PC-Compounds ::= {
{
id {
id cid 71297196
},
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
},
element {
p,
p,
p,
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,
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,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
10,
12,
14,
15,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
36,
37,
37,
37,
38,
38,
38,
40,
41,
41,
41,
42,
42,
42,
44
},
aid2 {
7,
9,
10,
11,
9,
13,
15,
16,
12,
13,
17,
18,
28,
29,
26,
59,
27,
60,
31,
39,
75,
45,
45,
76,
77,
28,
35,
36,
30,
39,
58,
32,
39,
61,
36,
40,
35,
44,
43,
44,
43,
73,
74,
27,
28,
46,
29,
47,
48,
31,
49,
32,
33,
50,
51,
52,
38,
53,
34,
54,
55,
37,
56,
57,
40,
62,
41,
63,
64,
65,
66,
67,
43,
42,
68,
69,
45,
70,
71,
72
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 26,
above 5,
top 28,
bottom 27,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 6,
top 26,
bottom 29,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 19,
bottom 26,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 27,
bottom 31,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 20,
top 32,
bottom 33,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 21,
top 38,
bottom 30,
below 53,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 119209, 10, -4 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 205115, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 127309, 10, -4 },
{ 111109, 10, -4 },
{ 137466, 10, -4 },
{ 106063, 10, -4 },
{ 97897, 10, -4 },
{ 125073, 10, -4 },
{ 113345, 10, -4 },
{ 46783, 10, -4 },
{ 190186, 10, -4 },
{ 204213, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 188124, 10, -4 },
{ 67523, 10, -4 },
{ 196793, 10, -4 },
{ 178996, 10, -4 },
{ 170895, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 161767, 10, -4 },
{ 197855, 10, -4 },
{ 20013, 10, -3 },
{ 3732, 10, -3 },
{ 153667, 10, -4 },
{ 144538, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 136438, 10, -4 },
{ 41201, 10, -4 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 183299, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 202585, 10, -4 },
{ 182471, 10, -4 },
{ 174543, 10, -4 },
{ 167419, 10, -4 },
{ 175348, 10, -4 },
{ 18603, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 210279, 10, -4 },
{ 58819, 10, -4 },
{ 165243, 10, -4 },
{ 157314, 10, -4 },
{ 20402, 10, -3 },
{ 198514, 10, -4 },
{ 19169, 10, -3 },
{ 150191, 10, -4 },
{ 158119, 10, -4 },
{ 148014, 10, -4 },
{ 140086, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 88084, 10, -4 },
{ 102428, 10, -4 },
{ 122541, 10, -4 }
},
y {
{ 17879, 10, -4 },
{ 1966, 10, -3 },
{ 2144, 10, -3 },
{ 235, 10, -4 },
{ 5279, 10, -4 },
{ 22857, 10, -4 },
{ 12015, 10, -4 },
{ 9047, 10, -4 },
{ 23743, 10, -4 },
{ 9779, 10, -4 },
{ 2598, 10, -3 },
{ 27304, 10, -4 },
{ 15577, 10, -4 },
{ 13274, 10, -4 },
{ 28788, 10, -4 },
{ 10531, 10, -4 },
{ 1334, 10, -3 },
{ 29541, 10, -4 },
{ -12344, 10, -4 },
{ 18778, 10, -4 },
{ 26844, 10, -4 },
{ -28439, 10, -4 },
{ -10392, 10, -4 },
{ -25392, 10, -4 },
{ -40392, 10, -4 },
{ 5261, 10, -4 },
{ 13341, 10, -4 },
{ -2839, 10, -4 },
{ 10235, 10, -4 },
{ 28563, 10, -4 },
{ 16098, 10, -4 },
{ 33548, 10, -4 },
{ 32646, 10, -4 },
{ 26782, 10, -4 },
{ -15392, 10, -4 },
{ -20392, 10, -4 },
{ 30866, 10, -4 },
{ 43492, 10, -4 },
{ 17716, 10, -4 },
{ -25392, 10, -4 },
{ 25002, 10, -4 },
{ 29085, 10, -4 },
{ -30392, 10, -4 },
{ -15392, 10, -4 },
{ 23221, 10, -4 },
{ -258, 10, -4 },
{ 17718, 10, -4 },
{ -7231, 10, -4 },
{ 741, 10, -3 },
{ 2467, 10, -3 },
{ 21232, 10, -4 },
{ 20413, 10, -4 },
{ 3576, 10, -3 },
{ 3778, 10, -3 },
{ 36961, 10, -4 },
{ 21648, 10, -4 },
{ 22468, 10, -4 },
{ 14178, 10, -4 },
{ 10653, 10, -4 },
{ 27458, 10, -4 },
{ 28123, 10, -4 },
{ -20392, 10, -4 },
{ 36, 10, -1 },
{ 3518, 10, -3 },
{ 42833, 10, -4 },
{ 49656, 10, -4 },
{ 4415, 10, -3 },
{ 19868, 10, -4 },
{ 20687, 10, -4 },
{ 34219, 10, -4 },
{ 334, 10, -2 },
{ -12292, 10, -4 },
{ -43492, 10, -4 },
{ -43492, 10, -4 },
{ 4119, 10, -4 },
{ 3381, 10, -3 },
{ 7681, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
19,
19,
22,
22,
23,
23,
24,
24,
26,
27,
28,
29,
30,
32,
35,
40
},
aid2 {
35,
36,
36,
40,
35,
44,
43,
44,
5,
6,
19,
31,
33,
38,
40,
43
}
}
}
}
}
},
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 { 122, 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 19
},
{
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 16
},
{
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 '00000371F07BBC03000000000000000000000000000162C480002C00
0000000000005801F800001E0010082000083CE1970607F8BFCC1710A84106F17C8080802D1110
A00150A128541083581240C8401E44080F1602D30021F8F8A28000000000000000000000000000
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 "[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetr
ahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy
-phosphoryl] 6-[(4R,5S)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoate"
},
{
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 "6-[(4R,5S)-5-methyl-2-oxo-4-imidazolidinyl]hexanoic acid
[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydr
oxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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 "[[[[(2R,3S,4R,5R)-5-(6-aminopu
rin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosph
oryl]oxy-hydroxyphosphoryl]
6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoate"
},
{
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 "[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxola
n-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]
6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoate"
},
{
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 "[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o
xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-ph
osphoryl] 6-[(4R,5S)-5-methyl-2-oxidanylidene-imidazolidin-4-yl]hexanoate"
},
{
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 "6-[(4R,5S)-2-keto-5-methyl-imidazolidin-4-yl]hexanoic acid
[[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hy
droxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] 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/C20H32N7O15P3/c1-10-11(26-20(31)25-10)5-3-2-4-6-1
3(28)40-44(34,35)42-45(36,37)41-43(32,33)38-7-12-15(29)16(30)19(39-12)27-9-24-
14-17(21)22-8-23-18(14)27/h8-12,15-16,19,29-30H,2-7H2,1H3,(H,32,33)(H,34,35)(H
,36,37)(H2,21,22,23)(H2,25,26,31)/t10-,11+,12+,15+,16+,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RUTXJSYQOQWGNK-DVYGUSRMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -42, 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 "703.11692433"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H32N7O15P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "703.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(NC(=O)N1)CCCCCC(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C
(C(O2)N3C=NC4=C(N=CN=C43)N)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 "C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O
)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)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 { 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 "703.11692433"
}
},
count {
heavy-atom 45,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}