PC-Compounds ::= {
{
id {
id cid 70695498
},
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,
49,
50,
51,
52,
53,
54,
55,
56
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
9,
12,
14,
15,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
31,
31,
32,
34
},
aid2 {
7,
8,
9,
10,
8,
11,
12,
13,
11,
14,
15,
16,
22,
25,
23,
44,
24,
45,
27,
51,
54,
55,
56,
25,
29,
30,
30,
32,
29,
34,
33,
34,
33,
52,
53,
23,
26,
27,
24,
35,
25,
36,
37,
28,
38,
39,
40,
41,
31,
42,
43,
32,
46,
47,
48,
49,
33,
50
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 22,
above 4,
top 26,
bottom 23,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 24,
bottom 22,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 25,
bottom 23,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 17,
bottom 24,
below 37,
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,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 75421, 10, -4 },
{ 88312, 10, -4 },
{ 101204, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 72314, 10, -4 },
{ 78528, 10, -4 },
{ 84926, 10, -4 },
{ 65916, 10, -4 },
{ 98098, 10, -4 },
{ 8625, 10, -3 },
{ 90375, 10, -4 },
{ 104311, 10, -4 },
{ 110709, 10, -4 },
{ 91699, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 59422, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 69422, 10, -4 },
{ 62529, 10, -4 },
{ 74408, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 84408, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 54266, 10, -4 },
{ 75252, 10, -4 },
{ 68356, 10, -4 },
{ 62324, 10, -4 },
{ 56391, 10, -4 },
{ 68578, 10, -4 },
{ 75474, 10, -4 },
{ 40781, 10, -4 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 84397, 10, -4 },
{ 90608, 10, -4 },
{ 84418, 10, -4 },
{ 14631, 10, -4 },
{ 86205, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 80357, 10, -4 },
{ 110378, 10, -4 },
{ 111988, 10, -4 }
},
y {
{ 2044, 10, -3 },
{ 32008, 10, -4 },
{ 43575, 10, -4 },
{ -10632, 10, -4 },
{ 1199, 10, -3 },
{ -5589, 10, -4 },
{ 10935, 10, -4 },
{ 29945, 10, -4 },
{ 17334, 10, -4 },
{ 23547, 10, -4 },
{ 3407, 10, -3 },
{ 41793, 10, -4 },
{ 22222, 10, -4 },
{ 5308, 10, -3 },
{ 40468, 10, -4 },
{ 46682, 10, -4 },
{ -23211, 10, -4 },
{ -39306, 10, -4 },
{ -21259, 10, -4 },
{ -36259, 10, -4 },
{ -51259, 10, -4 },
{ -632, 10, -4 },
{ 2474, 10, -4 },
{ -5606, 10, -4 },
{ -13706, 10, -4 },
{ -65, 10, -3 },
{ 8873, 10, -4 },
{ -9319, 10, -4 },
{ -26259, 10, -4 },
{ -31259, 10, -4 },
{ -9336, 10, -4 },
{ -36259, 10, -4 },
{ -41259, 10, -4 },
{ -26259, 10, -4 },
{ 6851, 10, -4 },
{ -77, 10, -4 },
{ -18098, 10, -4 },
{ 1461, 10, -4 },
{ 5458, 10, -4 },
{ 15069, 10, -4 },
{ 9746, 10, -4 },
{ -11429, 10, -4 },
{ -15426, 10, -4 },
{ 1329, 10, -3 },
{ -214, 10, -4 },
{ -31259, 10, -4 },
{ -15536, 10, -4 },
{ -9347, 10, -4 },
{ -3136, 10, -4 },
{ -23159, 10, -4 },
{ 11267, 10, -4 },
{ -54359, 10, -4 },
{ -54359, 10, -4 },
{ 43719, 10, -4 },
{ 54359, 10, -4 },
{ 34402, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
19,
19,
20,
20,
22,
23,
24,
25,
29,
32
},
aid2 {
29,
30,
30,
32,
29,
34,
33,
34,
26,
5,
6,
17,
32,
33
}
}
}
}
}
},
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 { 879, 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 17
},
{
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 10
},
{
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 '00000371E073BC030000000000000000000000000001624000002C00
0000000000005801F800001E00100820000C5CE1970607F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30021F0F0220E00000000000000000000000000
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-prop
yl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen
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 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-prop
yl-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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 "[[(2R,3S,4R,5R)-5-(6-aminopuri
n-9-yl)-3,4-dihydroxy-2-propyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono
hydrogen 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 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-prop
yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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)-2-
propyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate"
},
{
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-2-propyl-tetra
hydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H22N5O13P3/c1-2-3-13(4-28-33(24,25)31-34(26,27
)30-32(21,22)23)9(20)8(19)12(29-13)18-6-17-7-10(14)15-5-16-11(7)18/h5-6,8-9,12
,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t8-,9+,12-,13-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VTGAZKVFAIUFMD-OTMMVIPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -47, 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 "549.04269677"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H22N5O13P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "549.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1(C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)COP(=O)(O)OP(=O)(O
)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 "CCC[C@]1([C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)CO
P(=O)(O)OP(=O)(O)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 { 279, 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 "549.04269677"
}
},
count {
heavy-atom 34,
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
}
}
}