PC-Compounds ::= {
{
id {
id cid 69889646
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
22,
24
},
aid2 {
5,
6,
7,
8,
17,
18,
16,
33,
19,
35,
39,
40,
41,
17,
20,
21,
15,
31,
32,
21,
22,
20,
24,
23,
24,
23,
37,
38,
16,
18,
25,
17,
26,
27,
19,
28,
29,
30,
22,
34,
23,
36
},
order {
single,
single,
single,
double,
single,
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,
double,
single
}
},
stereo {
tetrahedral {
center 15,
above 10,
top 16,
bottom 18,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 17,
bottom 15,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 9,
bottom 16,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 15,
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
},
conformers {
{
x {
{ 33521, 10, -4 },
{ 44775, 10, -4 },
{ 19395, 10, -4 },
{ 62021, 10, -4 },
{ 42182, 10, -4 },
{ 24861, 10, -4 },
{ 28521, 10, -4 },
{ 38521, 10, -4 },
{ 32152, 10, -4 },
{ 32213, 10, -4 },
{ 32152, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 35287, 10, -4 },
{ 29395, 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 },
{ 39678, 10, -4 },
{ 2659, 10, -3 },
{ 29133, 10, -4 },
{ 50311, 10, -4 },
{ 56368, 10, -4 },
{ 4844, 10, -3 },
{ 3637, 10, -3 },
{ 26151, 10, -4 },
{ 16304, 10, -4 },
{ 44188, 10, -4 },
{ 67043, 10, -4 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 19399, 10, -4 },
{ 47551, 10, -4 },
{ 19492, 10, -4 },
{ 31621, 10, -4 }
},
y {
{ 866, 10, -3 },
{ 86397, 10, -4 },
{ 91441, 10, -4 },
{ 98178, 10, -4 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 73818, 10, -4 },
{ 10902, 10, -3 },
{ 57724, 10, -4 },
{ 75771, 10, -4 },
{ 60771, 10, -4 },
{ 45771, 10, -4 },
{ 99504, 10, -4 },
{ 91424, 10, -4 },
{ 83324, 10, -4 },
{ 96397, 10, -4 },
{ 102261, 10, -4 },
{ 70771, 10, -4 },
{ 65771, 10, -4 },
{ 60771, 10, -4 },
{ 55771, 10, -4 },
{ 70771, 10, -4 },
{ 10388, 10, -3 },
{ 96953, 10, -4 },
{ 82364, 10, -4 },
{ 93573, 10, -4 },
{ 107395, 10, -4 },
{ 106576, 10, -4 },
{ 11362, 10, -3 },
{ 110319, 10, -4 },
{ 96816, 10, -4 },
{ 65771, 10, -4 },
{ 101813, 10, -4 },
{ 73871, 10, -4 },
{ 42671, 10, -4 },
{ 42671, 10, -4 },
{ 1056, 10, -3 },
{ 676, 10, -3 },
{ 2269, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
11,
12,
12,
13,
13,
15,
16,
17,
18,
20,
22
},
aid2 {
20,
21,
21,
22,
20,
24,
23,
24,
10,
3,
9,
19,
22,
23
}
}
}
}
}
},
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 { 384, 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 12
},
{
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 2
},
{
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 '00000371E073B8020000000000000000000000000001624000002C00
0000000000005801F800001E0010082000083CE1970605F0BF4C1610A0410661648080802D1110
A00150A028541083580240C8401F44080F1002D30020F030020000000000000000000000000000
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 "(2R,3R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)
tetrahydrofuran-3-ol;phosphoric acid"
},
{
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 "(2R,3R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)
-3-oxolanol;phosphoric acid"
},
{
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 "(2R,3R,5S)-4-amino-2-(6-aminopurin-9-
yl)-5-(hydroxymethyl)oxolan-3-ol;phosphoric acid"
},
{
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 "(2R,3R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)
oxolan-3-ol;phosphoric acid"
},
{
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,3R,5S)-2-(6-aminopurin-9-yl)-4-azanyl-5-(hydroxymethyl
)oxolan-3-ol;phosphoric acid"
},
{
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,3R,5S)-2-adenin-9-yl-4-amino-5-methylol-tetrahydrofura
n-3-ol;phosphoric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H14N6O3.H3O4P/c11-5-4(1-17)19-10(7(5)18)16-3-1
5-6-8(12)13-2-14-9(6)16;1-5(2,3)4/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14);(H3,1,
2,3,4)/t4-,5?,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 "AFBCGIJZVDLLLB-AJMOSHJGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.08963390"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H17N6O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.25"
},
{
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)CO)N)O)N.OP(=O)(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 "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C([C@H](O3)CO)N)O)N.OP(
=O)(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 { 223, 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 "364.08963390"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}