PC-Compounds ::= {
{
id {
id cid 70658632
},
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
},
element {
p,
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,
c,
c,
h,
h,
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,
3,
3,
4,
5,
6,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
21,
22,
22,
22,
23,
24,
24,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
4,
5,
6,
7,
16,
17,
15,
22,
14,
27,
43,
24,
28,
17,
20,
21,
21,
23,
20,
26,
25,
26,
25,
48,
49,
15,
16,
29,
17,
30,
18,
31,
32,
19,
33,
34,
35,
36,
37,
23,
38,
24,
39,
40,
25,
41,
42,
44,
45,
46,
47,
50,
51,
52
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 4,
top 15,
bottom 16,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 17,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 14,
bottom 18,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 9,
bottom 15,
below 32,
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
},
conformers {
{
x {
{ 69492, 10, -4 },
{ 7535, 10, -3 },
{ 4997, 10, -3 },
{ 62788, 10, -4 },
{ 76196, 10, -4 },
{ 62072, 10, -4 },
{ 76912, 10, -4 },
{ 3, 10, 0 },
{ 62727, 10, -4 },
{ 62727, 10, -4 },
{ 44605, 10, -4 },
{ 35944, 10, -4 },
{ 44605, 10, -4 },
{ 65862, 10, -4 },
{ 5997, 10, -3 },
{ 75367, 10, -4 },
{ 65834, 10, -4 },
{ 83467, 10, -4 },
{ 92596, 10, -4 },
{ 53265, 10, -4 },
{ 68563, 10, -4 },
{ 44985, 10, -4 },
{ 53265, 10, -4 },
{ 34985, 10, -4 },
{ 44605, 10, -4 },
{ 35944, 10, -4 },
{ 73123, 10, -4 },
{ 2, 10, 0 },
{ 5974, 10, -3 },
{ 57165, 10, -4 },
{ 80886, 10, -4 },
{ 59709, 10, -4 },
{ 86943, 10, -4 },
{ 79015, 10, -4 },
{ 90064, 10, -4 },
{ 98255, 10, -4 },
{ 95127, 10, -4 },
{ 74763, 10, -4 },
{ 50815, 10, -4 },
{ 43919, 10, -4 },
{ 29155, 10, -4 },
{ 36051, 10, -4 },
{ 56172, 10, -4 },
{ 30575, 10, -4 },
{ 79023, 10, -4 },
{ 71217, 10, -4 },
{ 67223, 10, -4 },
{ 39235, 10, -4 },
{ 49974, 10, -4 },
{ 20011, 10, -4 },
{ 138, 10, -2 },
{ 19989, 10, -4 }
},
y {
{ 28416, 10, -4 },
{ -1626, 10, -4 },
{ 3418, 10, -4 },
{ 20997, 10, -4 },
{ 35836, 10, -4 },
{ 35121, 10, -4 },
{ 21712, 10, -4 },
{ 20773, 10, -4 },
{ -14205, 10, -4 },
{ -303, 10, -2 },
{ -12252, 10, -4 },
{ -27252, 10, -4 },
{ -42252, 10, -4 },
{ 11481, 10, -4 },
{ 3401, 10, -4 },
{ 8374, 10, -4 },
{ -47, 10, -2 },
{ 14238, 10, -4 },
{ 10155, 10, -4 },
{ -17252, 10, -4 },
{ -22252, 10, -4 },
{ 12087, 10, -4 },
{ -27252, 10, -4 },
{ 12104, 10, -4 },
{ -32252, 10, -4 },
{ -17252, 10, -4 },
{ 45352, 10, -4 },
{ 2079, 10, -3 },
{ 12461, 10, -4 },
{ 893, 10, -3 },
{ 555, 10, -3 },
{ -5659, 10, -4 },
{ 19372, 10, -4 },
{ 18552, 10, -4 },
{ 4495, 10, -4 },
{ 7623, 10, -4 },
{ 15814, 10, -4 },
{ -22252, 10, -4 },
{ 14197, 10, -4 },
{ 18194, 10, -4 },
{ 9994, 10, -4 },
{ 5997, 10, -4 },
{ 33215, 10, -4 },
{ -14152, 10, -4 },
{ 47258, 10, -4 },
{ 51252, 10, -4 },
{ 43446, 10, -4 },
{ -45352, 10, -4 },
{ -45352, 10, -4 },
{ 2699, 10, -3 },
{ 20801, 10, -4 },
{ 1459, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
11,
12,
12,
14,
15,
16,
17,
20,
23
},
aid2 {
20,
21,
21,
23,
20,
26,
25,
26,
4,
3,
18,
9,
23,
25
}
}
}
}
}
},
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 { 561, 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 11
},
{
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 9
},
{
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
0000000000005801F800001E0010082000081CE1970607F0BF4C1510A0410661648080802D1110
A001502028541083480240C8401F04080F0002D20021B040000000000000000000000000000000
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,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)
tetrahydrofuran-3-yl] methyl 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,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)
-3-oxolanyl] methyl 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,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-(2-
methoxyethoxy)oxolan-3-yl] methyl 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,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)
oxolan-3-yl] methyl 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,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)
oxolan-3-yl] methyl 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,5R)-5-adenin-9-yl-2-ethyl-4-(2-methoxyethoxy)tetrahyd
rofuran-3-yl] methyl 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/C15H24N5O7P/c1-4-9-11(27-28(21,22)24-3)12(25-6-5-
23-2)15(26-9)20-8-19-10-13(16)17-7-18-14(10)20/h7-9,11-12,15H,4-6H2,1-3H3,(H,2
1,22)(H2,16,17,18)/t9-,11?,12?,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ODQXIJAQJDBCCB-HGOJYGERSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.14133512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H24N5O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)OCCOC)OP(=O)(O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@H]1C(C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)OCCOC)OP(=O)(O
)OC"
},
{
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 { 153, 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 "417.14133512"
}
},
count {
heavy-atom 28,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}