PC-Compounds ::= {
{
id {
id cid 44601584
},
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,
57,
58,
59,
60
},
element {
s,
f,
f,
f,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
36,
37
},
aid2 {
8,
9,
12,
26,
38,
38,
38,
18,
21,
19,
46,
20,
47,
36,
21,
23,
24,
22,
45,
29,
30,
36,
24,
31,
23,
37,
35,
37,
35,
59,
60,
19,
22,
39,
20,
40,
21,
41,
42,
43,
44,
31,
48,
27,
28,
32,
32,
33,
29,
34,
30,
49,
50,
51,
52,
53,
54,
35,
55,
34,
56,
57,
38,
58
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 5,
top 19,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 20,
bottom 18,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 21,
bottom 19,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 11,
bottom 20,
below 42,
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,
57,
58,
59,
60
},
conformers {
{
x {
{ 109777, 10, -4 },
{ 179758, 10, -4 },
{ 176045, 10, -4 },
{ 166112, 10, -4 },
{ 74661, 10, -4 },
{ 90183, 10, -4 },
{ 68902, 10, -4 },
{ 104777, 10, -4 },
{ 114777, 10, -4 },
{ 162361, 10, -4 },
{ 58025, 10, -4 },
{ 101117, 10, -4 },
{ 153758, 10, -4 },
{ 43333, 10, -4 },
{ 52407, 10, -4 },
{ 35179, 10, -4 },
{ 25022, 10, -4 },
{ 83797, 10, -4 },
{ 82751, 10, -4 },
{ 7297, 10, -3 },
{ 6797, 10, -3 },
{ 92457, 10, -4 },
{ 51379, 10, -4 },
{ 53062, 10, -4 },
{ 135758, 10, -4 },
{ 118438, 10, -4 },
{ 135758, 10, -4 },
{ 144698, 10, -4 },
{ 144698, 10, -4 },
{ 153758, 10, -4 },
{ 42251, 10, -4 },
{ 127098, 10, -4 },
{ 118438, 10, -4 },
{ 127098, 10, -4 },
{ 34151, 10, -4 },
{ 162399, 10, -4 },
{ 44307, 10, -4 },
{ 171079, 10, -4 },
{ 83472, 10, -4 },
{ 8854, 10, -3 },
{ 76872, 10, -4 },
{ 65748, 10, -4 },
{ 88472, 10, -4 },
{ 96442, 10, -4 },
{ 101117, 10, -4 },
{ 88894, 10, -4 },
{ 72547, 10, -4 },
{ 55593, 10, -4 },
{ 148634, 10, -4 },
{ 140652, 10, -4 },
{ 140652, 10, -4 },
{ 148634, 10, -4 },
{ 159867, 10, -4 },
{ 155849, 10, -4 },
{ 127098, 10, -4 },
{ 113068, 10, -4 },
{ 127098, 10, -4 },
{ 44944, 10, -4 },
{ 2, 10, 0 },
{ 24385, 10, -4 }
},
y {
{ -467, 10, -4 },
{ -10776, 10, -4 },
{ -24422, 10, -4 },
{ -7063, 10, -4 },
{ 465, 10, -4 },
{ 21169, 10, -4 },
{ 25693, 10, -4 },
{ -9127, 10, -4 },
{ 8193, 10, -4 },
{ -30709, 10, -4 },
{ 6852, 10, -4 },
{ 4533, 10, -4 },
{ -15675, 10, -4 },
{ 28, 10, -3 },
{ 24192, 10, -4 },
{ 25972, 10, -4 },
{ 11942, 10, -4 },
{ 4533, 10, -4 },
{ 14478, 10, -4 },
{ 16557, 10, -4 },
{ 7897, 10, -4 },
{ -467, 10, -4 },
{ 14245, 10, -4 },
{ -1762, 10, -4 },
{ -5467, 10, -4 },
{ -5467, 10, -4 },
{ -15467, 10, -4 },
{ -121, 10, -4 },
{ -20814, 10, -4 },
{ -5259, 10, -4 },
{ 10162, 10, -4 },
{ -467, 10, -4 },
{ -15467, 10, -4 },
{ -20467, 10, -4 },
{ 16026, 10, -4 },
{ -20709, 10, -4 },
{ 30056, 10, -4 },
{ -15742, 10, -4 },
{ -1659, 10, -4 },
{ 12256, 10, -4 },
{ 21376, 10, -4 },
{ 2109, 10, -4 },
{ -5217, 10, -4 },
{ -5217, 10, -4 },
{ 10733, 10, -4 },
{ 27234, 10, -4 },
{ 30709, 10, -4 },
{ -7421, 10, -4 },
{ 467, 10, -3 },
{ 4577, 10, -4 },
{ -25512, 10, -4 },
{ -25604, 10, -4 },
{ -632, 10, -3 },
{ 578, 10, -4 },
{ 5733, 10, -4 },
{ -18567, 10, -4 },
{ -26667, 10, -4 },
{ 36223, 10, -4 },
{ 15578, 10, -4 },
{ 5775, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
14,
14,
15,
15,
16,
16,
18,
19,
20,
21,
23,
25,
25,
26,
26,
27,
31,
33
},
aid2 {
23,
24,
24,
31,
23,
37,
35,
37,
22,
6,
7,
11,
31,
27,
32,
32,
33,
34,
35,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 987, 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 14
},
{
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 4
},
{
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 5
},
{
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 '00000371E07BB9804000000000000000000000000001624000003C58
80000000000058B1FC00001F04104800000C1CE1DF1635F1BF4C1602A80327737470C2803D3110
A009D8B82854988B7822C0D9519F64086F9602DB8827B090800E90000080001000002000010000
200000000000000000'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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetr
ahydrofuran-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline
-6-sulfonamide"
},
{
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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-ox
olanyl]methyl]-2-(2,2,2-trifluoro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-6-su
lfonamide"
},
{
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 "N-[[(2R,3S,4R,5R)-5-(6-
aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,
4-dihydro-1H-isoquinoline-6-sulfonamide"
},
{
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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxola
n-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfona
mide"
},
{
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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o
xolan-2-yl]methyl]-2-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-1H-isoquinoli
ne-6-sulfonamide"
},
{
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 "N-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofu
ran-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfo
namide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H22F3N7O6S/c22-21(23,24)20(34)30-4-3-10-5-12(2
-1-11(10)7-30)38(35,36)29-6-13-15(32)16(33)19(37-13)31-9-28-14-17(25)26-8-27-1
8(14)31/h1-2,5,8-9,13,15-16,19,29,32-33H,3-4,6-7H2,(H2,25,26,27)/t13-,15-,16-,
19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RGRYYBDXQYRSPK-NVQRDWNXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 7, 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 "557.13043711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22F3N7O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "557.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CC2=C1C=C(C=C2)S(=O)(=O)NCC3C(C(C(O3)N4C=NC5=C(N=CN=C
54)N)O)O)C(=O)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CC2=C1C=C(C=C2)S(=O)(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O
3)N4C=NC5=C(N=CN=C54)N)O)O)C(=O)C(F)(F)F"
},
{
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 { 194, 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 "557.13043711"
}
},
count {
heavy-atom 38,
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
}
}
}