PC-Compounds ::= {
{
id {
id cid 657378
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
23,
24
},
aid2 {
10,
13,
11,
42,
12,
43,
19,
44,
10,
20,
23,
14,
22,
38,
21,
23,
20,
24,
22,
24,
11,
25,
12,
26,
13,
27,
19,
28,
15,
16,
29,
17,
30,
31,
18,
32,
33,
18,
34,
35,
36,
37,
39,
40,
21,
22,
41,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 5,
bottom 11,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 12,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 19,
below 28,
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
},
conformers {
{
x {
{ 75232, 10, -4 },
{ 49852, 10, -4 },
{ 6267, 10, -3 },
{ 92478, 10, -4 },
{ 6261, 10, -3 },
{ 44487, 10, -4 },
{ 6261, 10, -3 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 65716, 10, -4 },
{ 59852, 10, -4 },
{ 65744, 10, -4 },
{ 75249, 10, -4 },
{ 35827, 10, -4 },
{ 26691, 10, -4 },
{ 34782, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 8335, 10, -3 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 68446, 10, -4 },
{ 35827, 10, -4 },
{ 59591, 10, -4 },
{ 57047, 10, -4 },
{ 59622, 10, -4 },
{ 80769, 10, -4 },
{ 41026, 10, -4 },
{ 29791, 10, -4 },
{ 21675, 10, -4 },
{ 3543, 10, -3 },
{ 40982, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 49856, 10, -4 },
{ 86826, 10, -4 },
{ 78897, 10, -4 },
{ 74646, 10, -4 },
{ 46762, 10, -4 },
{ 66827, 10, -4 },
{ 975, 10, -2 },
{ 30457, 10, -4 }
},
y {
{ 15214, 10, -4 },
{ 20258, 10, -4 },
{ 37836, 10, -4 },
{ 26994, 10, -4 },
{ 2635, 10, -4 },
{ -25412, 10, -4 },
{ -1346, 10, -3 },
{ 4588, 10, -4 },
{ -10412, 10, -4 },
{ 1214, 10, -3 },
{ 2024, 10, -3 },
{ 2832, 10, -3 },
{ 25214, 10, -4 },
{ -30412, 10, -4 },
{ -26345, 10, -4 },
{ -40358, 10, -4 },
{ -33776, 10, -4 },
{ -42437, 10, -4 },
{ 31078, 10, -4 },
{ -412, 10, -4 },
{ -10412, 10, -4 },
{ -15412, 10, -4 },
{ -5412, 10, -4 },
{ -412, 10, -4 },
{ 11181, 10, -4 },
{ 2577, 10, -3 },
{ 29301, 10, -4 },
{ 2239, 10, -3 },
{ -33789, 10, -4 },
{ -20976, 10, -4 },
{ -22701, 10, -4 },
{ -46524, 10, -4 },
{ -40358, 10, -4 },
{ -29169, 10, -4 },
{ -37421, 10, -4 },
{ -44958, 10, -4 },
{ -48333, 10, -4 },
{ -28512, 10, -4 },
{ 36212, 10, -4 },
{ 35392, 10, -4 },
{ -5412, 10, -4 },
{ 25632, 10, -4 },
{ 42437, 10, -4 },
{ 3063, 10, -3 },
{ 2688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
20,
21
},
aid2 {
20,
23,
21,
23,
20,
24,
22,
24,
5,
2,
3,
19,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 438, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E073B8000000000000000000000000000001E24400002C00
0000000000005801F800001E0010080000083CE1970605F0BFCC1600A0010661640080802D1110
A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydrox
ymethyl)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 "2021.10.14"
},
value sval "(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9-purinyl]-5-(hydrox
ymethyl)oxolane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5R)-2-[6-(cyclopenty
lamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydrox
ymethyl)oxolane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydrox
ymethyl)oxolane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-methylo
l-tetrahydrofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10
-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9
-,11-,12-,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SQMWSBKSHWARHU-SDBHATRESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 9, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "335.15935417"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H21N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "335.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(C1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O
4)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 "2021.10.14"
},
value fval { 126, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "335.15935417"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}