PC-Compounds ::= {
{
id {
id cid 16148888
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
35,
35,
36,
36,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
80,
80,
81,
81,
82,
83,
83,
84
},
aid2 {
37,
75,
38,
76,
39,
77,
40,
78,
37,
38,
39,
40,
11,
13,
15,
19,
12,
14,
16,
20,
13,
17,
23,
14,
18,
24,
37,
39,
38,
40,
16,
21,
22,
22,
27,
21,
28,
25,
29,
26,
30,
25,
26,
31,
33,
32,
34,
35,
36,
31,
42,
32,
41,
33,
43,
34,
44,
49,
50,
45,
46,
41,
47,
42,
48,
51,
52,
47,
53,
48,
54,
53,
55,
54,
56,
57,
58,
55,
60,
56,
59,
57,
59,
58,
60,
61,
62,
63,
64,
65,
66,
67,
68,
65,
69,
66,
70,
68,
69,
67,
70,
71,
72,
71,
72,
73,
74,
73,
74,
74,
79,
85,
86,
80,
87,
88,
89,
90,
91,
92,
93,
94,
81,
83,
82,
84,
82,
95,
96,
84,
97,
98
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 13,
bottom 15,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 12,
top 14,
bottom 16,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 13,
bottom 17,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 14,
bottom 18,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 11,
bottom 37,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 12,
bottom 38,
below 40,
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,
96,
97,
98
},
conformers {
{
x {
{ 111645, 10, -4 },
{ 73003, 10, -4 },
{ 79998, 10, -4 },
{ 47066, 10, -4 },
{ 112453, 10, -4 },
{ 57758, 10, -4 },
{ 89074, 10, -4 },
{ 62066, 10, -4 },
{ 88328, 10, -4 },
{ 70729, 10, -4 },
{ 97389, 10, -4 },
{ 62068, 10, -4 },
{ 97311, 10, -4 },
{ 62066, 10, -4 },
{ 79389, 10, -4 },
{ 79389, 10, -4 },
{ 97389, 10, -4 },
{ 62068, 10, -4 },
{ 84316, 10, -4 },
{ 70889, 10, -4 },
{ 70729, 10, -4 },
{ 88328, 10, -4 },
{ 104751, 10, -4 },
{ 52968, 10, -4 },
{ 70889, 10, -4 },
{ 8077, 10, -3 },
{ 102749, 10, -4 },
{ 52968, 10, -4 },
{ 92364, 10, -4 },
{ 61909, 10, -4 },
{ 110386, 10, -4 },
{ 471, 10, -2 },
{ 102306, 10, -4 },
{ 52888, 10, -4 },
{ 61909, 10, -4 },
{ 89466, 10, -4 },
{ 105717, 10, -4 },
{ 66016, 10, -4 },
{ 88794, 10, -4 },
{ 57066, 10, -4 },
{ 52888, 10, -4 },
{ 99229, 10, -4 },
{ 77012, 10, -4 },
{ 64681, 10, -4 },
{ 112329, 10, -4 },
{ 42579, 10, -4 },
{ 66858, 10, -4 },
{ 74725, 10, -4 },
{ 117503, 10, -4 },
{ 37953, 10, -4 },
{ 42754, 10, -4 },
{ 108246, 10, -4 },
{ 110142, 10, -4 },
{ 44894, 10, -4 },
{ 118262, 10, -4 },
{ 35945, 10, -4 },
{ 56906, 10, -4 },
{ 84962, 10, -4 },
{ 35156, 10, -4 },
{ 117176, 10, -4 },
{ 99388, 10, -4 },
{ 47986, 10, -4 },
{ 127312, 10, -4 },
{ 27387, 10, -4 },
{ 88581, 10, -4 },
{ 56651, 10, -4 },
{ 30892, 10, -4 },
{ 117942, 10, -4 },
{ 128168, 10, -4 },
{ 27112, 10, -4 },
{ 37273, 10, -4 },
{ 104728, 10, -4 },
{ 2, 10, 0 },
{ 36743, 10, -4 },
{ 114272, 10, -4 },
{ 82058, 10, -4 },
{ 79718, 10, -4 },
{ 42066, 10, -4 },
{ 113233, 10, -4 },
{ 91921, 10, -4 },
{ 103704, 10, -4 },
{ 96174, 10, -4 },
{ 108672, 10, -4 },
{ 101223, 10, -4 },
{ 119701, 10, -4 },
{ 108093, 10, -4 },
{ 77576, 10, -4 },
{ 83421, 10, -4 },
{ 73521, 10, -4 },
{ 79545, 10, -4 },
{ 85916, 10, -4 },
{ 47435, 10, -4 },
{ 38966, 10, -4 },
{ 36697, 10, -4 },
{ 100688, 10, -4 },
{ 9123, 10, -3 },
{ 11354, 10, -3 },
{ 104347, 10, -4 }
},
y {
{ 7041, 10, -4 },
{ -26545, 10, -4 },
{ 20587, 10, -4 },
{ -19191, 10, -4 },
{ 22322, 10, -4 },
{ -25215, 10, -4 },
{ 35339, 10, -4 },
{ -27851, 10, -4 },
{ 1482, 10, -3 },
{ -5526, 10, -4 },
{ 9682, 10, -4 },
{ -526, 10, -4 },
{ 20103, 10, -4 },
{ -10531, 10, -4 },
{ 9474, 10, -4 },
{ -526, 10, -4 },
{ -734, 10, -4 },
{ 9474, 10, -4 },
{ 23913, 10, -4 },
{ -15941, 10, -4 },
{ 14474, 10, -4 },
{ -5873, 10, -4 },
{ 17134, 10, -4 },
{ -5595, 10, -4 },
{ 24889, 10, -4 },
{ -17013, 10, -4 },
{ -9544, 10, -4 },
{ 14542, 10, -4 },
{ 30617, 10, -4 },
{ -21219, 10, -4 },
{ -2461, 10, -4 },
{ 6521, 10, -4 },
{ 27319, 10, -4 },
{ -16011, 10, -4 },
{ 30166, 10, -4 },
{ -22554, 10, -4 },
{ 14931, 10, -4 },
{ -19575, 10, -4 },
{ 25343, 10, -4 },
{ -19191, 10, -4 },
{ 24958, 10, -4 },
{ -19236, 10, -4 },
{ 41011, 10, -4 },
{ -3132, 10, -3 },
{ 2429, 10, -3 },
{ -16248, 10, -4 },
{ 39213, 10, -4 },
{ -34296, 10, -4 },
{ 5219, 10, -4 },
{ 1761, 10, -4 },
{ 27608, 10, -4 },
{ -23912, 10, -4 },
{ 34603, 10, -4 },
{ -26403, 10, -4 },
{ 15662, 10, -4 },
{ -8353, 10, -4 },
{ 42285, 10, -4 },
{ -33308, 10, -4 },
{ 20398, 10, -4 },
{ -19074, 10, -4 },
{ 36321, 10, -4 },
{ -36406, 10, -4 },
{ 20765, 10, -4 },
{ -13824, 10, -4 },
{ 37664, 10, -4 },
{ -42285, 10, -4 },
{ 11039, 10, -4 },
{ -7511, 10, -4 },
{ 31119, 10, -4 },
{ -23977, 10, -4 },
{ 40045, 10, -4 },
{ -34473, 10, -4 },
{ -5497, 10, -4 },
{ -30422, 10, -4 },
{ -2473, 10, -4 },
{ -30471, 10, -4 },
{ 10591, 10, -4 },
{ -10531, 10, -4 },
{ -12287, 10, -4 },
{ -3081, 10, -3 },
{ -15241, 10, -4 },
{ -21785, 10, -4 },
{ -21039, 10, -4 },
{ -27513, 10, -4 },
{ -5467, 10, -4 },
{ -298, 10, -3 },
{ -34756, 10, -4 },
{ -24423, 10, -4 },
{ 10764, 10, -4 },
{ 4393, 10, -4 },
{ 10417, 10, -4 },
{ -7431, 10, -4 },
{ -5161, 10, -4 },
{ -13631, 10, -4 },
{ -9824, 10, -4 },
{ -18044, 10, -4 },
{ -24879, 10, -4 },
{ -32869, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
13,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
35,
35,
36,
36,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
79,
79,
80,
80,
81,
83
},
aid2 {
19,
20,
23,
24,
37,
38,
16,
21,
22,
22,
27,
21,
28,
25,
29,
26,
30,
25,
26,
31,
33,
32,
34,
35,
36,
31,
42,
32,
41,
33,
43,
34,
44,
49,
50,
45,
46,
41,
47,
42,
48,
51,
52,
47,
53,
48,
54,
53,
55,
54,
56,
57,
58,
55,
60,
56,
59,
57,
59,
58,
60,
61,
62,
63,
64,
65,
66,
67,
68,
65,
69,
66,
70,
68,
69,
67,
70,
71,
72,
71,
72,
73,
74,
73,
74,
74,
81,
83,
82,
84,
82,
84
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 6, 10, 3 }
},
{
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 8
},
{
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 0
},
{
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 4
},
{
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 '00000371C07C3C000000000000000000000018300001020408103040
81020408000000010000001A00000000000E00A09802320880000400880220D208000200002000
0008880100088808263688311882300025E00108A80788C8F08FC0000000000000008000000000
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 "dimethyl
4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05,47.06,47.06,51.07,5
3.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,36.018,59.019,61.020,35.0
21,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46.028,43.029,41.032,40.03
3,38.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(72),7(53),8(45),9(55
),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,27(46),28(43),29,32
(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentriacontaene-5,65-dica
rboxylate"
},
{
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 "4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05,
47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,36.018
,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46.028,
43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(7
2),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,
27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentri
acontaene-5,65-dicarboxylic acid dimethyl 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 "dimethyl
4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05,47<
/SUP>.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37
.016,57.017,36.018,59.019,61
.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46
.028,43.029,41.032,40.033,38
.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(72),7(53),8(45),9(55),10(44),11(74),12,14,16,18
(59),19(61),20(35),21,23(31),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(6
0),54(58),56,62,69(73),70-hentriacontaene-5,65-dicarboxylate"
},
{
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 "dimethyl
4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05,47.06,47.06,51.07,5
3.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,36.018,59.019,61.020,35.0
21,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46.028,43.029,41.032,40.03
3,38.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(72),7(53),8(45),9(55
),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,27(46),28(43),29,32
(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentriacontaene-5,65-dica
rboxylate"
},
{
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 "dimethyl
4,66-bis(oxidanylidene)-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05,47.06,
47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,36.018,59.01
9,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46.028,43.029
,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(72),7(5
3),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,27(46)
,28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentriaconta
ene-5,65-dicarboxylate"
},
{
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 "4,66-diketo-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05
,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,36.01
8,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46.028
,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(
72),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25
,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentr
iacontaene-5,65-dicarboxylic acid dimethyl 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/C76H14O8/c1-81-67(77)75-69(79)83-7-9-3-5-10(6-4-9
)8-84-70(80)76(68(78)82-2)72-60-48-40-32-24-16-11-12-14-17-21-15(12)23-19-13(1
1)18-22(16)34(40)42-36-25(18)29-27(19)37-31(23)39-33(21)41-35-26(17)30-28(20(1
4)24)38(32)52(60)54-44(30)45(35)55-58(64(54)72)65-66-57-56(62(50(42)48)74(66,7
2)76)46(36)43(29)53-51(37)59-47(39)49(41)61(55)73(65,75)71(59,75)63(53)57/h3-6
H,7-8H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FUKGNSVUPBMXOJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 145, 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 "1054.06886740"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C76H14O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1054.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C12C(=O)OCC3=CC=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=
C%12C4=C4C%13=C%14C11C4=C9C7=C4C12C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4=C8C%10
=C6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4%12)C(=
O)OC)C=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C12C(=O)OCC3=CC=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=
C%12C4=C4C%13=C%14C11C4=C9C7=C4C12C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4=C8C%10
=C6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4%12)C(=
O)OC)C=C3"
},
{
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 { 105, 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 "1054.06886740"
}
},
count {
heavy-atom 84,
atom-chiral 6,
atom-chiral-def 0,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}