PC-Compounds ::= {
{
id {
id cid 123909
},
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,
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
}
},
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,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
37,
38,
39,
39,
39,
39,
40,
40,
41,
41,
43,
43,
43,
44,
44,
44,
45,
47,
47,
47,
48,
48,
48,
50,
50,
50,
51,
51,
52,
53,
53,
53,
54,
54,
54
},
aid2 {
51,
52,
6,
9,
10,
13,
8,
11,
14,
16,
11,
12,
17,
18,
33,
34,
31,
32,
62,
35,
73,
74,
41,
76,
40,
79,
83,
46,
49,
52,
55,
95,
55,
34,
36,
37,
37,
38,
36,
45,
42,
45,
42,
77,
78,
46,
47,
80,
49,
50,
86,
32,
33,
56,
34,
57,
35,
58,
59,
60,
61,
38,
63,
42,
40,
41,
43,
44,
46,
64,
65,
66,
67,
68,
69,
70,
71,
72,
75,
48,
81,
82,
49,
84,
85,
51,
87,
88,
89,
90,
53,
54,
55,
91,
92,
93,
94
},
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,
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
}
},
stereo {
tetrahedral {
center 31,
above 6,
top 32,
bottom 33,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 7,
top 34,
bottom 31,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 31,
bottom 35,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 24,
bottom 32,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 15,
top 46,
bottom 39,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 52,
top 54,
bottom 55,
below 91,
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 {
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{ 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 },
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{ 106063, 10, -4 },
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{ 178996, 10, -4 },
{ 224638, 10, -4 },
{ 248939, 10, -4 },
{ 241866, 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 },
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{ 3732, 10, -3 },
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{ 2866, 10, -3 },
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{ 124254, 10, -4 },
{ 2, 10, 0 },
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{ 22361, 10, -3 },
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{ 54309, 10, -4 },
{ 4122, 10, -3 },
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{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
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{ 22605, 10, -3 },
{ 236849, 10, -4 },
{ 230044, 10, -4 },
{ 224515, 10, -4 },
{ 254598, 10, -4 }
},
y {
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{ 182, 10, -4 },
{ 22805, 10, -4 },
{ 5226, 10, -4 },
{ 11963, 10, -4 },
{ 37644, 10, -4 },
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{ 2369, 10, -3 },
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{ 2352, 10, -3 },
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{ -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 },
{ 37936, 10, -4 },
{ 23906, 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 },
{ 4067, 10, -4 },
{ -43544, 10, -4 },
{ -43544, 10, -4 },
{ 743, 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 },
{ 3052, 10, -3 },
{ 38573, 10, -4 },
{ 44103, 10, -4 },
{ 37298, 10, -4 },
{ 27238, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
wavy
},
aid1 {
24,
24,
25,
25,
26,
26,
27,
27,
31,
32,
33,
34,
36,
38,
40,
53
},
aid2 {
36,
37,
37,
38,
36,
45,
42,
45,
6,
7,
35,
24,
38,
42,
15,
54
}
}
}
}
}
},
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 { 153, 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 24
},
{
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 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 "2021.10.14"
},
value binary '00000371F07BBE034000000000000000000000000001624000002C00
0000000000005801F800001E04100820000F1CE5D70687F8BFCC1718A84107F17C8280802D1110
B00150A168541083581E68C8401E44080F3602F30020F230020900000000000000000000000000
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 "3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-
hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hyd
roxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl
sulfanyl]-2-methyl-3-oxo-propanoic acid"
},
{
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 "3-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4
-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosph
oryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]
-2-methyl-3-oxopropanoic acid"
},
{
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 "3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,
5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-h
ydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amin
o]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid"
},
{
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 "3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-
hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphospho
ryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-m
ethyl-3-oxopropanoic acid"
},
{
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 "3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-
oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-p
hosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfa
nyl]-2-methyl-3-oxidanylidene-propanoic acid"
},
{
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 "3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-
3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-pho
sphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-3-
keto-2-methyl-propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(
33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)
42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4
-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41
,42)/t12?,13-,16-,17-,18+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MZFOKIKEPGUZEN-FBMOWMAESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -54, 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 "867.13125424"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H40N7O19P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "867.6"
},
{
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(=O)O)C(=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 "2021.10.14"
},
value sval "CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](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 "2021.10.14"
},
value fval { 426, 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 "867.13125424"
}
},
count {
heavy-atom 55,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}