PC-Compounds ::= {
{
id {
id cid 23724715
},
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
},
element {
s,
p,
p,
p,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
6,
6,
7,
8,
8,
9,
10,
11,
14,
15,
17,
17,
18,
20,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
44,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
50,
51,
51,
52,
53,
53,
53,
55,
55,
55,
55,
56,
56,
57,
57,
58,
58,
59,
60,
60,
60,
61,
61,
61,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67
},
aid2 {
62,
66,
7,
10,
11,
13,
9,
12,
14,
16,
12,
15,
18,
19,
35,
42,
43,
40,
41,
95,
45,
107,
108,
116,
58,
57,
119,
121,
62,
63,
68,
43,
49,
50,
50,
52,
49,
59,
54,
59,
54,
117,
118,
63,
64,
120,
67,
68,
130,
31,
32,
33,
69,
35,
36,
70,
34,
71,
72,
37,
73,
74,
35,
75,
76,
39,
77,
78,
38,
79,
80,
44,
81,
82,
46,
83,
41,
42,
84,
43,
85,
45,
86,
87,
47,
88,
89,
90,
91,
48,
92,
51,
93,
94,
53,
96,
97,
52,
98,
56,
99,
54,
100,
101,
102,
57,
58,
60,
61,
62,
103,
63,
104,
105,
106,
109,
110,
111,
112,
113,
114,
115,
65,
122,
123,
68,
124,
125,
67,
126,
127,
128,
129
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
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,
double,
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
}
},
stereo {
tetrahedral {
center 30,
above 31,
top 33,
bottom 32,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 35,
bottom 36,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 7,
top 41,
bottom 42,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 8,
top 43,
bottom 40,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 40,
bottom 45,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 6,
top 23,
bottom 41,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 17,
top 55,
bottom 63,
below 104,
parity any,
type tetrahedral
},
planar {
left 39,
ltop 36,
lbottom 83,
right 46,
rtop 48,
rbottom 92,
parity same,
type planar
},
planar {
left 51,
ltop 47,
lbottom 99,
right 56,
rtop 103,
rbottom 62,
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
},
conformers {
{
x {
{ 214481, 10, -4 },
{ 53548, 10, -4 },
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 318398, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 60252, 10, -4 },
{ 46128, 10, -4 },
{ 92852, 10, -4 },
{ 60968, 10, -4 },
{ 90615, 10, -4 },
{ 111109, 10, -4 },
{ 78888, 10, -4 },
{ 138494, 10, -4 },
{ 106063, 10, -4 },
{ 97897, 10, -4 },
{ 224638, 10, -4 },
{ 144538, 10, -4 },
{ 178996, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 154695, 10, -4 },
{ 189152, 10, -4 },
{ 292524, 10, -4 },
{ 301193, 10, -4 },
{ 294587, 10, -4 },
{ 283396, 10, -4 },
{ 30453, 10, -3 },
{ 308613, 10, -4 },
{ 302256, 10, -4 },
{ 275296, 10, -4 },
{ 266167, 10, -4 },
{ 311398, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 258067, 10, -4 },
{ 67523, 10, -4 },
{ 312461, 10, -4 },
{ 248939, 10, -4 },
{ 304381, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 240838, 10, -4 },
{ 3732, 10, -3 },
{ 305443, 10, -4 },
{ 2866, 10, -3 },
{ 128337, 10, -4 },
{ 23171, 10, -3 },
{ 137466, 10, -4 },
{ 119209, 10, -4 },
{ 2, 10, 0 },
{ 132421, 10, -4 },
{ 124254, 10, -4 },
{ 22361, 10, -3 },
{ 145566, 10, -4 },
{ 162795, 10, -4 },
{ 171923, 10, -4 },
{ 206381, 10, -4 },
{ 197252, 10, -4 },
{ 180024, 10, -4 },
{ 287699, 10, -4 },
{ 295999, 10, -4 },
{ 288419, 10, -4 },
{ 294576, 10, -4 },
{ 286872, 10, -4 },
{ 278944, 10, -4 },
{ 30323, 10, -3 },
{ 310423, 10, -4 },
{ 300766, 10, -4 },
{ 29607, 10, -3 },
{ 27182, 10, -3 },
{ 279748, 10, -4 },
{ 269643, 10, -4 },
{ 261715, 10, -4 },
{ 316408, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 254591, 10, -4 },
{ 262519, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 318129, 10, -4 },
{ 252414, 10, -4 },
{ 244486, 10, -4 },
{ 30935, 10, -4 },
{ 298424, 10, -4 },
{ 301653, 10, -4 },
{ 58819, 10, -4 },
{ 241476, 10, -4 },
{ 311608, 10, -4 },
{ 306102, 10, -4 },
{ 299278, 10, -4 },
{ 231072, 10, -4 },
{ 132444, 10, -4 },
{ 122685, 10, -4 },
{ 114757, 10, -4 },
{ 58346, 10, -4 },
{ 40228, 10, -4 },
{ 14631, 10, -4 },
{ 13808, 10, -3 },
{ 134952, 10, -4 },
{ 126761, 10, -4 },
{ 118595, 10, -4 },
{ 121723, 10, -4 },
{ 129914, 10, -4 },
{ 88084, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 144154, 10, -4 },
{ 155332, 10, -4 },
{ 102428, 10, -4 },
{ 166271, 10, -4 },
{ 158342, 10, -4 },
{ 168447, 10, -4 },
{ 176376, 10, -4 },
{ 202905, 10, -4 },
{ 210833, 10, -4 },
{ 200728, 10, -4 },
{ 1928, 10, -2 },
{ 189789, 10, -4 }
},
y {
{ 10977, 10, -4 },
{ 14993, 10, -4 },
{ 2596, 10, -4 },
{ 4376, 10, -4 },
{ 1436, 10, -3 },
{ -15049, 10, -4 },
{ 7574, 10, -4 },
{ -10005, 10, -4 },
{ -3268, 10, -4 },
{ 22413, 10, -4 },
{ 21698, 10, -4 },
{ 8459, 10, -4 },
{ 8289, 10, -4 },
{ -5505, 10, -4 },
{ 293, 10, -4 },
{ 10696, 10, -4 },
{ -11957, 10, -4 },
{ 13505, 10, -4 },
{ -4752, 10, -4 },
{ -3053, 10, -4 },
{ 13801, 10, -4 },
{ 17363, 10, -4 },
{ -27628, 10, -4 },
{ -43722, 10, -4 },
{ -25675, 10, -4 },
{ -40675, 10, -4 },
{ -55675, 10, -4 },
{ -229, 10, -4 },
{ 3333, 10, -4 },
{ 14017, 10, -4 },
{ 19002, 10, -4 },
{ 4232, 10, -4 },
{ 181, 10, -2 },
{ 3169, 10, -4 },
{ 12297, 10, -4 },
{ 28945, 10, -4 },
{ 12236, 10, -4 },
{ 16319, 10, -4 },
{ 32997, 10, -4 },
{ -1942, 10, -4 },
{ -10022, 10, -4 },
{ -5049, 10, -4 },
{ -18123, 10, -4 },
{ 10455, 10, -4 },
{ 815, 10, -4 },
{ 4294, 10, -3 },
{ 14538, 10, -4 },
{ 48832, 10, -4 },
{ -30675, 10, -4 },
{ -35675, 10, -4 },
{ 8675, 10, -4 },
{ -40675, 10, -4 },
{ 58775, 10, -4 },
{ -45675, 10, -4 },
{ 2074, 10, -4 },
{ 12758, 10, -4 },
{ -2009, 10, -4 },
{ 6157, 10, -4 },
{ -30675, 10, -4 },
{ 11202, 10, -4 },
{ -7055, 10, -4 },
{ 6894, 10, -4 },
{ 3854, 10, -4 },
{ 5635, 10, -4 },
{ 1552, 10, -4 },
{ 5113, 10, -4 },
{ 9196, 10, -4 },
{ 7416, 10, -4 },
{ 10123, 10, -4 },
{ 22387, 10, -4 },
{ 3594, 10, -4 },
{ -1968, 10, -4 },
{ 23234, 10, -4 },
{ 22414, 10, -4 },
{ -2893, 10, -4 },
{ 1243, 10, -4 },
{ 34963, 10, -4 },
{ 28523, 10, -4 },
{ 7102, 10, -4 },
{ 7921, 10, -4 },
{ 21453, 10, -4 },
{ 20634, 10, -4 },
{ 29344, 10, -4 },
{ 2434, 10, -4 },
{ -4493, 10, -4 },
{ -7873, 10, -4 },
{ -22514, 10, -4 },
{ 5321, 10, -4 },
{ 6141, 10, -4 },
{ 5949, 10, -4 },
{ 5129, 10, -4 },
{ 45452, 10, -4 },
{ 19672, 10, -4 },
{ 18853, 10, -4 },
{ -463, 10, -3 },
{ 50551, 10, -4 },
{ 43264, 10, -4 },
{ -35675, 10, -4 },
{ 2507, 10, -4 },
{ 58116, 10, -4 },
{ 6494, 10, -3 },
{ 59434, 10, -4 },
{ 18925, 10, -4 },
{ -5645, 10, -4 },
{ 11291, 10, -4 },
{ 10472, 10, -4 },
{ 28313, 10, -4 },
{ 19792, 10, -4 },
{ -27575, 10, -4 },
{ 8671, 10, -4 },
{ 16862, 10, -4 },
{ 13734, 10, -4 },
{ -4523, 10, -4 },
{ -12714, 10, -4 },
{ -9586, 10, -4 },
{ -11164, 10, -4 },
{ -58775, 10, -4 },
{ -58775, 10, -4 },
{ -14488, 10, -4 },
{ -6396, 10, -4 },
{ 18527, 10, -4 },
{ 10769, 10, -4 },
{ 995, 10, -3 },
{ -3582, 10, -4 },
{ -2763, 10, -4 },
{ -21, 10, -4 },
{ 799, 10, -4 },
{ 1433, 10, -3 },
{ 13511, 10, -4 },
{ -2835, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wavy
},
aid1 {
23,
23,
24,
24,
25,
25,
26,
26,
30,
31,
40,
41,
42,
43,
49,
52,
57
},
aid2 {
49,
50,
50,
52,
49,
59,
54,
59,
33,
36,
7,
8,
45,
23,
52,
54,
17
}
}
}
}
}
},
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 { 19, 10, 2 }
},
{
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 23
},
{
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 30
},
{
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 '00000371F07FBE034000000000000000000000000001E24400002C00
0000000000005801F800001E04100820000F1CE5D70687F0BFCC1718A841A773748280802D3110
B00958A168545883581A40C9401E44080F9602FB01A3FAB8C28F80000000000000000000000000
000000000008000000'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]
(E)-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enethioate"
},
{
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 "(E)-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]-2-oct
enethioic 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]
(E)-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopent
yl]oct-2-enethioate"
},
{
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]
(E)-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enethioate"
},
{
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]
(E)-8-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enethioate"
},
{
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 "(E)-8-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2
-enethioic 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/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)1
2-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(
58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)
43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1
-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-1
1+/t25-,26-,28+,32+,33+,34?,38+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WDBPMRZYBZCIQE-PZZPGARMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -9, 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 "1041.30849032"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H62N7O18P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1041.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC=CCC1C(CCC1=O)CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO
P(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)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 "CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O
)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43
)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 { 406, 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 "1041.30849032"
}
},
count {
heavy-atom 68,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}