PC-Compounds ::= {
{
id {
id cid 123807
},
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 {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
24
},
aid2 {
25,
11,
14,
12,
43,
13,
44,
20,
45,
11,
21,
24,
15,
23,
41,
22,
24,
21,
25,
23,
25,
12,
26,
13,
27,
14,
28,
20,
29,
16,
17,
30,
18,
31,
32,
19,
33,
34,
19,
35,
36,
37,
38,
39,
40,
22,
23,
42
},
order {
single,
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
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 6,
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 4,
top 12,
bottom 14,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 20,
below 29,
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 {
{ 27166, 10, -4 },
{ 59852, 10, -4 },
{ 83312, 10, -4 },
{ 8335, 10, -3 },
{ 69374, 10, -4 },
{ 6261, 10, -3 },
{ 44487, 10, -4 },
{ 6261, 10, -3 },
{ 44487, 10, -4 },
{ 35827, 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 },
{ 25, 10, -1 },
{ 6267, 10, -3 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 68446, 10, -4 },
{ 35827, 10, -4 },
{ 59591, 10, -4 },
{ 74252, 10, -4 },
{ 80769, 10, -4 },
{ 59622, 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 },
{ 58862, 10, -4 },
{ 57191, 10, -4 },
{ 49856, 10, -4 },
{ 74646, 10, -4 },
{ 8898, 10, -3 },
{ 89009, 10, -4 },
{ 67469, 10, -4 }
},
y {
{ 228, 10, -4 },
{ 15881, 10, -4 },
{ 4962, 10, -4 },
{ 26718, 10, -4 },
{ 40896, 10, -4 },
{ -1725, 10, -4 },
{ -29772, 10, -4 },
{ -17819, 10, -4 },
{ 228, 10, -4 },
{ -14772, 10, -4 },
{ 778, 10, -3 },
{ 10854, 10, -4 },
{ 20854, 10, -4 },
{ 23961, 10, -4 },
{ -34772, 10, -4 },
{ -30705, 10, -4 },
{ -44717, 10, -4 },
{ -38136, 10, -4 },
{ -46796, 10, -4 },
{ 33477, 10, -4 },
{ -4772, 10, -4 },
{ -14772, 10, -4 },
{ -19772, 10, -4 },
{ -9772, 10, -4 },
{ -4772, 10, -4 },
{ 6821, 10, -4 },
{ 4732, 10, -4 },
{ 1803, 10, -3 },
{ 24941, 10, -4 },
{ -38149, 10, -4 },
{ -25335, 10, -4 },
{ -2706, 10, -3 },
{ -50883, 10, -4 },
{ -44717, 10, -4 },
{ -33529, 10, -4 },
{ -4178, 10, -3 },
{ -49318, 10, -4 },
{ -52693, 10, -4 },
{ 38369, 10, -4 },
{ 30575, 10, -4 },
{ -32872, 10, -4 },
{ -9772, 10, -4 },
{ 7474, 10, -4 },
{ 24186, 10, -4 },
{ 46796, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
21,
22
},
aid2 {
21,
24,
22,
24,
21,
25,
23,
25,
6,
3,
4,
20,
22,
23
}
}
}
}
}
},
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 { 471, 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 '00000371E073B8000400000000000000000000000001E24400002C00
0000000000005801F800001E0210080000083CE1970605F0BFCC1600A0010661640080802D1110
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-[2-chloro-6-(cyclopentylamino)purin-9-yl]-
5-(hydroxymethyl)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-[2-chloro-6-(cyclopentylamino)-9-purinyl]-
5-(hydroxymethyl)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-[2-chloro-6-(c
yclopentylamino)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-[2-chloro-6-(cyclopentylamino)purin-9-yl]-
5-(hydroxymethyl)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-[2-chloranyl-6-(cyclopentylamino)purin-9-y
l]-5-(hydroxymethyl)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-[2-chloro-6-(cyclopentylamino)purin-9-yl]-
5-methylol-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/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-
15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,2
0)/t8-,10-,11-,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XSMYYYQVWPZWIZ-IDTAVKCVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 18, 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 "369.1203818"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H20ClN5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "369.80"
},
{
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)Cl)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)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@
H](O4)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 "369.1203818"
}
},
count {
heavy-atom 25,
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
}
}
}