PC-Compounds ::= {
{
id {
id cid 71627315
},
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,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137
},
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,
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,
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
},
charge {
{
aid 10,
value -1
},
{
aid 11,
value -1
},
{
aid 14,
value -1
},
{
aid 17,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
7,
7,
8,
13,
16,
16,
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,
38,
38,
38,
38,
39,
40,
40,
41,
41,
42,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
66,
66,
67,
67,
67,
69,
69
},
aid2 {
68,
69,
6,
10,
11,
12,
8,
9,
14,
15,
9,
13,
17,
18,
31,
32,
29,
30,
76,
33,
41,
40,
118,
56,
65,
68,
32,
34,
35,
35,
36,
34,
39,
37,
39,
37,
108,
109,
56,
61,
121,
65,
67,
133,
30,
31,
70,
32,
71,
33,
72,
73,
74,
75,
36,
77,
37,
40,
41,
49,
50,
78,
56,
79,
80,
81,
43,
44,
82,
83,
45,
84,
85,
46,
86,
87,
47,
88,
89,
48,
90,
91,
51,
92,
93,
52,
94,
95,
96,
97,
98,
99,
100,
101,
53,
102,
103,
54,
104,
105,
55,
106,
107,
57,
110,
111,
58,
112,
113,
59,
114,
115,
60,
116,
117,
62,
119,
120,
64,
122,
123,
63,
124,
125,
126,
127,
128,
65,
129,
130,
66,
131,
68,
132,
69,
134,
135,
136,
137
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 6,
top 30,
bottom 31,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 7,
top 32,
bottom 29,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 29,
bottom 33,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 22,
bottom 30,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 16,
top 56,
bottom 38,
below 79,
parity counterclockwise,
type tetrahedral
},
planar {
left 64,
ltop 60,
lbottom 131,
right 66,
rtop 132,
rbottom 68,
parity opposite,
type planar
}
},
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,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137
},
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 },
{ 92852, 10, -4 },
{ 60252, 10, -4 },
{ 46128, 10, -4 },
{ 60968, 10, -4 },
{ 111109, 10, -4 },
{ 90615, 10, -4 },
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{ 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 },
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{ 3732, 10, -3 },
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{ 2, 10, 0 },
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{ 348663, 10, -4 },
{ 13808, 10, -3 },
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{ 129914, 10, -4 },
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{ 278944, 10, -4 },
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{ 347859, 10, -4 },
{ 27182, 10, -3 },
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{ 23291, 10, -4 },
{ 3403, 10, -3 },
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{ 189789, 10, -4 },
{ 200728, 10, -4 },
{ 1928, 10, -2 },
{ 202905, 10, -4 },
{ 210833, 10, -4 }
},
y {
{ 25973, 10, -4 },
{ 29989, 10, -4 },
{ 17591, 10, -4 },
{ 19372, 10, -4 },
{ -53, 10, -4 },
{ 22569, 10, -4 },
{ 4991, 10, -4 },
{ 11727, 10, -4 },
{ 23455, 10, -4 },
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{ 36693, 10, -4 },
{ 23285, 10, -4 },
{ 15289, 10, -4 },
{ 9491, 10, -4 },
{ 25692, 10, -4 },
{ 3039, 10, -4 },
{ 285, 10, -2 },
{ 10244, 10, -4 },
{ 28797, 10, -4 },
{ 32358, 10, -4 },
{ 11943, 10, -4 },
{ -12632, 10, -4 },
{ -28727, 10, -4 },
{ -1068, 10, -3 },
{ -2568, 10, -3 },
{ -4068, 10, -3 },
{ 14767, 10, -4 },
{ 18328, 10, -4 },
{ 13053, 10, -4 },
{ 4973, 10, -4 },
{ 9947, 10, -4 },
{ -3127, 10, -4 },
{ 1581, 10, -3 },
{ -1568, 10, -3 },
{ -2068, 10, -3 },
{ -2568, 10, -3 },
{ -3068, 10, -3 },
{ 17069, 10, -4 },
{ -1568, 10, -3 },
{ 12986, 10, -4 },
{ 21153, 10, -4 },
{ 36657, 10, -4 },
{ 30793, 10, -4 },
{ 32574, 10, -4 },
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{ 29012, 10, -4 },
{ 34354, 10, -4 },
{ 26198, 10, -4 },
{ 7941, 10, -4 },
{ 33096, 10, -4 },
{ 40218, 10, -4 },
{ 27232, 10, -4 },
{ 36135, 10, -4 },
{ 31315, 10, -4 },
{ 1885, 10, -3 },
{ 41999, 10, -4 },
{ 25451, 10, -4 },
{ 37916, 10, -4 },
{ 29534, 10, -4 },
{ 20631, 10, -4 },
{ 4378, 10, -3 },
{ 16548, 10, -4 },
{ 2367, 10, -3 },
{ 22411, 10, -4 },
{ 27753, 10, -4 },
{ 24192, 10, -4 },
{ 2189, 10, -3 },
{ 20109, 10, -4 },
{ 1743, 10, -3 },
{ 10502, 10, -4 },
{ 7122, 10, -4 },
{ -7519, 10, -4 },
{ 20945, 10, -4 },
{ 20125, 10, -4 },
{ 10365, 10, -4 },
{ -2068, 10, -3 },
{ -12579, 10, -4 },
{ 9351, 10, -4 },
{ 26287, 10, -4 },
{ 25467, 10, -4 },
{ 41791, 10, -4 },
{ 40971, 10, -4 },
{ 25659, 10, -4 },
{ 26478, 10, -4 },
{ 2744, 10, -3 },
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{ 4001, 10, -3 },
{ 39191, 10, -4 },
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{ 42752, 10, -4 },
{ 23878, 10, -4 },
{ 24698, 10, -4 },
{ 2922, 10, -3 },
{ 3004, 10, -3 },
{ 23666, 10, -4 },
{ 31857, 10, -4 },
{ 28729, 10, -4 },
{ 10473, 10, -4 },
{ 2281, 10, -4 },
{ 5409, 10, -4 },
{ 3823, 10, -3 },
{ 3741, 10, -3 },
{ 45352, 10, -4 },
{ 44533, 10, -4 },
{ 22098, 10, -4 },
{ 22917, 10, -4 },
{ -4378, 10, -3 },
{ -4378, 10, -3 },
{ 31001, 10, -4 },
{ 3182, 10, -3 },
{ 36449, 10, -4 },
{ 35629, 10, -4 },
{ 47133, 10, -4 },
{ 46313, 10, -4 },
{ 20317, 10, -4 },
{ 21136, 10, -4 },
{ 508, 10, -4 },
{ 32782, 10, -4 },
{ 33601, 10, -4 },
{ 86, 10, -2 },
{ 34668, 10, -4 },
{ 33849, 10, -4 },
{ 25765, 10, -4 },
{ 24945, 10, -4 },
{ 38757, 10, -4 },
{ 47415, 10, -4 },
{ 48802, 10, -4 },
{ 11414, 10, -4 },
{ 12233, 10, -4 },
{ 17503, 10, -4 },
{ 33921, 10, -4 },
{ 12161, 10, -4 },
{ 29326, 10, -4 },
{ 28507, 10, -4 },
{ 14975, 10, -4 },
{ 15794, 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 {
22,
22,
23,
23,
24,
24,
25,
25,
29,
30,
31,
32,
34,
36,
40
},
aid2 {
34,
35,
35,
36,
34,
39,
37,
39,
6,
7,
33,
22,
36,
37,
16
}
}
}
}
}
},
charge -4,
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 { 171, 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 5
},
{
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 36
},
{
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 '00000371F07FBE034000000000000000000000000001624000002C00
0000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8412773748280802D3110
B00958A168545883581A40C9401E44080F9602FB01A3F2B0820900000000000000000000000000
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)-4-hydroxy-2-[[[[(3R)-
3-hydroxy-4-[[3-[2-[(E)-icos-2-enoyl]sulfanylethylamino]-3-oxo-propyl]amino]-2
,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetr
ahydrofuran-3-yl] phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-
3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[[(E)-1-oxoeicos-2-enyl]thio]ethyl
amino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3-ox
olanyl] phosphate"
},
{
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-aminopurin
-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(E)-icos-2-enoyl
]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophospho
ryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
},
{
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)-4-hydroxy-2-[[[[(3R)-
3-hydroxy-4-[[3-[2-[(E)-icos-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,
2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3
-yl] phosphate"
},
{
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)-2-[[[[(3R)-4-[[3-[2-[
(E)-icos-2-enoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethy
l-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phos
phoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-adenin-9-yl-2-[[[[(3R)-4-[[3-[2-[[(E)-eic
os-2-enoyl]thio]ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl
-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydro
furan-3-yl] phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-1
6-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(
59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)
45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,
44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b21-20+/t30-,34-,35-,36
+,40-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ROOFWBIMBMJYGA-DSAUMYHJSA-J"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "1055.36052589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H68N7O17P3S-4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1056.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCCCC=CC(=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 "CCCCCCCCCCCCCCCCC/C=C/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 "2021.05.07"
},
value fval { 4, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1055.36052589"
}
},
count {
heavy-atom 69,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}