PC-Compounds ::= {
{
id {
id cid 16150658
},
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,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
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,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
33,
33,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
57,
58,
61,
62,
65,
66,
69,
71,
71,
71,
72,
72,
72,
73,
73,
74,
74,
75,
76,
77,
77,
78,
78,
79,
80,
81,
81,
82,
82,
83,
83,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
91,
92,
93,
93,
94,
94,
95,
95,
95,
96,
96,
96,
97,
97,
98,
98,
99,
99,
100,
100,
103,
103,
104,
104,
105,
105,
106,
106,
107,
108,
109,
111,
111,
111,
112,
112,
112
},
aid2 {
53,
79,
54,
80,
79,
80,
101,
111,
102,
112,
101,
102,
11,
13,
14,
53,
12,
15,
16,
54,
17,
18,
71,
19,
20,
72,
21,
25,
22,
26,
23,
27,
24,
28,
29,
33,
30,
34,
31,
35,
32,
36,
22,
37,
38,
24,
39,
40,
29,
41,
30,
42,
31,
43,
32,
44,
45,
46,
47,
48,
34,
49,
50,
36,
51,
52,
55,
57,
56,
58,
55,
59,
56,
60,
57,
61,
58,
62,
59,
63,
60,
64,
61,
65,
62,
66,
63,
67,
64,
68,
65,
69,
66,
70,
67,
69,
68,
70,
75,
113,
76,
114,
56,
59,
60,
63,
64,
67,
68,
70,
73,
115,
116,
74,
117,
118,
75,
77,
76,
78,
119,
120,
81,
83,
82,
84,
85,
86,
87,
121,
88,
122,
89,
123,
90,
124,
93,
125,
126,
94,
127,
128,
91,
129,
92,
130,
91,
131,
92,
132,
95,
96,
97,
99,
98,
100,
101,
133,
134,
102,
135,
136,
103,
137,
104,
138,
105,
139,
106,
140,
107,
141,
108,
142,
107,
143,
108,
144,
109,
110,
110,
145,
146,
147,
148,
149,
150
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 53,
above 1,
top 9,
bottom 75,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 2,
top 10,
bottom 76,
below 114,
parity clockwise,
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,
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,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150
},
conformers {
{
x {
{ 6897, 10, -3 },
{ 76941, 10, -4 },
{ 60221, 10, -4 },
{ 7422, 10, -3 },
{ 56466, 10, -4 },
{ 145565, 10, -4 },
{ 66312, 10, -4 },
{ 140466, 10, -4 },
{ 74528, 10, -4 },
{ 84713, 10, -4 },
{ 65868, 10, -4 },
{ 9427, 10, -3 },
{ 74688, 10, -4 },
{ 83188, 10, -4 },
{ 75755, 10, -4 },
{ 122061, 10, -4 },
{ 56768, 10, -4 },
{ 65868, 10, -4 },
{ 2, 10, 0 },
{ 103187, 10, -4 },
{ 84569, 10, -4 },
{ 92127, 10, -4 },
{ 93571, 10, -4 },
{ 101628, 10, -4 },
{ 65708, 10, -4 },
{ 83188, 10, -4 },
{ 64282, 10, -4 },
{ 116128, 10, -4 },
{ 56687, 10, -4 },
{ 74528, 10, -4 },
{ 33341, 10, -4 },
{ 113941, 10, -4 },
{ 509, 10, -2 },
{ 56768, 10, -4 },
{ 41072, 10, -4 },
{ 50496, 10, -4 },
{ 91273, 10, -4 },
{ 101188, 10, -4 },
{ 83569, 10, -4 },
{ 114185, 10, -4 },
{ 7316, 10, -3 },
{ 92127, 10, -4 },
{ 63247, 10, -4 },
{ 106105, 10, -4 },
{ 46378, 10, -4 },
{ 74688, 10, -4 },
{ 26499, 10, -4 },
{ 80811, 10, -4 },
{ 41752, 10, -4 },
{ 56687, 10, -4 },
{ 34691, 10, -4 },
{ 60705, 10, -4 },
{ 76586, 10, -4 },
{ 82484, 10, -4 },
{ 103028, 10, -4 },
{ 106548, 10, -4 },
{ 8566, 10, -3 },
{ 101188, 10, -4 },
{ 75743, 10, -4 },
{ 10855, 10, -3 },
{ 43306, 10, -4 },
{ 88115, 10, -4 },
{ 51411, 10, -4 },
{ 96163, 10, -4 },
{ 39744, 10, -4 },
{ 65708, 10, -4 },
{ 29729, 10, -4 },
{ 70657, 10, -4 },
{ 38954, 10, -4 },
{ 46553, 10, -4 },
{ 51754, 10, -4 },
{ 101598, 10, -4 },
{ 50723, 10, -4 },
{ 99369, 10, -4 },
{ 63928, 10, -4 },
{ 89812, 10, -4 },
{ 50384, 10, -4 },
{ 106697, 10, -4 },
{ 60058, 10, -4 },
{ 69414, 10, -4 },
{ 58869, 10, -4 },
{ 104468, 10, -4 },
{ 41558, 10, -4 },
{ 116254, 10, -4 },
{ 5062, 10, -3 },
{ 60552, 10, -4 },
{ 58531, 10, -4 },
{ 111796, 10, -4 },
{ 41219, 10, -4 },
{ 123582, 10, -4 },
{ 49705, 10, -4 },
{ 121352, 10, -4 },
{ 4147, 10, -3 },
{ 51121, 10, -4 },
{ 49366, 10, -4 },
{ 12868, 10, -3 },
{ 33398, 10, -4 },
{ 4595, 10, -3 },
{ 39152, 10, -4 },
{ 41935, 10, -4 },
{ 56804, 10, -4 },
{ 138237, 10, -4 },
{ 27102, 10, -4 },
{ 37349, 10, -4 },
{ 32506, 10, -4 },
{ 33788, 10, -4 },
{ 23125, 10, -4 },
{ 27382, 10, -4 },
{ 2181, 10, -3 },
{ 23271, 10, -4 },
{ 47642, 10, -4 },
{ 155122, 10, -4 },
{ 77734, 10, -4 },
{ 83313, 10, -4 },
{ 50303, 10, -4 },
{ 45576, 10, -4 },
{ 10731, 10, -3 },
{ 104964, 10, -4 },
{ 64137, 10, -4 },
{ 8843, 10, -3 },
{ 6434, 10, -3 },
{ 98542, 10, -4 },
{ 36297, 10, -4 },
{ 117636, 10, -4 },
{ 5342, 10, -3 },
{ 51264, 10, -4 },
{ 58331, 10, -4 },
{ 59281, 10, -4 },
{ 63792, 10, -4 },
{ 110414, 10, -4 },
{ 35748, 10, -4 },
{ 129507, 10, -4 },
{ 43385, 10, -4 },
{ 46397, 10, -4 },
{ 123737, 10, -4 },
{ 131507, 10, -4 },
{ 29433, 10, -4 },
{ 50302, 10, -4 },
{ 44646, 10, -4 },
{ 39616, 10, -4 },
{ 21923, 10, -4 },
{ 39082, 10, -4 },
{ 35975, 10, -4 },
{ 29898, 10, -4 },
{ 44725, 10, -4 },
{ 42171, 10, -4 },
{ 50559, 10, -4 },
{ 156947, 10, -4 },
{ 161047, 10, -4 },
{ 153297, 10, -4 }
},
y {
{ 9278, 10, -4 },
{ -41641, 10, -4 },
{ 22411, 10, -4 },
{ -56118, 10, -4 },
{ -53844, 10, -4 },
{ -68931, 10, -4 },
{ -4075, 10, -3 },
{ -52378, 10, -4 },
{ 18796, 10, -4 },
{ -24242, 10, -4 },
{ 23796, 10, -4 },
{ -21298, 10, -4 },
{ 838, 10, -3 },
{ 23796, 10, -4 },
{ -33558, 10, -4 },
{ 39984, 10, -4 },
{ 18727, 10, -4 },
{ 33796, 10, -4 },
{ 22475, 10, -4 },
{ 60643, 10, -4 },
{ 7309, 10, -4 },
{ 18449, 10, -4 },
{ -11099, 10, -4 },
{ -4702, 10, -4 },
{ 3103, 10, -4 },
{ 33796, 10, -4 },
{ -28529, 10, -4 },
{ 48611, 10, -4 },
{ 8311, 10, -4 },
{ 38796, 10, -4 },
{ -8129, 10, -4 },
{ 58924, 10, -4 },
{ 30843, 10, -4 },
{ 38864, 10, -4 },
{ 64366, 10, -4 },
{ 68931, 10, -4 },
{ -739, 10, -4 },
{ 23587, 10, -4 },
{ -13506, 10, -4 },
{ 21861, 10, -4 },
{ -4259, 10, -4 },
{ 39142, 10, -4 },
{ -16045, 10, -4 },
{ 51641, 10, -4 },
{ 8074, 10, -4 },
{ 49211, 10, -4 },
{ 4046, 10, -4 },
{ 65333, 10, -4 },
{ 26083, 10, -4 },
{ 4928, 10, -3 },
{ 3536, 10, -3 },
{ 66607, 10, -4 },
{ 3688, 10, -4 },
{ -33991, 10, -4 },
{ 5085, 10, -4 },
{ 14778, 10, -4 },
{ -6248, 10, -4 },
{ 34004, 10, -4 },
{ -14097, 10, -4 },
{ 41455, 10, -4 },
{ -1878, 10, -4 },
{ 48234, 10, -4 },
{ -11587, 10, -4 },
{ 54939, 10, -4 },
{ 15968, 10, -4 },
{ 54488, 10, -4 },
{ 13777, 10, -4 },
{ 63534, 10, -4 },
{ 4472, 10, -3 },
{ 5193, 10, -3 },
{ 18024, 10, -4 },
{ -28103, 10, -4 },
{ 2812, 10, -4 },
{ -37852, 10, -4 },
{ -4812, 10, -4 },
{ -40795, 10, -4 },
{ -7183, 10, -4 },
{ -44656, 10, -4 },
{ 12413, 10, -4 },
{ -47349, 10, -4 },
{ -12474, 10, -4 },
{ -54404, 10, -4 },
{ -11886, 10, -4 },
{ -41712, 10, -4 },
{ 12822, 10, -4 },
{ -50623, 10, -4 },
{ -22468, 10, -4 },
{ -61209, 10, -4 },
{ -2188, 10, -3 },
{ -48517, 10, -4 },
{ -27171, 10, -4 },
{ -58265, 10, -4 },
{ 10471, 10, -4 },
{ -51181, 10, -4 },
{ -37165, 10, -4 },
{ -6507, 10, -3 },
{ 5561, 10, -4 },
{ -42653, 10, -4 },
{ 771, 10, -4 },
{ -48973, 10, -4 },
{ -43849, 10, -4 },
{ -62126, 10, -4 },
{ -1482, 10, -4 },
{ -37604, 10, -4 },
{ -6665, 10, -4 },
{ -4419, 10, -3 },
{ -10051, 10, -4 },
{ -37246, 10, -4 },
{ -19407, 10, -4 },
{ -2874, 10, -3 },
{ -58548, 10, -4 },
{ -65987, 10, -4 },
{ -4735, 10, -4 },
{ -4245, 10, -3 },
{ 24052, 10, -4 },
{ 17502, 10, -4 },
{ -30514, 10, -4 },
{ -22896, 10, -4 },
{ -11009, 10, -4 },
{ -46839, 10, -4 },
{ -9557, 10, -4 },
{ -5623, 10, -3 },
{ -8605, 10, -4 },
{ -35668, 10, -4 },
{ 18354, 10, -4 },
{ 6656, 10, -4 },
{ -56412, 10, -4 },
{ -44555, 10, -4 },
{ -25748, 10, -4 },
{ -67253, 10, -4 },
{ -24796, 10, -4 },
{ -46692, 10, -4 },
{ -35532, 10, -4 },
{ -42608, 10, -4 },
{ -68812, 10, -4 },
{ -70588, 10, -4 },
{ 10328, 10, -4 },
{ -38238, 10, -4 },
{ -2103, 10, -4 },
{ -54723, 10, -4 },
{ 1926, 10, -4 },
{ -31651, 10, -4 },
{ -11803, 10, -4 },
{ -49018, 10, -4 },
{ -53077, 10, -4 },
{ -61465, 10, -4 },
{ -64019, 10, -4 },
{ -71912, 10, -4 },
{ -64162, 10, -4 },
{ -60062, 10, -4 }
},
style {
annotation {
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,
wedge-down,
wedge-down,
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 {
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
33,
33,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
55,
57,
58,
61,
62,
65,
66,
69,
77,
77,
78,
78,
81,
82,
83,
84,
87,
88,
89,
90,
93,
93,
94,
94,
97,
98,
99,
100,
103,
104,
105,
106
},
aid2 {
21,
25,
22,
26,
23,
27,
24,
28,
29,
33,
30,
34,
31,
35,
32,
36,
22,
37,
38,
24,
39,
40,
29,
41,
30,
42,
31,
43,
32,
44,
45,
46,
47,
48,
34,
49,
50,
36,
51,
52,
55,
57,
56,
58,
55,
59,
56,
60,
57,
61,
58,
62,
59,
63,
60,
64,
61,
65,
62,
66,
63,
67,
64,
68,
65,
69,
66,
70,
67,
69,
68,
70,
113,
114,
56,
59,
60,
63,
64,
67,
68,
70,
81,
83,
82,
84,
87,
88,
89,
90,
91,
92,
91,
92,
97,
99,
98,
100,
103,
104,
105,
106,
107,
108,
107,
108
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 439, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371F07C3C00000000000000000000000000000183060C183060
C1830000000000815400001A00000000000E14A098023208C0000400C81220D208080200002000
0008880100008808243280351082300024C00108A80788C8F08FC0000200001000008000040000
200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
2-[4-[(1R,48R)-46-[4-(2-methoxy-2-oxo-ethyl)phenyl]-50,63-dioxo-49,64-dioxahe
xatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70
.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,
44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,7
5.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,
24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73
(82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(1R,48R)-46-[4-(2-methoxy-2-oxoethyl)phenyl]-50,63-d
ioxo-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.11
9,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.
016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.0
43,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66
),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54
,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]aceti
c acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
2-[4-[(1R,48R)-46-[4-(2-methoxy-2-oxoethyl)phenyl]-50,63-dioxo-
49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.2
24,27.252,55.258,61.119,69.136,65<
/SUP>.139,70.167,71.05,65.06,15.0<
SUP>8,26.09,14.010,25.011,22.012,2
0.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,8
6.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,
26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82
),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
2-[4-[(1R,48R)-46-[4-(2-methoxy-2-oxoethyl)phenyl]-50,63-dioxo-49,64-dioxahex
atriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.
167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,4
4.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75
.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,2
4,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(
82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
2-[4-[(1R,48R)-46-[4-(2-methoxy-2-oxidanylidene-ethyl)phenyl]-50,63-bis(oxida
nylidene)-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,
61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.01
3,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041
,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,
16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,
52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]
ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(1R,48R)-50,63-diketo-46-[4-(2-keto-2-methoxy-ethyl)
phenyl]-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61
.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,
17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,8
1.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16
(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52
,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]ac
etic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C104H38O8/c1-109-41(105)21-33-13-17-35(18-14-33)3
7-25-39-103-97-85-69-51-53-67-49-47-61-45-46-62-48-50-64(46)80-79(63(45)49)95-
83(67)87-71(53)57-55(69)73-59-60-74-56-58-72-54(52-66(48)82(86(70(52)56)98(103
)90(74)89(73)97)94-78(62)77(61)93(81(85)65(47)51)101(94,103)27-37)68(50)84-88(
72)100-92(76(58)60)91(75(57)59)99(87)104(100)40(26-38(28-102(95,104)96(80)84)3
6-19-15-34(16-20-36)22-42(106)110-2)112-44(108)24-32-11-7-30(8-12-32)4-3-29-5-
9-31(10-6-29)23-43(107)111-39/h5-20,25-26,39-40H,21-24,27-28H2,1-2H3/t39-,40-,
101?,102?,103?,104?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FCVLQBJVLMFCJE-TXSKVKOFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 213, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1415.26002300"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C104H38O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1415.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)CC1=CC=C(C=C1)C2=CC3C45C6=C7C8=C9C1=C%10C%11=C%12C%
13=C%14C(=C%118)C7=C7C4(C2)C2=C4C8=C%11C%15=C%16C%17=C8C8=C2C7=C%14C2=C8C%17=C
7C(=C%132)C2=C%12C%10=C8C%10=C1C1=C%12C%13=C(C6=C19)C5=C4C%11=C%13C1=C%15C4=C(
C%10=C%121)C81C2(C7=C%164)CC(=CC1OC(=O)CC1=CC=C(C=C1)C#CC1=CC=C(CC(=O)O3)C=C1)
C1=CC=C(C=C1)CC(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)CC1=CC=C(C=C1)C2=C[C@@H]3C45C6=C7C8=C9C1=C%10C%11=C
%12C%13=C%14C(=C%118)C7=C7C4(C2)C2=C4C8=C%11C%15=C%16C%17=C8C8=C2C7=C%14C2=C8C
%17=C7C(=C%132)C2=C%12C%10=C8C%10=C1C1=C%12C%13=C(C6=C19)C5=C4C%11=C%13C1=C%15
C4=C(C%10=C%121)C81C2(C7=C%164)CC(=C[C@H]1OC(=O)CC1=CC=C(C=C1)C#CC1=CC=C(CC(=O
)O3)C=C1)C1=CC=C(C=C1)CC(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 105, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1414.25666817"
}
},
count {
heavy-atom 112,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}