PC-Compounds ::= {
{
id {
id cid 70869217
},
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,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
24,
25,
25,
27,
27,
28,
28,
29,
30
},
aid2 {
11,
15,
12,
40,
14,
42,
18,
46,
11,
19,
20,
22,
24,
44,
20,
23,
19,
30,
26,
30,
26,
51,
52,
12,
13,
14,
31,
16,
17,
32,
15,
33,
18,
34,
21,
22,
35,
36,
37,
38,
39,
23,
41,
24,
25,
43,
26,
27,
28,
45,
29,
47,
29,
48,
49,
50
},
order {
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 5,
bottom 12,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 16,
bottom 17,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 18,
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 {
{ 40384, 10, -4 },
{ 6445, 10, -3 },
{ 53024, 10, -4 },
{ 33384, 10, -4 },
{ 46783, 10, -4 },
{ 63648, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 55781, 10, -4 },
{ 57969, 10, -4 },
{ 49917, 10, -4 },
{ 40401, 10, -4 },
{ 62021, 10, -4 },
{ 67112, 10, -4 },
{ 32321, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 71743, 10, -4 },
{ 57028, 10, -4 },
{ 3732, 10, -3 },
{ 72754, 10, -4 },
{ 79853, 10, -4 },
{ 2866, 10, -3 },
{ 81875, 10, -4 },
{ 88974, 10, -4 },
{ 89985, 10, -4 },
{ 2, 10, 0 },
{ 59922, 10, -4 },
{ 58628, 10, -4 },
{ 56043, 10, -4 },
{ 34872, 10, -4 },
{ 69624, 10, -4 },
{ 7278, 10, -3 },
{ 646, 10, -2 },
{ 26365, 10, -4 },
{ 29594, 10, -4 },
{ 64461, 10, -4 },
{ 58819, 10, -4 },
{ 48883, 10, -4 },
{ 5086, 10, -3 },
{ 62327, 10, -4 },
{ 79226, 10, -4 },
{ 28374, 10, -4 },
{ 82502, 10, -4 },
{ 94003, 10, -4 },
{ 9564, 10, -3 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 7135, 10, -4 },
{ 17094, 10, -4 },
{ 29714, 10, -4 },
{ 32971, 10, -4 },
{ -5476, 10, -4 },
{ -27018, 10, -4 },
{ -21571, 10, -4 },
{ -3524, 10, -4 },
{ -18524, 10, -4 },
{ -33524, 10, -4 },
{ 4029, 10, -4 },
{ 12109, 10, -4 },
{ -1863, 10, -4 },
{ 20209, 10, -4 },
{ 17136, 10, -4 },
{ -11006, 10, -4 },
{ 2189, 10, -4 },
{ 23027, 10, -4 },
{ -8524, 10, -4 },
{ -13524, 10, -4 },
{ -13081, 10, -4 },
{ -19602, 10, -4 },
{ -18524, 10, -4 },
{ -2303, 10, -3 },
{ -7231, 10, -4 },
{ -23524, 10, -4 },
{ -27128, 10, -4 },
{ -1133, 10, -3 },
{ -21279, 10, -4 },
{ -8524, 10, -4 },
{ 7494, 10, -4 },
{ 4302, 10, -4 },
{ 21168, 10, -4 },
{ 1433, 10, -3 },
{ -348, 10, -3 },
{ 4701, 10, -4 },
{ 7857, 10, -4 },
{ 24747, 10, -4 },
{ 1746, 10, -3 },
{ 23294, 10, -4 },
{ -13524, 10, -4 },
{ 34329, 10, -4 },
{ -20228, 10, -4 },
{ -33075, 10, -4 },
{ -1063, 10, -4 },
{ 36624, 10, -4 },
{ -33297, 10, -4 },
{ -7703, 10, -4 },
{ -2382, 10, -3 },
{ -5424, 10, -4 },
{ -36624, 10, -4 },
{ -36624, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
11,
12,
13,
14,
15,
16,
16,
19,
21,
21,
23,
24,
25,
27,
28
},
aid2 {
19,
20,
22,
24,
20,
23,
19,
30,
26,
30,
5,
2,
17,
3,
18,
21,
22,
23,
24,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 63, 10, 1 }
},
{
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 4
},
{
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
0000000000005801FE00001E00100800000D1CE19F063FF0FFCD9600A0033667640082802D3112
A009D9A03874988B78E2C0D9D19E64086FD003DBC827F0F0F70E80000000000200000000000000
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-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1
-(1H-indol-3-yl)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-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1
-(1H-indol-3-yl)ethyl]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,4S,5R)-2-(6-aminopurin-
9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1
-(1H-indol-3-yl)ethyl]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,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1
-(1H-indol-3-yl)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-adenin-9-yl-2-[1-(1H-indol-3-yl)ethyl]-5-m
ethylol-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/c1-10(12-6-22-13-5-3-2-4-11(12)13)20(1
7(29)16(28)14(7-27)30-20)26-9-25-15-18(21)23-8-24-19(15)26/h2-6,8-10,14,16-17,
22,27-29H,7H2,1H3,(H2,21,23,24)/t10?,14-,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 "OYJYRYHZTKDTIZ-ZKFWECIDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "CC(C1=CNC2=CC=CC=C21)C3(C(C(C(O3)CO)O)O)N4C=NC5=C(N=CN=C54
)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CNC2=CC=CC=C21)[C@@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)
N4C=NC5=C(N=CN=C54)N"
},
{
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 { 155, 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 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
}
}
}