PC-Compounds ::= {
{
id {
id cid 67797098
},
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,
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
5,
5,
6,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29
},
aid2 {
3,
4,
6,
7,
17,
19,
16,
20,
18,
36,
38,
27,
51,
28,
52,
19,
21,
22,
22,
23,
21,
25,
24,
25,
24,
40,
41,
26,
49,
50,
17,
18,
30,
20,
31,
19,
32,
33,
34,
35,
23,
37,
24,
39,
27,
28,
29,
42,
43,
44,
45,
46,
47,
48
},
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 3,
top 18,
bottom 17,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 20,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 19,
bottom 16,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 10,
bottom 18,
below 33,
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 {
{ 131, 10, -2 },
{ 39883, 10, -4 },
{ 2176, 10, -3 },
{ 131, 10, -2 },
{ 42989, 10, -4 },
{ 31, 10, -2 },
{ 81, 10, -2 },
{ 41981, 10, -4 },
{ 59302, 10, -4 },
{ 55719, 10, -4 },
{ 71017, 10, -4 },
{ 59493, 10, -4 },
{ 76441, 10, -4 },
{ 88008, 10, -4 },
{ 33321, 10, -4 },
{ 3042, 10, -3 },
{ 3042, 10, -3 },
{ 39883, 10, -4 },
{ 45719, 10, -4 },
{ 2176, 10, -3 },
{ 61555, 10, -4 },
{ 61555, 10, -4 },
{ 7106, 10, -3 },
{ 78503, 10, -4 },
{ 66936, 10, -4 },
{ 41981, 10, -4 },
{ 36981, 10, -4 },
{ 50642, 10, -4 },
{ 46981, 10, -4 },
{ 3132, 10, -3 },
{ 3132, 10, -3 },
{ 46008, 10, -4 },
{ 48536, 10, -4 },
{ 17775, 10, -4 },
{ 25746, 10, -4 },
{ 38849, 10, -4 },
{ 59629, 10, -4 },
{ 0, 10, 0 },
{ 65657, 10, -4 },
{ 92623, 10, -4 },
{ 89287, 10, -4 },
{ 32232, 10, -4 },
{ 32232, 10, -4 },
{ 54627, 10, -4 },
{ 46656, 10, -4 },
{ 41612, 10, -4 },
{ 50081, 10, -4 },
{ 52351, 10, -4 },
{ 27952, 10, -4 },
{ 33321, 10, -4 },
{ 38881, 10, -4 },
{ 64671, 10, -4 }
},
y {
{ 1975, 10, -3 },
{ 6702, 10, -4 },
{ 2475, 10, -3 },
{ 9749, 10, -4 },
{ 32302, 10, -4 },
{ 1975, 10, -3 },
{ 2841, 10, -3 },
{ 96647, 10, -4 },
{ 79326, 10, -4 },
{ 1475, 10, -3 },
{ 9749, 10, -4 },
{ 32582, 10, -4 },
{ 36154, 10, -4 },
{ 23262, 10, -4 },
{ 74326, 10, -4 },
{ 1975, 10, -3 },
{ 9749, 10, -4 },
{ 22797, 10, -4 },
{ 1475, 10, -3 },
{ 4749, 10, -4 },
{ 22797, 10, -4 },
{ 6702, 10, -4 },
{ 1969, 10, -3 },
{ 26369, 10, -4 },
{ 3926, 10, -3 },
{ 79326, 10, -4 },
{ 87986, 10, -4 },
{ 84326, 10, -4 },
{ 70666, 10, -4 },
{ 28202, 10, -4 },
{ 1297, 10, -4 },
{ 23759, 10, -4 },
{ 9226, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 36917, 10, -4 },
{ 809, 10, -4 },
{ 1438, 10, -3 },
{ 45327, 10, -4 },
{ 27403, 10, -4 },
{ 17195, 10, -4 },
{ 91972, 10, -4 },
{ 84001, 10, -4 },
{ 89076, 10, -4 },
{ 89076, 10, -4 },
{ 67566, 10, -4 },
{ 65296, 10, -4 },
{ 73766, 10, -4 },
{ 77426, 10, -4 },
{ 68126, 10, -4 },
{ 102016, 10, -4 },
{ 82426, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
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,
30,
31,
5,
10,
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 { 55, 10, 1 }
},
{
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 6
},
{
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 '00000371E073BC020000000000000000000000000001624000002C48
0000000000005801F800001E00100820000C9CE1970607F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F1002D30020F030020000000000000000000000000000
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 "(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6
,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;2-amino-2-methyl-pr
opane-1,3-diol"
},
{
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 "(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6
,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;2-amino-2-methylpro
pane-1,3-diol"
},
{
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 "(4aR,6R,7R,7aS)-
6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H
-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;2-amino-2-methylpropane-1,3-diol"
},
{
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 "(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6
,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;2-amino-2-methylpro
pane-1,3-diol"
},
{
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 "(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidany
lidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;2-azanyl
-2-methyl-propane-1,3-diol"
},
{
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 "(4aR,6R,7R,7aS)-6-adenin-9-yl-2-hydroxy-2-keto-4a,6,7,7a-t
etrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;2-amino-2-methyl-propane-1
,3-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H12N5O6P.C4H11NO2/c11-8-5-9(13-2-12-8)15(3-14-
5)10-6(16)7-4(20-10)1-19-22(17,18)21-7;1-4(5,2-6)3-7/h2-4,6-7,10,16H,1H2,(H,17
,18)(H2,11,12,13);6-7H,2-3,5H2,1H3/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 "VQODJTZSOBLLHX-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 "434.13149871"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H23N6O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CO)(CO)N.C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CO)(CO)N.C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=
C43)N)O)OP(=O)(O1)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 { 221, 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 "434.13149871"
}
},
count {
heavy-atom 29,
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
}
}
}