PC-Compounds ::= {
{
id {
id cid 69923047
},
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,
26,
27,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
12,
15,
13,
47,
14,
48,
20,
49,
12,
21,
24,
18,
19,
25,
16,
23,
45,
22,
24,
21,
27,
23,
27,
25,
29,
13,
32,
14,
33,
15,
34,
20,
35,
17,
18,
36,
19,
37,
38,
39,
40,
41,
42,
43,
44,
22,
23,
46,
26,
28,
50,
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,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
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 12,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 20,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
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 {
{ 88312, 10, -4 },
{ 62932, 10, -4 },
{ 7575, 10, -3 },
{ 105558, 10, -4 },
{ 75689, 10, -4 },
{ 3808, 10, -3 },
{ 57567, 10, -4 },
{ 75689, 10, -4 },
{ 57567, 10, -4 },
{ 48907, 10, -4 },
{ 3989, 10, -3 },
{ 78796, 10, -4 },
{ 72932, 10, -4 },
{ 78824, 10, -4 },
{ 88329, 10, -4 },
{ 48907, 10, -4 },
{ 39771, 10, -4 },
{ 47861, 10, -4 },
{ 3308, 10, -3 },
{ 9643, 10, -3 },
{ 66227, 10, -4 },
{ 66227, 10, -4 },
{ 57567, 10, -4 },
{ 81526, 10, -4 },
{ 34013, 10, -4 },
{ 24067, 10, -4 },
{ 48907, 10, -4 },
{ 2, 10, 0 },
{ 35823, 10, -4 },
{ 25878, 10, -4 },
{ 2181, 10, -3 },
{ 83172, 10, -4 },
{ 70127, 10, -4 },
{ 83216, 10, -4 },
{ 93849, 10, -4 },
{ 48582, 10, -4 },
{ 42871, 10, -4 },
{ 34755, 10, -4 },
{ 4851, 10, -3 },
{ 54061, 10, -4 },
{ 28931, 10, -4 },
{ 28064, 10, -4 },
{ 99906, 10, -4 },
{ 91977, 10, -4 },
{ 62936, 10, -4 },
{ 87726, 10, -4 },
{ 59842, 10, -4 },
{ 79907, 10, -4 },
{ 11058, 10, -3 },
{ 20423, 10, -4 },
{ 43537, 10, -4 },
{ 13834, 10, -4 },
{ 39467, 10, -4 },
{ 16146, 10, -4 },
{ 19289, 10, -4 },
{ 27474, 10, -4 }
},
y {
{ 33485, 10, -4 },
{ 38529, 10, -4 },
{ 56107, 10, -4 },
{ 45265, 10, -4 },
{ 20906, 10, -4 },
{ -24166, 10, -4 },
{ -7141, 10, -4 },
{ 4811, 10, -4 },
{ 22859, 10, -4 },
{ 7859, 10, -4 },
{ -41391, 10, -4 },
{ 30411, 10, -4 },
{ 38511, 10, -4 },
{ 46591, 10, -4 },
{ 43485, 10, -4 },
{ -12141, 10, -4 },
{ -8074, 10, -4 },
{ -22087, 10, -4 },
{ -15506, 10, -4 },
{ 49349, 10, -4 },
{ 17859, 10, -4 },
{ 7859, 10, -4 },
{ 2859, 10, -4 },
{ 12859, 10, -4 },
{ -33301, 10, -4 },
{ -34346, 10, -4 },
{ 17859, 10, -4 },
{ -43482, 10, -4 },
{ -50527, 10, -4 },
{ -51572, 10, -4 },
{ -60708, 10, -4 },
{ 26019, 10, -4 },
{ 4404, 10, -3 },
{ 50968, 10, -4 },
{ 4066, 10, -3 },
{ -595, 10, -3 },
{ -2705, 10, -4 },
{ -443, 10, -3 },
{ -28253, 10, -4 },
{ -22087, 10, -4 },
{ -10898, 10, -4 },
{ -1915, 10, -3 },
{ 54483, 10, -4 },
{ 53663, 10, -4 },
{ -10241, 10, -4 },
{ 12859, 10, -4 },
{ 43903, 10, -4 },
{ 60708, 10, -4 },
{ 48901, 10, -4 },
{ -29331, 10, -4 },
{ 20958, 10, -4 },
{ -4413, 10, -3 },
{ -55543, 10, -4 },
{ -58186, 10, -4 },
{ -66372, 10, -4 },
{ -63229, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
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,
26,
28,
29
},
aid2 {
21,
24,
22,
24,
21,
27,
23,
27,
25,
29,
5,
2,
3,
20,
7,
22,
23,
26,
28,
30,
30
}
}
}
}
}
},
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 { 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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-
pyridyl)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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-
pyridinyl)-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,3S,4R,5R)-2-(hydroxymethyl
)-5-[6-[[(3S)-1-(5-methylpyridin-2-yl)pyrrolidin-3-yl]amino]purin-9-yl]
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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylpyr
idin-2-yl)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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylpyr
idin-2-yl)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,3S,4R,5R)-2-methylol-5-[6-[[(3S)-1-(5-methyl-2-pyridyl
)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(21-6-11)26-5-4-12(7-26)25
-18-15-19(23-9-22-18)27(10-24-15)20-17(30)16(29)13(8-28)31-20/h2-3,6,9-10,12-1
3,16-17,20,28-30H,4-5,7-8H2,1H3,(H,22,23,25)/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 "ZMGZRZGNBJTPOV-JDLZUTDUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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)N2CCC(C2)NC3=C4C(=NC=N3)N(C=N4)C5C(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)N2CC[C@@H](C2)NC3=C4C(=NC=N3)N(C=N4)[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
}
}
}