PC-Compounds ::= {
{
id {
id cid 60079145
},
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
},
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,
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,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
19,
21,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
13,
14,
11,
40,
12,
41,
16,
43,
13,
17,
18,
18,
19,
17,
22,
20,
21,
44,
20,
22,
26,
27,
51,
12,
13,
15,
14,
32,
33,
16,
34,
35,
36,
37,
38,
39,
19,
42,
20,
23,
45,
46,
47,
24,
48,
49,
25,
27,
26,
28,
29,
50,
30,
52,
31,
53,
31,
54,
55
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 13,
bottom 12,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 14,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 5,
bottom 11,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 16,
below 34,
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
},
conformers {
{
x {
{ 74598, 10, -4 },
{ 99978, 10, -4 },
{ 98096, 10, -4 },
{ 67638, 10, -4 },
{ 77355, 10, -4 },
{ 77355, 10, -4 },
{ 59233, 10, -4 },
{ 59233, 10, -4 },
{ 50573, 10, -4 },
{ 26164, 10, -4 },
{ 89978, 10, -4 },
{ 89995, 10, -4 },
{ 80462, 10, -4 },
{ 8049, 10, -3 },
{ 93052, 10, -4 },
{ 77416, 10, -4 },
{ 67893, 10, -4 },
{ 83192, 10, -4 },
{ 67893, 10, -4 },
{ 59233, 10, -4 },
{ 50573, 10, -4 },
{ 50573, 10, -4 },
{ 50573, 10, -4 },
{ 41912, 10, -4 },
{ 40882, 10, -4 },
{ 31097, 10, -4 },
{ 32835, 10, -4 },
{ 4756, 10, -3 },
{ 2799, 10, -3 },
{ 44454, 10, -4 },
{ 34669, 10, -4 },
{ 95515, 10, -4 },
{ 74337, 10, -4 },
{ 74368, 10, -4 },
{ 87152, 10, -4 },
{ 94957, 10, -4 },
{ 98951, 10, -4 },
{ 83558, 10, -4 },
{ 77643, 10, -4 },
{ 103069, 10, -4 },
{ 97458, 10, -4 },
{ 89392, 10, -4 },
{ 65733, 10, -4 },
{ 64602, 10, -4 },
{ 48452, 10, -4 },
{ 44467, 10, -4 },
{ 45203, 10, -4 },
{ 52693, 10, -4 },
{ 56678, 10, -4 },
{ 31556, 10, -4 },
{ 2, 10, 0 },
{ 53627, 10, -4 },
{ 21923, 10, -4 },
{ 48594, 10, -4 },
{ 32743, 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 },
{ 19937, 10, -4 },
{ 52075, 10, -4 },
{ 13826, 10, -4 },
{ 8826, 10, -4 },
{ 3826, 10, -4 },
{ -1174, 10, -4 },
{ -16174, 10, -4 },
{ 13826, 10, -4 },
{ -26174, 10, -4 },
{ -31174, 10, -4 },
{ -41061, 10, -4 },
{ -43123, 10, -4 },
{ -27122, 10, -4 },
{ -48504, 10, -4 },
{ -52628, 10, -4 },
{ -58009, 10, -4 },
{ -60071, 10, -4 },
{ 36628, 10, -4 },
{ 2542, 10, -3 },
{ 4354, 10, -3 },
{ 18031, 10, -4 },
{ 14037, 10, -4 },
{ 21842, 10, -4 },
{ 52928, 10, -4 },
{ 58271, 10, -4 },
{ 24061, 10, -4 },
{ 51484, 10, -4 },
{ 8826, 10, -4 },
{ 60071, 10, -4 },
{ -14273, 10, -4 },
{ -10347, 10, -4 },
{ -1725, 10, -3 },
{ 16926, 10, -4 },
{ -32, 10, -1 },
{ -25097, 10, -4 },
{ -21056, 10, -4 },
{ -33823, 10, -4 },
{ -47225, 10, -4 },
{ -53907, 10, -4 },
{ -62624, 10, -4 },
{ -65964, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wavy,
wavy,
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,
17,
19,
24,
24,
25,
25,
26,
28,
29,
30
},
aid2 {
17,
18,
18,
19,
17,
22,
20,
22,
26,
27,
2,
3,
5,
16,
19,
20,
25,
27,
26,
28,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 631, 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
0000000000005801FE00001E00100800000C5CE19F063FF0FFCD9600A0033667640082802D3112
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 "(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]p
urin-9-yl]-3-methyl-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 "(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]-
9-purinyl]-3-methyloxolane-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 "(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-y
l)ethylamino]purin-9-yl]-3-methyloxolane-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 "(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]p
urin-9-yl]-3-methyloxolane-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 "(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]p
urin-9-yl]-3-methyl-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 "(3R)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-3-methy
l-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/C21H24N6O4/c1-21(30)17(29)15(9-28)31-20(21)27-11-
26-16-18(24-10-25-19(16)27)22-7-6-12-8-23-14-5-3-2-4-13(12)14/h2-5,8,10-11,15,
17,20,23,28-30H,6-7,9H2,1H3,(H,22,24,25)/t15?,17?,20?,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GYYXOCTWLWMFJD-DQOSMHLTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.18590327"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NCCC4=CNC5=CC=CC=C54)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@]1(C(C(OC1N2C=NC3=C(N=CN=C32)NCCC4=CNC5=CC=CC=C54)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 "424.18590327"
}
},
count {
heavy-atom 31,
atom-chiral 4,
atom-chiral-def 1,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}