PC-Compounds ::= {
{
id {
id cid 70296049
},
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
12,
15,
13,
47,
14,
48,
20,
49,
12,
21,
24,
16,
22,
25,
18,
19,
45,
23,
24,
21,
26,
22,
26,
25,
29,
13,
32,
14,
33,
15,
34,
20,
35,
17,
18,
36,
19,
37,
38,
39,
40,
41,
42,
43,
44,
23,
23,
46,
27,
50,
28,
51,
30,
52,
30,
53,
31,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 5,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 14,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 15,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 20,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 17,
bottom 18,
below 36,
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
},
conformers {
{
x {
{ 59852, 10, -4 },
{ 83312, 10, -4 },
{ 8335, 10, -3 },
{ 69374, 10, -4 },
{ 6261, 10, -3 },
{ 44487, 10, -4 },
{ 25, 10, -1 },
{ 6261, 10, -3 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 65716, 10, -4 },
{ 75232, 10, -4 },
{ 75249, 10, -4 },
{ 65744, 10, -4 },
{ 35827, 10, -4 },
{ 26691, 10, -4 },
{ 34782, 10, -4 },
{ 2, 10, 0 },
{ 6267, 10, -3 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 68446, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 59591, 10, -4 },
{ 74252, 10, -4 },
{ 80769, 10, -4 },
{ 59622, 10, -4 },
{ 41026, 10, -4 },
{ 21675, 10, -4 },
{ 29791, 10, -4 },
{ 40982, 10, -4 },
{ 3543, 10, -3 },
{ 14984, 10, -4 },
{ 15851, 10, -4 },
{ 57191, 10, -4 },
{ 58862, 10, -4 },
{ 22478, 10, -4 },
{ 74646, 10, -4 },
{ 8898, 10, -3 },
{ 89009, 10, -4 },
{ 67469, 10, -4 },
{ 30457, 10, -4 },
{ 61808, 10, -4 },
{ 75837, 10, -4 },
{ 61808, 10, -4 },
{ 82228, 10, -4 },
{ 84497, 10, -4 },
{ 76028, 10, -4 }
},
y {
{ -18713, 10, -4 },
{ -7794, 10, -4 },
{ -2955, 10, -3 },
{ -43728, 10, -4 },
{ -1107, 10, -4 },
{ 2694, 10, -3 },
{ 43964, 10, -4 },
{ 14987, 10, -4 },
{ -306, 10, -3 },
{ 1194, 10, -3 },
{ 4194, 10, -3 },
{ -10612, 10, -4 },
{ -13686, 10, -4 },
{ -23686, 10, -4 },
{ -26793, 10, -4 },
{ 3194, 10, -3 },
{ 27873, 10, -4 },
{ 41885, 10, -4 },
{ 35304, 10, -4 },
{ -36309, 10, -4 },
{ 194, 10, -3 },
{ 1694, 10, -3 },
{ 1194, 10, -3 },
{ 694, 10, -3 },
{ 3194, 10, -3 },
{ 194, 10, -3 },
{ 2694, 10, -3 },
{ 3194, 10, -3 },
{ 4694, 10, -3 },
{ 4194, 10, -3 },
{ 4694, 10, -3 },
{ -9653, 10, -4 },
{ -7564, 10, -4 },
{ -20862, 10, -4 },
{ -27773, 10, -4 },
{ 35317, 10, -4 },
{ 24228, 10, -4 },
{ 22503, 10, -4 },
{ 41885, 10, -4 },
{ 48051, 10, -4 },
{ 38948, 10, -4 },
{ 30697, 10, -4 },
{ -33407, 10, -4 },
{ -41201, 10, -4 },
{ 49628, 10, -4 },
{ 694, 10, -3 },
{ -10306, 10, -4 },
{ -27018, 10, -4 },
{ -49628, 10, -4 },
{ -116, 10, -3 },
{ 2074, 10, -3 },
{ 2884, 10, -3 },
{ 5314, 10, -3 },
{ 41571, 10, -4 },
{ 5004, 10, -3 },
{ 52309, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
16,
21,
22,
25,
27,
28,
29
},
aid2 {
21,
24,
23,
24,
21,
26,
22,
26,
25,
29,
5,
2,
3,
20,
6,
23,
23,
27,
28,
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 { 618, 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 10
},
{
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 5
},
{
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 '00000371E07BB800000000000000000000000000000162C480002C58
0000000000005801FE00001E00100800000C3CE19F063FF0BFCC1600A0033667640082802D3112
A009D8A03874988B78E2C0D9D19E64086F9002DBC826F030020C00000000000000000000000000
000000000000000000'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-(hydroxymethyl)-5-[6-[(5-methyl-2-pyridyl)
-[(3S)-pyrrolidin-3-yl]amino]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,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(5-methyl-2-pyridiny
l)-[(3S)-3-pyrrolidinyl]amino]-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,4S,5R)-2-(hydroxymethyl
)-5-[6-[(5-methylpyridin-2-yl)-[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]o
xolane-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-(hydroxymethyl)-5-[6-[(5-methylpyridin-2-y
l)-[(3S)-pyrrolidin-3-yl]amino]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,4S,5R)-2-(hydroxymethyl)-5-[6-[(5-methylpyridin-2-y
l)-[(3S)-pyrrolidin-3-yl]amino]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-methylol-5-[6-[(5-methyl-2-pyridyl)-[(3S)-
pyrrolidin-3-yl]amino]purin-9-yl]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/C20H25N7O4/c1-11-2-3-14(22-6-11)27(12-4-5-21-7-12
)19-15-18(23-9-24-19)26(10-25-15)20-17(30)16(29)13(8-28)31-20/h2-3,6,9-10,12-1
3,16-17,20-21,28-30H,4-5,7-8H2,1H3/t12-,13+,16-,17-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WIKBBWZJAVMOFT-RSSYPWKWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 7, 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 "427.19680230"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H25N7O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN=C(C=C1)N(C2CCNC2)C3=NC=NC4=C3N=CN4C5C(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 "CC1=CN=C(C=C1)N([C@H]2CCNC2)C3=NC=NC4=C3N=CN4[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 { 142, 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 "427.19680230"
}
},
count {
heavy-atom 31,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}