -4 },
{ 26671, 10, -4 },
{ 44409, 10, -4 },
{ 24933, 10, -4 },
{ 41397, 10, -4 },
{ 21827, 10, -4 },
{ 3829, 10, -3 },
{ 28505, 10, -4 },
{ 78675, 10, -4 },
{ 82872, 10, -4 },
{ 68204, 10, -4 },
{ 77394, 10, -4 },
{ 7148, 10, -3 },
{ 82731, 10, -4 },
{ 96905, 10, -4 },
{ 91294, 10, -4 },
{ 83228, 10, -4 },
{ 98572, 10, -4 },
{ 100822, 10, -4 },
{ 35427, 10, -4 },
{ 59569, 10, -4 },
{ 4653, 10, -3 },
{ 50515, 10, -4 },
{ 42288, 10, -4 },
{ 38303, 10, -4 },
{ 58439, 10, -4 },
{ 25392, 10, -4 },
{ 3904, 10, -3 },
{ 47463, 10, -4 },
{ 1576, 10, -3 },
{ 42431, 10, -4 },
{ 26579, 10, -4 }
},
y {
{ 34479, 10, -4 },
{ 29435, 10, -4 },
{ 45317, 10, -4 },
{ 54171, 10, -4 },
{ 16874, 10, -4 },
{ 779, 10, -4 },
{ 18826, 10, -4 },
{ -11174, 10, -4 },
{ 3826, 10, -4 },
{ -34492, 10, -4 },
{ 29453, 10, -4 },
{ 39453, 10, -4 },
{ 26379, 10, -4 },
{ 42559, 10, -4 },
{ 52075, 10, -4 },
{ 19937, 10, -4 },
{ 13826, 10, -4 },
{ 8826, 10, -4 },
{ 3826, 10, -4 },
{ 17841, 10, -4 },
{ -1174, 10, -4 },
{ -31174, 10, -4 },
{ -26174, 10, -4 },
{ -16174, 10, -4 },
{ -41061, 10, -4 },
{ -27122, 10, -4 },
{ 13826, 10, -4 },
{ -43123, 10, -4 },
{ -48504, 10, -4 },
{ -52628, 10, -4 },
{ -58009, 10, -4 },
{ -60071, 10, -4 },
{ 21987, 10, -4 },
{ 45578, 10, -4 },
{ 4354, 10, -3 },
{ 52928, 10, -4 },
{ 58271, 10, -4 },
{ 15336, 10, -4 },
{ 24061, 10, -4 },
{ 51484, 10, -4 },
{ 8826, 10, -4 },
{ 11941, 10, -4 },
{ 22441, 10, -4 },
{ -24982, 10, -4 },
{ 60071, 10, -4 },
{ -32, 10, -1 },
{ -25097, 10, -4 },
{ -10347, 10, -4 },
{ -1725, 10, -3 },
{ -14273, 10, -4 },
{ -21056, 10, -4 },
{ 16926, 10, -4 },
{ -47225, 10, -4 },
{ -53907, 10, -4 },
{ -62624, 10, -4 },
{ -65964, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
9,
9,
11,
12,
13,
14,
17,
19,
22,
25,
25,
28,
29,
30,
31
},
aid2 {
17,
18,
18,
19,
17,
27,
21,
27,
2,
3,
5,
15,
19,
21,
23,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 712, 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 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 7
},
{
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 '00000371E07BB8000000000000000000000000000001624400003C40
0000000000005801FC00001E00100800000D5CE19F0635F0BFCC1600A0033663640082802D3112
A009D8A03874988B7C22C0D9D19E64086FD002DBD827F0B0C20E80000000000200000000000000
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,4R,5R)-5-(hydroxymethyl)-2-[6-[2-(3H-indol-3-yl)eth
ylamino]purin-9-yl]-3-vinyl-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,4R,5R)-3-ethenyl-5-(hydroxymethyl)-2-[6-[2-(3H-indo
l-3-yl)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 "2021.05.07"
},
value sval "(2R,3R,4R,5R)-3-ethenyl-5-(hyd
roxymethyl)-2-[6-[2-(3H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-di
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 "(2R,3R,4R,5R)-3-ethenyl-5-(hydroxymethyl)-2-[6-[2-(3H-indo
l-3-yl)ethylamino]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,3R,4R,5R)-3-ethenyl-5-(hydroxymethyl)-2-[6-[2-(3H-indo
l-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 "2021.05.07"
},
value sval "(2R,3R,4R,5R)-2-[6-[2-(3H-indol-3-yl)ethylamino]purin-9-yl
]-5-methylol-3-vinyl-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/C22H24N6O4/c1-2-22(31)18(30)16(10-29)32-21(22)28-
12-27-17-19(25-11-26-20(17)28)23-8-7-13-9-24-15-6-4-3-5-14(13)15/h2-6,9,11-13,
16,18,21,29-31H,1,7-8,10H2,(H,23,25,26)/t13?,16-,18-,21-,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ILOMXZVUZTVTPF-PGSQWVRXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "436.18590327"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NCCC4C=NC5=CC=CC=C45)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 "C=C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCCC4C=NC5
=CC=CC=C45)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 { 138, 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 "436.18590327"
}
},
count {
heavy-atom 32,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}