PC-Compounds ::= {
{
id {
id cid 70627918
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17,
19,
20,
21,
21,
21
},
aid2 {
10,
13,
11,
29,
14,
19,
19,
10,
15,
16,
16,
17,
15,
20,
18,
20,
18,
32,
33,
11,
22,
12,
23,
13,
24,
25,
14,
26,
27,
28,
17,
30,
18,
21,
31,
34,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 5,
bottom 11,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 12,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 14,
below 26,
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
},
conformers {
{
x {
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 66495, 10, -4 },
{ 83724, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 74595, 10, -4 },
{ 2, 10, 0 },
{ 73567, 10, -4 },
{ 54266, 10, -4 },
{ 41201, 10, -4 },
{ 52449, 10, -4 },
{ 44553, 10, -4 },
{ 64942, 10, -4 },
{ 70231, 10, -4 },
{ 73486, 10, -4 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 79734, 10, -4 },
{ 7293, 10, -3 },
{ 674, 10, -2 }
},
y {
{ 1052, 10, -4 },
{ 6096, 10, -4 },
{ 26863, 10, -4 },
{ 28644, 10, -4 },
{ -11527, 10, -4 },
{ -27621, 10, -4 },
{ -9574, 10, -4 },
{ -24574, 10, -4 },
{ -39574, 10, -4 },
{ -2021, 10, -4 },
{ 6079, 10, -4 },
{ 14159, 10, -4 },
{ 11052, 10, -4 },
{ 16916, 10, -4 },
{ -14574, 10, -4 },
{ -19574, 10, -4 },
{ -24574, 10, -4 },
{ -29574, 10, -4 },
{ 32727, 10, -4 },
{ -14574, 10, -4 },
{ 42674, 10, -4 },
{ -6413, 10, -4 },
{ 56, 10, -3 },
{ 19818, 10, -4 },
{ 17268, 10, -4 },
{ 8228, 10, -4 },
{ 11339, 10, -4 },
{ 18615, 10, -4 },
{ 11471, 10, -4 },
{ -19574, 10, -4 },
{ -11474, 10, -4 },
{ -42674, 10, -4 },
{ -42674, 10, -4 },
{ 43311, 10, -4 },
{ 48841, 10, -4 },
{ 42037, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wedge-up,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
10,
11,
13,
15,
17
},
aid2 {
15,
16,
16,
17,
15,
20,
18,
20,
5,
2,
14,
17,
18
}
}
}
}
}
},
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 { 398, 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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371C073B8000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000081CE1970607F8BF4C1600A80106F16C0080802D1110
A001502028541083580240C8401E44080D0002D30020F0300A0000000000000000000000000000
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 "[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2
-yl]methyl acetate"
},
{
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 "acetic acid
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-oxolanyl]methyl ester"
},
{
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 "[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxol
an-2-yl]methyl acetate"
},
{
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 "[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl
acetate"
},
{
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 "[(2S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]meth
yl ethanoate"
},
{
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 "acetic acid
[(2S,5R)-5-adenin-9-yl-4-hydroxy-tetrahydrofuran-2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H15N5O4/c1-6(18)20-3-7-2-8(19)12(21-7)17-5-16-
9-10(13)14-4-15-11(9)17/h4-5,7-8,12,19H,2-3H2,1H3,(H2,13,14,15)/t7-,8?,12+/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AIWPTOBJANGAJV-NEHBSLPKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -6, 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 "293.11240398"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H15N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "293.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC1CC(C(O1)N2C=NC3=C(N=CN=C32)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC[C@@H]1CC([C@@H](O1)N2C=NC3=C(N=CN=C32)N)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 { 125, 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 "293.11240398"
}
},
count {
heavy-atom 21,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}