PC-Compounds ::= {
{
id {
id cid 439173
},
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,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95
},
element {
s,
p,
p,
p,
o,
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,
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,
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,
10,
12,
14,
15,
15,
17,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
35,
36,
37,
37,
37,
37,
38,
38,
39,
39,
41,
41,
41,
42,
42,
42,
43,
45,
45,
45,
46,
46,
46,
48,
48,
48,
49,
49,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53
},
aid2 {
49,
50,
6,
9,
10,
13,
8,
11,
14,
16,
11,
12,
17,
18,
31,
32,
29,
30,
60,
33,
71,
72,
39,
74,
38,
75,
81,
44,
47,
50,
32,
34,
35,
35,
36,
34,
43,
40,
43,
40,
76,
77,
44,
45,
78,
47,
48,
84,
30,
31,
54,
32,
55,
33,
56,
57,
58,
59,
36,
61,
40,
38,
39,
41,
42,
44,
62,
63,
64,
65,
66,
67,
68,
69,
70,
73,
46,
79,
80,
47,
82,
83,
49,
85,
86,
87,
88,
51,
52,
89,
90,
53,
91,
92,
93,
94,
95
},
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,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 6,
top 30,
bottom 31,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 7,
top 32,
bottom 29,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 29,
bottom 33,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 22,
bottom 30,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 15,
top 37,
bottom 44,
below 62,
parity any,
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,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95
},
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 },
{ 60252, 10, -4 },
{ 46128, 10, -4 },
{ 92852, 10, -4 },
{ 111109, 10, -4 },
{ 60968, 10, -4 },
{ 90615, 10, -4 },
{ 138494, 10, -4 },
{ 78888, 10, -4 },
{ 106063, 10, -4 },
{ 97897, 10, -4 },
{ 144538, 10, -4 },
{ 178996, 10, -4 },
{ 224638, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 154695, 10, -4 },
{ 189152, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 128337, 10, -4 },
{ 137466, 10, -4 },
{ 119209, 10, -4 },
{ 2866, 10, -3 },
{ 132421, 10, -4 },
{ 124254, 10, -4 },
{ 2, 10, 0 },
{ 145566, 10, -4 },
{ 162795, 10, -4 },
{ 171923, 10, -4 },
{ 180024, 10, -4 },
{ 197252, 10, -4 },
{ 206381, 10, -4 },
{ 22361, 10, -3 },
{ 23171, 10, -3 },
{ 240838, 10, -4 },
{ 248939, 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 },
{ 88084, 10, -4 },
{ 144154, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 155332, 10, -4 },
{ 166271, 10, -4 },
{ 158342, 10, -4 },
{ 102428, 10, -4 },
{ 168447, 10, -4 },
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{ 189789, 10, -4 },
{ 200728, 10, -4 },
{ 1928, 10, -2 },
{ 202905, 10, -4 },
{ 210833, 10, -4 },
{ 235186, 10, -4 },
{ 227257, 10, -4 },
{ 237362, 10, -4 },
{ 245291, 10, -4 },
{ 252574, 10, -4 },
{ 253961, 10, -4 },
{ 245303, 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 },
{ 37644, 10, -4 },
{ 36929, 10, -4 },
{ 2369, 10, -3 },
{ 15524, 10, -4 },
{ 2352, 10, -3 },
{ 9726, 10, -4 },
{ 3275, 10, -4 },
{ 25927, 10, -4 },
{ 28736, 10, -4 },
{ 10479, 10, -4 },
{ 29032, 10, -4 },
{ 32594, 10, -4 },
{ 12178, 10, -4 },
{ -12397, 10, -4 },
{ -28492, 10, -4 },
{ -10444, 10, -4 },
{ -25444, 10, -4 },
{ -40444, 10, -4 },
{ 15002, 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 },
{ -25444, 10, -4 },
{ 17305, 10, -4 },
{ 13222, 10, -4 },
{ 21388, 10, -4 },
{ -30444, 10, -4 },
{ 26433, 10, -4 },
{ 8176, 10, -4 },
{ -15444, 10, -4 },
{ 19085, 10, -4 },
{ 20866, 10, -4 },
{ 16783, 10, -4 },
{ 22647, 10, -4 },
{ 24428, 10, -4 },
{ 20344, 10, -4 },
{ 22125, 10, -4 },
{ 27989, 10, -4 },
{ 23906, 10, -4 },
{ 2977, 10, -3 },
{ 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 },
{ 4067, 10, -4 },
{ 743, 10, -4 },
{ -43544, 10, -4 },
{ -43544, 10, -4 },
{ 8835, 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 },
{ 33123, 10, -4 },
{ 32303, 10, -4 },
{ 18772, 10, -4 },
{ 19591, 10, -4 },
{ 24747, 10, -4 },
{ 33405, 10, -4 },
{ 34792, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wavy
},
aid1 {
22,
22,
23,
23,
24,
24,
25,
25,
29,
30,
31,
32,
34,
36,
38
},
aid2 {
34,
35,
35,
36,
34,
43,
40,
43,
6,
7,
33,
22,
36,
40,
15
}
}
}
}
}
},
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 { 141, 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 22
},
{
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 9
},
{
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 22
},
{
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 '00000371F07BBE034000000000000000000000000001624000002C00
0000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8410771748280802D1110
B00150A168541083581A60C8401E44080F1602F30020F230020900000000000000000000000000
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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydro
xy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-
phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl]
butanethioate"
},
{
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 "butanethioic acid
S-[2-[[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-
2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-d
imethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester"
},
{
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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R
)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydrox
yphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]pro
panoylamino]ethyl] butanethioate"
},
{
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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydro
xy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]o
xy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] butanethioate"
},
{
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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxida
nyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosph
oryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl]
butanethioate"
},
{
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 "butanethioic acid
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydr
ofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,
3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-2
8-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(
35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,
1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,
19-,20?,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CRFNGMNYKDXRTN-XBTRWLRFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -48, 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 "837.15707506"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H42N7O17P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "837.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C
(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@
@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)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 { 389, 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 "837.15707506"
}
},
count {
heavy-atom 53,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}