PC-Compounds ::= {
{
id {
id cid 16150399
},
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,
16,
17,
17,
18,
18,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
33,
34,
35,
35,
36,
37,
37,
38,
43,
43,
44,
44,
45,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
55,
56,
57,
58,
59,
60,
60,
61,
62,
62,
63,
63,
64,
65,
66,
67,
68,
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,
82,
83,
84
},
aid2 {
39,
75,
40,
76,
41,
77,
42,
78,
39,
40,
41,
42,
12,
14,
15,
16,
11,
13,
17,
21,
13,
18,
22,
14,
23,
24,
39,
41,
40,
42,
19,
25,
20,
26,
19,
27,
20,
28,
20,
31,
35,
32,
36,
29,
37,
30,
38,
29,
33,
30,
34,
31,
33,
32,
34,
43,
44,
47,
48,
45,
46,
36,
49,
50,
38,
51,
52,
45,
55,
46,
56,
53,
54,
53,
57,
54,
58,
57,
59,
58,
59,
55,
60,
56,
61,
62,
63,
64,
65,
66,
67,
68,
61,
69,
70,
64,
66,
65,
67,
69,
70,
71,
72,
71,
72,
73,
74,
73,
74,
74,
79,
85,
86,
80,
87,
88,
89,
90,
91,
92,
93,
94,
81,
82,
83,
84,
83,
95,
84,
96,
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,
single,
double,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 17,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 18,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 12,
bottom 40,
below 42,
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 {
{ 78134, 10, -4 },
{ 112256, 10, -4 },
{ 4795, 10, -3 },
{ 102467, 10, -4 },
{ 62336, 10, -4 },
{ 109773, 10, -4 },
{ 62302, 10, -4 },
{ 85172, 10, -4 },
{ 85774, 10, -4 },
{ 63526, 10, -4 },
{ 72187, 10, -4 },
{ 86215, 10, -4 },
{ 63524, 10, -4 },
{ 94647, 10, -4 },
{ 72347, 10, -4 },
{ 89786, 10, -4 },
{ 63526, 10, -4 },
{ 80847, 10, -4 },
{ 72187, 10, -4 },
{ 80847, 10, -4 },
{ 54426, 10, -4 },
{ 72347, 10, -4 },
{ 7847, 10, -3 },
{ 103764, 10, -4 },
{ 63367, 10, -4 },
{ 98847, 10, -4 },
{ 54426, 10, -4 },
{ 89786, 10, -4 },
{ 68316, 10, -4 },
{ 106209, 10, -4 },
{ 48558, 10, -4 },
{ 82228, 10, -4 },
{ 54346, 10, -4 },
{ 98847, 10, -4 },
{ 54346, 10, -4 },
{ 63367, 10, -4 },
{ 78011, 10, -4 },
{ 98192, 10, -4 },
{ 69433, 10, -4 },
{ 10449, 10, -3 },
{ 57925, 10, -4 },
{ 94095, 10, -4 },
{ 58364, 10, -4 },
{ 111844, 10, -4 },
{ 44212, 10, -4 },
{ 104207, 10, -4 },
{ 39411, 10, -4 },
{ 8401, 10, -3 },
{ 44037, 10, -4 },
{ 66139, 10, -4 },
{ 69356, 10, -4 },
{ 11972, 10, -3 },
{ 36613, 10, -4 },
{ 100687, 10, -4 },
{ 601, 10, -2 },
{ 118961, 10, -4 },
{ 37403, 10, -4 },
{ 76182, 10, -4 },
{ 46352, 10, -4 },
{ 79498, 10, -4 },
{ 88983, 10, -4 },
{ 3235, 10, -3 },
{ 78572, 10, -4 },
{ 38731, 10, -4 },
{ 85438, 10, -4 },
{ 28845, 10, -4 },
{ 68548, 10, -4 },
{ 36818, 10, -4 },
{ 21458, 10, -4 },
{ 27984, 10, -4 },
{ 28569, 10, -4 },
{ 58109, 10, -4 },
{ 22777, 10, -4 },
{ 2, 10, 0 },
{ 88419, 10, -4 },
{ 116865, 10, -4 },
{ 42351, 10, -4 },
{ 101915, 10, -4 },
{ 98857, 10, -4 },
{ 117676, 10, -4 },
{ 108001, 10, -4 },
{ 104854, 10, -4 },
{ 114578, 10, -4 },
{ 11113, 10, -3 },
{ 84789, 10, -4 },
{ 88662, 10, -4 },
{ 122747, 10, -4 },
{ 11088, 10, -3 },
{ 47489, 10, -4 },
{ 3888, 10, -3 },
{ 37214, 10, -4 },
{ 108106, 10, -4 },
{ 101573, 10, -4 },
{ 95725, 10, -4 },
{ 112044, 10, -4 },
{ 99939, 10, -4 },
{ 120062, 10, -4 },
{ 106349, 10, -4 }
},
y {
{ -31633, 10, -4 },
{ 11187, 10, -4 },
{ -9333, 10, -4 },
{ 37597, 10, -4 },
{ -32703, 10, -4 },
{ 26826, 10, -4 },
{ 364, 10, -4 },
{ 36642, 10, -4 },
{ 1753, 10, -3 },
{ -6909, 10, -4 },
{ -11909, 10, -4 },
{ 2752, 10, -3 },
{ -16913, 10, -4 },
{ 22143, 10, -4 },
{ 18506, 10, -4 },
{ 8438, 10, -4 },
{ 3091, 10, -4 },
{ -6909, 10, -4 },
{ 8091, 10, -4 },
{ 3091, 10, -4 },
{ -11977, 10, -4 },
{ -22324, 10, -4 },
{ 34628, 10, -4 },
{ 20936, 10, -4 },
{ 23784, 10, -4 },
{ 3299, 10, -4 },
{ 816, 10, -3 },
{ -12256, 10, -4 },
{ 3283, 10, -3 },
{ 10751, 10, -4 },
{ 139, 10, -4 },
{ -23395, 10, -4 },
{ 18576, 10, -4 },
{ -7117, 10, -4 },
{ -22393, 10, -4 },
{ -27602, 10, -4 },
{ 44775, 10, -4 },
{ 29829, 10, -4 },
{ -25659, 10, -4 },
{ 18335, 10, -4 },
{ -8628, 10, -4 },
{ 32128, 10, -4 },
{ 35902, 10, -4 },
{ -8844, 10, -4 },
{ 21225, 10, -4 },
{ -15926, 10, -4 },
{ -4622, 10, -4 },
{ -33718, 10, -4 },
{ -2263, 10, -3 },
{ -37703, 10, -4 },
{ 5009, 10, -3 },
{ 9279, 10, -4 },
{ 14015, 10, -4 },
{ -25619, 10, -4 },
{ 4591, 10, -3 },
{ -1164, 10, -4 },
{ -14736, 10, -4 },
{ -40678, 10, -4 },
{ -32785, 10, -4 },
{ 51106, 10, -4 },
{ 47373, 10, -4 },
{ 4656, 10, -4 },
{ -51106, 10, -4 },
{ 33662, 10, -4 },
{ -42652, 10, -4 },
{ -20206, 10, -4 },
{ -47844, 10, -4 },
{ -36286, 10, -4 },
{ -1188, 10, -3 },
{ -41687, 10, -4 },
{ -3036, 10, -3 },
{ -48668, 10, -4 },
{ -2198, 10, -3 },
{ -3168, 10, -3 },
{ -34006, 10, -4 },
{ 1692, 10, -4 },
{ -1047, 10, -4 },
{ 47582, 10, -4 },
{ -32447, 10, -4 },
{ -8831, 10, -4 },
{ -27175, 10, -4 },
{ -24358, 10, -4 },
{ -18921, 10, -4 },
{ -16483, 10, -4 },
{ -39032, 10, -4 },
{ -2781, 10, -3 },
{ -268, 10, -4 },
{ 71, 10, -4 },
{ 2424, 10, -4 },
{ 409, 10, -3 },
{ -4519, 10, -4 },
{ 47924, 10, -4 },
{ 53773, 10, -4 },
{ 4724, 10, -3 },
{ -31875, 10, -4 },
{ -20579, 10, -4 },
{ -21814, 10, -4 },
{ -12535, 10, -4 }
},
style {
annotation {
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 {
10,
11,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
33,
34,
35,
35,
36,
37,
37,
38,
43,
43,
44,
44,
45,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
55,
56,
57,
58,
59,
60,
60,
61,
62,
62,
63,
63,
64,
65,
66,
67,
68,
68,
69,
70,
71,
72,
73,
79,
79,
80,
80,
81,
82
},
aid2 {
21,
22,
42,
19,
25,
20,
26,
19,
27,
20,
28,
20,
31,
35,
32,
36,
29,
37,
30,
38,
29,
33,
30,
34,
31,
33,
32,
34,
43,
44,
47,
48,
45,
46,
36,
49,
50,
38,
51,
52,
45,
55,
46,
56,
53,
54,
53,
57,
54,
58,
57,
59,
58,
59,
55,
60,
56,
61,
62,
63,
64,
65,
66,
67,
68,
61,
69,
70,
64,
66,
65,
67,
69,
70,
71,
72,
71,
72,
73,
74,
73,
74,
74,
81,
82,
83,
84,
83,
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 { 487, 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 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 '00000371C07C3C00000000000000000000001830000183060C103060
C1830608000000015400001A00000000000E00A098023208C0000400880220D208000200002000
0008880100088808263688311882300025E00108A80788C8F08FC0000200001000008000040000
200001000008000000'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[67.2.2.116,45.05,28.06,28.06,56.07,5
4.08,26.09,52.010,25.011,22.012,51.013,21.014,18.015,50.017,43.019,41.020,39.0
23,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64.037,64.037,65.040,63.04
2,61.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(72),7(54),8,10,12,14
(18),15,17(43),19(41),20(39),21,23(38),24,26,29,31(59),32(62),33,35,40(63),42(
61),44(60),45(74),46,48,50,52,55,57,69(73),70-hentriacontaene-5,65-dicarboxyla
te"
},
{
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[67.2.2.116,45.05,
28.06,28.06,56.07,54.08,26.09,52.010,25.011,22.012,51.013,21.014,18.015,50.017
,43.019,41.020,39.023,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64.037,
64.037,65.040,63.042,61.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(7
2),7(54),8,10,12,14(18),15,17(43),19(41),20(39),21,23(38),24,26,29,31(59),32(6
2),33,35,40(63),42(61),44(60),45(74),46,48,50,52,55,57,69(73),70-hentriacontae
ne-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[67.2.2.116,45.05,28<
/SUP>.06,28.06,56.07,54.08,26.09,52.010,25.011,22.012,51.013,21
.014,18.015,50.017,43.019,41
.020,39.023,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64
.037,64.037,65.040,63.042,61
.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(72),7(54),8,10,12,14(18),15,17(43),19(41),20(39
),21,23(38),24,26,29,31(59),32(62),33,35,40(63),42(61),44(60),45(74),46,48,50,
52,55,57,69(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[67.2.2.116,45.05,28.06,28.06,56.07,5
4.08,26.09,52.010,25.011,22.012,51.013,21.014,18.015,50.017,43.019,41.020,39.0
23,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64.037,64.037,65.040,63.04
2,61.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(72),7(54),8,10,12,14
(18),15,17(43),19(41),20(39),21,23(38),24,26,29,31(59),32(62),33,35,40(63),42(
61),44(60),45(74),46,48,50,52,55,57,69(73),70-hentriacontaene-5,65-dicarboxyla
te"
},
{
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[67.2.2.116,45.05,28.06,
28.06,56.07,54.08,26.09,52.010,25.011,22.012,51.013,21.014,18.015,50.017,43.01
9,41.020,39.023,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64.037,64.037
,65.040,63.042,61.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(72),7(5
4),8,10,12,14(18),15,17(43),19(41),20(39),21,23(38),24,26,29,31(59),32(62),33,
35,40(63),42(61),44(60),45(74),46,48,50,52,55,57,69(73),70-hentriacontaene-5,6
5-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[67.2.2.116,45.05
,28.06,28.06,56.07,54.08,26.09,52.010,25.011,22.012,51.013,21.014,18.015,50.01
7,43.019,41.020,39.023,38.024,36.027,35.029,34.030,57.031,59.032,62.033,64.037
,64.037,65.040,63.042,61.044,60.046,58.047,55.049,53.048,74]tetraheptaconta-1(
72),7(54),8,10,12,14(18),15,17(43),19(41),20(39),21,23(38),24,26,29,31(59),32(
62),33,35,40(63),42(61),44(60),45(74),46,48,50,52,55,57,69(73),70-hentriaconta
ene-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)72-61-47-39-28-20-13-11-12-14-19(13)32(39)40-29-21(1
4)18-23-16(12)25-24-15(11)22-17(20)26-33-41-30(22)35(24)45-46-36(25)31(23)42-3
4-27(18)38(29)50-54-44(34)56-52(42)60(46)71(75)59(45)51(41)55-43(33)53(49(61)3
7(26)28)63(72)57-58(66(56)74(71,75)65(55)57)64(54)73(72,76)62(50)48(40)47/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 "KOLPQSFQWYWKRN-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 { 122, 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%14C%15=C%16C11C22C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18
C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%235
)C8=C%10%11)C6=C(C%16=C7C9=C4%15)C1=C%22C1=C%21C%18=C%13C%14=C21)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%14C%15=C%16C11C22C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18
C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%235
)C8=C%10%11)C6=C(C%16=C7C9=C4%15)C1=C%22C1=C%21C%18=C%13C%14=C21)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 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}