PC-Compounds ::= {
{
id {
id cid 69206424
},
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
},
element {
p,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
23,
25,
26,
26,
26,
27,
27
},
aid2 {
5,
6,
7,
8,
18,
19,
16,
34,
17,
35,
20,
40,
41,
27,
48,
18,
21,
22,
22,
23,
21,
25,
24,
25,
24,
38,
39,
26,
46,
47,
17,
18,
28,
19,
29,
30,
20,
31,
32,
33,
23,
36,
24,
37,
27,
42,
43,
44,
45
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 3,
top 18,
bottom 17,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 16,
bottom 19,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 10,
bottom 16,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 17,
bottom 20,
below 31,
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
},
conformers {
{
x {
{ 70121, 10, -4 },
{ 44775, 10, -4 },
{ 19395, 10, -4 },
{ 32213, 10, -4 },
{ 62021, 10, -4 },
{ 78221, 10, -4 },
{ 75985, 10, -4 },
{ 64257, 10, -4 },
{ 2895, 10, -3 },
{ 32152, 10, -4 },
{ 32152, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 54931, 10, -4 },
{ 29395, 10, -4 },
{ 35287, 10, -4 },
{ 35259, 10, -4 },
{ 44792, 10, -4 },
{ 52892, 10, -4 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 46271, 10, -4 },
{ 3761, 10, -3 },
{ 2659, 10, -3 },
{ 39678, 10, -4 },
{ 39635, 10, -4 },
{ 50311, 10, -4 },
{ 56368, 10, -4 },
{ 4844, 10, -3 },
{ 16304, 10, -4 },
{ 3637, 10, -3 },
{ 44188, 10, -4 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 19399, 10, -4 },
{ 83881, 10, -4 },
{ 73453, 10, -4 },
{ 50256, 10, -4 },
{ 42285, 10, -4 },
{ 33625, 10, -4 },
{ 41596, 10, -4 },
{ 603, 10, -2 },
{ 54931, 10, -4 },
{ 23581, 10, -4 }
},
y {
{ 61371, 10, -4 },
{ 43726, 10, -4 },
{ 4877, 10, -3 },
{ 66349, 10, -4 },
{ 55507, 10, -4 },
{ 67235, 10, -4 },
{ 5327, 10, -3 },
{ 69471, 10, -4 },
{ 102132, 10, -4 },
{ 31147, 10, -4 },
{ 15053, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 97132, 10, -4 },
{ 48753, 10, -4 },
{ 56833, 10, -4 },
{ 40652, 10, -4 },
{ 53726, 10, -4 },
{ 5959, 10, -3 },
{ 281, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 102132, 10, -4 },
{ 97132, 10, -4 },
{ 54282, 10, -4 },
{ 61209, 10, -4 },
{ 36261, 10, -4 },
{ 50902, 10, -4 },
{ 64724, 10, -4 },
{ 63905, 10, -4 },
{ 54145, 10, -4 },
{ 70949, 10, -4 },
{ 231, 10, -2 },
{ 312, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 64703, 10, -4 },
{ 47611, 10, -4 },
{ 106882, 10, -4 },
{ 106882, 10, -4 },
{ 92383, 10, -4 },
{ 92383, 10, -4 },
{ 100232, 10, -4 },
{ 90932, 10, -4 },
{ 99032, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
12,
13,
13,
16,
17,
18,
19,
21,
23
},
aid2 {
21,
22,
22,
23,
21,
25,
24,
25,
3,
4,
10,
20,
23,
24
}
}
}
}
}
},
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 { 491, 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 13
},
{
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 7
},
{
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 '00000371E073BC020000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000
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 "2-aminoethanol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di
hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate"
},
{
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 "2-aminoethanol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di
hydroxy-2-oxolanyl]methyl dihydrogen phosphate"
},
{
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 "2-aminoethanol;[(2R,3S,4R,5R)-
5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate"
},
{
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 "2-aminoethanol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di
hydroxyoxolan-2-yl]methyl dihydrogen phosphate"
},
{
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)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol
an-2-yl]methyl dihydrogen phosphate;2-azanylethanol"
},
{
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)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran
-2-yl]methyl dihydrogen phosphate;2-aminoethanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H14N5O7P.C2H7NO/c11-8-5-9(13-2-12-8)15(3-14-5)
10-7(17)6(16)4(22-10)1-21-23(18,19)20;3-1-2-4/h2-4,6-7,10,16-17H,1H2,(H2,11,12
,13)(H2,18,19,20);4H,1-3H2/t4-,6-,7-,10-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SYDFVZHVZRWTHD-MCDZGGTQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.11584865"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H21N6O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.C(CO)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
(O)O)O)O)N.C(CO)N"
},
{
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 { 232, 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 "408.11584865"
}
},
count {
heavy-atom 27,
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 2,
tautomers -1
}
}
}