PC-Compounds ::= {
{
id {
id cid 70674509
},
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,
p,
p,
p,
f,
o,
o,
o,
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,
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,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
11,
14,
17,
19,
20,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
34
},
aid2 {
9,
10,
11,
12,
10,
13,
14,
15,
13,
16,
17,
18,
16,
19,
20,
21,
36,
29,
30,
27,
43,
28,
44,
31,
48,
49,
50,
51,
52,
29,
32,
33,
33,
34,
32,
36,
35,
36,
35,
46,
47,
28,
29,
37,
30,
38,
39,
31,
40,
41,
42,
34,
45,
35
},
order {
single,
single,
single,
double,
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,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double
}
},
stereo {
tetrahedral {
center 27,
above 7,
top 29,
bottom 28,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 30,
bottom 27,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 6,
top 27,
bottom 22,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 6,
top 31,
bottom 28,
below 40,
parity counterclockwise,
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 {
{ 59134, 10, -4 },
{ 62765, 10, -4 },
{ 66395, 10, -4 },
{ 70026, 10, -4 },
{ 2, 10, 0 },
{ 52686, 10, -4 },
{ 76146, 10, -4 },
{ 76183, 10, -4 },
{ 62208, 10, -4 },
{ 56061, 10, -4 },
{ 6865, 10, -3 },
{ 49618, 10, -4 },
{ 69469, 10, -4 },
{ 55345, 10, -4 },
{ 70185, 10, -4 },
{ 63322, 10, -4 },
{ 75911, 10, -4 },
{ 56879, 10, -4 },
{ 7673, 10, -3 },
{ 62606, 10, -4 },
{ 77446, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 68066, 10, -4 },
{ 68083, 10, -4 },
{ 5855, 10, -3 },
{ 58578, 10, -4 },
{ 55504, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 73595, 10, -4 },
{ 67124, 10, -4 },
{ 62926, 10, -4 },
{ 52456, 10, -4 },
{ 51695, 10, -4 },
{ 50025, 10, -4 },
{ 81814, 10, -4 },
{ 81843, 10, -4 },
{ 67479, 10, -4 },
{ 31951, 10, -4 },
{ 4269, 10, -3 },
{ 7325, 10, -3 },
{ 49445, 10, -4 },
{ 80511, 10, -4 },
{ 74824, 10, -4 },
{ 56706, 10, -4 }
},
y {
{ 9579, 10, -4 },
{ 26514, 10, -4 },
{ 4345, 10, -3 },
{ 60386, 10, -4 },
{ -40606, 10, -4 },
{ -24953, 10, -4 },
{ -35871, 10, -4 },
{ -14116, 10, -4 },
{ 63, 10, -4 },
{ 19095, 10, -4 },
{ 12652, 10, -4 },
{ 6505, 10, -4 },
{ 33934, 10, -4 },
{ 33219, 10, -4 },
{ 1981, 10, -3 },
{ 52966, 10, -4 },
{ 46524, 10, -4 },
{ 40377, 10, -4 },
{ 67806, 10, -4 },
{ 6709, 10, -3 },
{ 53682, 10, -4 },
{ -42558, 10, -4 },
{ -58653, 10, -4 },
{ -40606, 10, -4 },
{ -55606, 10, -4 },
{ -70606, 10, -4 },
{ -2998, 10, -3 },
{ -1998, 10, -3 },
{ -33053, 10, -4 },
{ -16873, 10, -4 },
{ -7357, 10, -4 },
{ -45606, 10, -4 },
{ -50606, 10, -4 },
{ -55606, 10, -4 },
{ -60606, 10, -4 },
{ -45606, 10, -4 },
{ -27174, 10, -4 },
{ -13854, 10, -4 },
{ -37445, 10, -4 },
{ -15892, 10, -4 },
{ -2465, 10, -4 },
{ -10258, 10, -4 },
{ -33359, 10, -4 },
{ -16647, 10, -4 },
{ -50606, 10, -4 },
{ -73706, 10, -4 },
{ -73706, 10, -4 },
{ 8496, 10, -4 },
{ 31313, 10, -4 },
{ 42367, 10, -4 },
{ 73706, 10, -4 },
{ 65184, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
29,
30,
32,
34
},
aid2 {
32,
33,
33,
34,
32,
36,
35,
36,
7,
8,
22,
31,
34,
35
}
}
}
}
}
},
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 { 1, 10, 3 }
},
{
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 21
},
{
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 8
},
{
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 '00000371E073BF038000000000000000000000000001624000002C00
0000000000005801F800001F0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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 "[[(2S,3R,4R,5S)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[hydroxy(phosphonooxy)phosphoryl] 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 "[[(2S,3R,4R,5S)-5-(6-amino-2-fluoro-9-purinyl)-3,4-dihydro
xy-2-oxolanyl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl]
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 "[[(2S,3R,4R,5S)-5-(6-amino-2-f
luoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[hydroxy(phosphonooxy)phosphoryl] 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 "[[(2S,3R,4R,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydro
xyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl]
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 "[[(2S,3R,4R,5S)-5-(6-azanyl-2-fluoranyl-purin-9-yl)-3,4-bi
s(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[oxidanyl(phosphonooxy)phosphoryl] 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 "[[(2S,3R,4R,5S)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[hydroxy(phosphonooxy)phosphoryl] 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/C10H16FN5O16P4/c11-10-14-7(12)4-8(15-10)16(2-13-4
)9-6(18)5(17)3(29-9)1-28-34(22,23)31-36(26,27)32-35(24,25)30-33(19,20)21/h2-3,
5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H,26,27)(H2,12,14,15)(H2,19,20,21)/t3-,5-,
6+,9-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DWVNEVPTZURXNH-HJGQOHIQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -64, 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 "604.95265559"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H16FN5O16P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.15"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)
OP(=O)(O)O)O)O)F)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=NC2=C(N=C(N=C2N1[C@@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(O
)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F)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 { 326, 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 "604.95265559"
}
},
count {
heavy-atom 36,
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
}
}
}