PC-Compounds ::= {
{
id {
id cid 87642
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84
},
element {
s,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
7,
7,
8,
9,
11,
12,
14,
14,
15,
17,
18,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
35,
35,
35,
35,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
43,
44,
44,
44,
45,
45,
45,
47,
47,
47,
48,
48
},
aid2 {
48,
84,
6,
11,
12,
13,
8,
10,
15,
16,
9,
10,
17,
19,
30,
31,
28,
29,
55,
32,
38,
66,
67,
37,
69,
70,
76,
42,
46,
31,
33,
34,
34,
36,
33,
43,
41,
43,
42,
44,
71,
41,
72,
73,
46,
47,
79,
29,
30,
49,
31,
50,
32,
51,
52,
53,
54,
36,
56,
37,
38,
39,
40,
41,
42,
57,
58,
59,
60,
61,
62,
63,
64,
65,
68,
45,
74,
75,
46,
77,
78,
48,
80,
81,
82,
83
},
order {
single,
single,
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,
double,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 6,
top 29,
bottom 30,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 31,
bottom 28,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 5,
top 28,
bottom 32,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 21,
bottom 29,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 14,
top 42,
bottom 35,
below 57,
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84
},
conformers {
{
x {
{ 214481, 10, -4 },
{ 53548, 10, -4 },
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 111109, 10, -4 },
{ 92852, 10, -4 },
{ 60252, 10, -4 },
{ 46128, 10, -4 },
{ 60968, 10, -4 },
{ 138494, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 106063, 10, -4 },
{ 144538, 10, -4 },
{ 97897, 10, -4 },
{ 178996, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 154695, 10, -4 },
{ 2866, 10, -3 },
{ 189152, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 128337, 10, -4 },
{ 3732, 10, -3 },
{ 137466, 10, -4 },
{ 119209, 10, -4 },
{ 132421, 10, -4 },
{ 124254, 10, -4 },
{ 2866, 10, -3 },
{ 145566, 10, -4 },
{ 2, 10, 0 },
{ 162795, 10, -4 },
{ 171923, 10, -4 },
{ 180024, 10, -4 },
{ 197252, 10, -4 },
{ 206381, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 132444, 10, -4 },
{ 122685, 10, -4 },
{ 114757, 10, -4 },
{ 13808, 10, -3 },
{ 134952, 10, -4 },
{ 126761, 10, -4 },
{ 118595, 10, -4 },
{ 121723, 10, -4 },
{ 129914, 10, -4 },
{ 58346, 10, -4 },
{ 40228, 10, -4 },
{ 14631, 10, -4 },
{ 144154, 10, -4 },
{ 88084, 10, -4 },
{ 155332, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 166271, 10, -4 },
{ 158342, 10, -4 },
{ 102428, 10, -4 },
{ 168447, 10, -4 },
{ 176376, 10, -4 },
{ 189789, 10, -4 },
{ 200728, 10, -4 },
{ 1928, 10, -2 },
{ 202905, 10, -4 },
{ 210833, 10, -4 },
{ 220141, 10, -4 }
},
y {
{ 26208, 10, -4 },
{ 30224, 10, -4 },
{ 17827, 10, -4 },
{ 19607, 10, -4 },
{ 182, 10, -4 },
{ 22805, 10, -4 },
{ 5226, 10, -4 },
{ 11963, 10, -4 },
{ 15524, 10, -4 },
{ 2369, 10, -3 },
{ 37644, 10, -4 },
{ 36929, 10, -4 },
{ 2352, 10, -3 },
{ 3275, 10, -4 },
{ 9726, 10, -4 },
{ 25927, 10, -4 },
{ 28736, 10, -4 },
{ 29032, 10, -4 },
{ 10479, 10, -4 },
{ 32594, 10, -4 },
{ -12397, 10, -4 },
{ -28492, 10, -4 },
{ -10444, 10, -4 },
{ -25444, 10, -4 },
{ 15002, 10, -4 },
{ -40444, 10, -4 },
{ 18564, 10, -4 },
{ 13289, 10, -4 },
{ 5209, 10, -4 },
{ 10182, 10, -4 },
{ -2892, 10, -4 },
{ 16046, 10, -4 },
{ -15444, 10, -4 },
{ -20444, 10, -4 },
{ 17305, 10, -4 },
{ -25444, 10, -4 },
{ 13222, 10, -4 },
{ 21388, 10, -4 },
{ 26433, 10, -4 },
{ 8176, 10, -4 },
{ -30444, 10, -4 },
{ 19085, 10, -4 },
{ -15444, 10, -4 },
{ 20866, 10, -4 },
{ 16783, 10, -4 },
{ 22647, 10, -4 },
{ 24428, 10, -4 },
{ 20344, 10, -4 },
{ 17665, 10, -4 },
{ 10738, 10, -4 },
{ 7358, 10, -4 },
{ -7283, 10, -4 },
{ 2118, 10, -3 },
{ 2036, 10, -3 },
{ 10601, 10, -4 },
{ -20444, 10, -4 },
{ 9586, 10, -4 },
{ 26522, 10, -4 },
{ 25702, 10, -4 },
{ 23902, 10, -4 },
{ 32093, 10, -4 },
{ 28965, 10, -4 },
{ 10708, 10, -4 },
{ 2517, 10, -4 },
{ 5645, 10, -4 },
{ 43544, 10, -4 },
{ 35023, 10, -4 },
{ -12344, 10, -4 },
{ 743, 10, -4 },
{ 4067, 10, -4 },
{ 8835, 10, -4 },
{ -43544, 10, -4 },
{ -43544, 10, -4 },
{ 26, 10, -1 },
{ 25181, 10, -4 },
{ 33758, 10, -4 },
{ 11649, 10, -4 },
{ 12468, 10, -4 },
{ 12396, 10, -4 },
{ 29562, 10, -4 },
{ 28742, 10, -4 },
{ 1521, 10, -3 },
{ 1603, 10, -3 },
{ 23677, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down
},
aid1 {
21,
21,
22,
22,
23,
23,
24,
24,
28,
29,
30,
31,
33,
36,
37
},
aid2 {
33,
34,
34,
36,
33,
43,
41,
43,
6,
7,
32,
21,
36,
41,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 127, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 10
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 18
},
{
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 "2021.10.14"
},
value binary '00000371F07BBE034000000000000000000000000001624000002C00
0000000000005801F800001E04100820000E1CE5D70687F0BFCC1714A8410771748280802D1110
A00150A168541083581A40C8401E44080F1602D30020F230020900000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphon
ooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]a
mino]butyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphon
ooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
[(3R)-3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-
4-oxobutyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopuri
n-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)p
ropyl]amino]butyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphon
ooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]a
mino]butyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phospho
nooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfan
ylethylamino)propyl]amino]butyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tet
rahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(3R)-3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-d
imethyl-butyl] hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)2
3-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28
-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29
)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RGJOEKWQDUBAIZ-IBOSZNHHSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -58, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "767.11521025"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H36N7O16P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "767.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N
)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2
C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 348, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "767.11521025"
}
},
count {
heavy-atom 48,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}