PC-Compounds ::= {
{
id {
id cid 24867503
},
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
},
element {
o,
o,
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
16,
17,
18,
19,
19,
19,
21,
22,
22,
22
},
aid2 {
12,
14,
11,
27,
13,
28,
15,
12,
16,
17,
15,
19,
30,
17,
18,
16,
21,
20,
21,
20,
37,
38,
12,
13,
23,
24,
14,
25,
15,
26,
18,
29,
20,
22,
31,
32,
33,
34,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 5,
bottom 11,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 14,
bottom 11,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 15,
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,
37,
38
},
conformers {
{
x {
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 66495, 10, -4 },
{ 46783, 10, -4 },
{ 76651, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 49917, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 84752, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 9388, 10, -3 },
{ 4122, 10, -3 },
{ 54266, 10, -4 },
{ 54309, 10, -4 },
{ 64942, 10, -4 },
{ 30935, 10, -4 },
{ 40781, 10, -4 },
{ 58819, 10, -4 },
{ 77289, 10, -4 },
{ 88227, 10, -4 },
{ 80299, 10, -4 },
{ 14631, 10, -4 },
{ 91348, 10, -4 },
{ 9954, 10, -3 },
{ 96412, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 8958, 10, -4 },
{ 14002, 10, -4 },
{ 3158, 10, -3 },
{ 34768, 10, -4 },
{ -3621, 10, -4 },
{ 20738, 10, -4 },
{ -19716, 10, -4 },
{ -1669, 10, -4 },
{ -16668, 10, -4 },
{ -31668, 10, -4 },
{ 13984, 10, -4 },
{ 5884, 10, -4 },
{ 22064, 10, -4 },
{ 18958, 10, -4 },
{ 24822, 10, -4 },
{ -6669, 10, -4 },
{ -11668, 10, -4 },
{ -16668, 10, -4 },
{ 26602, 10, -4 },
{ -21668, 10, -4 },
{ -6669, 10, -4 },
{ 22519, 10, -4 },
{ 19513, 10, -4 },
{ 1492, 10, -4 },
{ 26441, 10, -4 },
{ 16133, 10, -4 },
{ 19376, 10, -4 },
{ 3288, 10, -3 },
{ -11668, 10, -4 },
{ 14571, 10, -4 },
{ 31736, 10, -4 },
{ 30917, 10, -4 },
{ -3569, 10, -4 },
{ 16859, 10, -4 },
{ 19988, 10, -4 },
{ 28179, 10, -4 },
{ -34768, 10, -4 },
{ -34768, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
9,
11,
12,
13,
14,
16,
18
},
aid2 {
16,
17,
17,
18,
16,
21,
20,
21,
2,
5,
3,
15,
18,
20
}
}
}
}
}
},
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 { 426, 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 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 3
},
{
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 '00000371E073B8000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000081CE1970607F0BFCC1600A8010771740280802D1110
A00150A168541083581640C8441F44080F3602D30020BA15020000000000000000000000000000
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-
tetrahydrofuran-2-carboxamide"
},
{
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 "(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-
2-oxolanecarboxamide"
},
{
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,3R,4R,5R)-5-(6-aminopurin-
9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide"
},
{
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyo
xolane-2-carboxamide"
},
{
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-bis(oxidan
yl)oxolane-2-carboxamide"
},
{
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 "(2S,3R,4R,5R)-5-adenin-9-yl-N-ethyl-3,4-dihydroxy-tetrahyd
rofuran-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4
-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t
6-,7-,8+,12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JADDQZYHOWSFJD-HZLHGAJGSA-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 "308.12330301"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H16N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)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 "CCNC(=O)[C@@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N
)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 { 148, 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 "308.12330301"
}
},
count {
heavy-atom 22,
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
}
}
}