PC-Compounds ::= {
{
id {
id cid 51360490
},
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,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
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,
3,
4,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
31,
31,
31,
32,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
63,
63,
63,
65,
65,
65,
66,
66,
66,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
72,
72,
73,
74,
74,
74,
75,
75,
75
},
aid2 {
34,
41,
29,
30,
32,
34,
38,
59,
40,
49,
54,
151,
64,
65,
62,
64,
71,
75,
20,
25,
32,
23,
27,
30,
22,
29,
35,
33,
40,
44,
39,
49,
53,
45,
61,
62,
21,
29,
76,
24,
77,
78,
30,
31,
79,
26,
34,
80,
25,
81,
82,
83,
84,
28,
85,
86,
28,
87,
88,
89,
90,
36,
37,
91,
33,
38,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
40,
42,
104,
43,
46,
105,
50,
51,
106,
47,
107,
108,
109,
110,
111,
48,
49,
112,
56,
113,
114,
52,
115,
116,
55,
57,
117,
118,
119,
120,
121,
122,
123,
54,
124,
125,
126,
127,
128,
58,
129,
60,
130,
131,
132,
133,
134,
135,
136,
137,
63,
64,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
67,
148,
149,
150,
66,
69,
152,
68,
70,
153,
71,
154,
72,
155,
156,
157,
158,
159,
160,
161,
162,
73,
73,
163,
74,
164,
165,
166,
167,
168,
169
},
order {
single,
single,
double,
double,
double,
double,
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,
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,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 14,
top 21,
bottom 29,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 16,
top 31,
bottom 30,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 15,
top 26,
bottom 34,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 17,
top 38,
bottom 32,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 18,
top 42,
bottom 40,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 1,
top 43,
bottom 46,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 19,
top 48,
bottom 49,
below 112,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 45,
top 57,
bottom 55,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 9,
top 58,
bottom 52,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 54,
top 63,
bottom 64,
below 138,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 10,
top 66,
bottom 69,
below 152,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 65,
top 70,
bottom 68,
below 153,
parity counterclockwise,
type tetrahedral
},
planar {
left 67,
ltop 62,
lbottom 154,
right 71,
rtop 73,
rbottom 13,
parity opposite,
type planar
},
planar {
left 72,
ltop 68,
lbottom 163,
right 73,
rtop 74,
rbottom 71,
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,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169
},
conformers {
{
x {
{ 92785, 10, -4 },
{ 32458, 10, -4 },
{ 49957, 10, -4 },
{ 32981, 10, -4 },
{ 80526, 10, -4 },
{ 28944, 10, -4 },
{ 5138, 10, -3 },
{ 82445, 10, -4 },
{ 145004, 10, -4 },
{ 150848, 10, -4 },
{ 117381, 10, -4 },
{ 157353, 10, -4 },
{ 137898, 10, -4 },
{ 40647, 10, -4 },
{ 64699, 10, -4 },
{ 45509, 10, -4 },
{ 5149, 10, -3 },
{ 74968, 10, -4 },
{ 104434, 10, -4 },
{ 40498, 10, -4 },
{ 30991, 10, -4 },
{ 50509, 10, -4 },
{ 73433, 10, -4 },
{ 25276, 10, -4 },
{ 31232, 10, -4 },
{ 71487, 10, -4 },
{ 5743, 10, -3 },
{ 61616, 10, -4 },
{ 42136, 10, -4 },
{ 56975, 10, -4 },
{ 42332, 10, -4 },
{ 4258, 10, -3 },
{ 46233, 10, -4 },
{ 82897, 10, -4 },
{ 36436, 10, -4 },
{ 33258, 10, -4 },
{ 43228, 10, -4 },
{ 3729, 10, -3 },
{ 66092, 10, -4 },
{ 58181, 10, -4 },
{ 102781, 10, -4 },
{ 60709, 10, -4 },
{ 112562, 10, -4 },
{ 43489, 10, -4 },
{ 94452, 10, -4 },
{ 103974, 10, -4 },
{ 121815, 10, -4 },
{ 94153, 10, -4 },
{ 84524, 10, -4 },
{ 50719, 10, -4 },
{ 65315, 10, -4 },
{ 130242, 10, -4 },
{ 71176, 10, -4 },
{ 137573, 10, -4 },
{ 10266, 10, -3 },
{ 11317, 10, -3 },
{ 85347, 10, -4 },
{ 143571, 10, -4 },
{ 2, 10, 0 },
{ 102361, 10, -4 },
{ 105925, 10, -4 },
{ 114149, 10, -4 },
{ 152078, 10, -4 },
{ 148044, 10, -4 },
{ 151894, 10, -4 },
{ 151146, 10, -4 },
{ 123285, 10, -4 },
{ 148631, 10, -4 },
{ 161893, 10, -4 },
{ 161011, 10, -4 },
{ 131547, 10, -4 },
{ 144427, 10, -4 },
{ 138671, 10, -4 },
{ 146299, 10, -4 },
{ 134384, 10, -4 },
{ 3602, 10, -3 },
{ 33416, 10, -4 },
{ 25572, 10, -4 },
{ 44454, 10, -4 },
{ 77674, 10, -4 },
{ 20606, 10, -4 },
{ 2073, 10, -3 },
{ 25905, 10, -4 },
{ 33827, 10, -4 },
{ 77661, 10, -4 },
{ 71571, 10, -4 },
{ 52112, 10, -4 },
{ 53701, 10, -4 },
{ 62994, 10, -4 },
{ 5575, 10, -3 },
{ 37262, 10, -4 },
{ 44539, 10, -4 },
{ 39042, 10, -4 },
{ 3081, 10, -3 },
{ 33829, 10, -4 },
{ 30652, 10, -4 },
{ 27633, 10, -4 },
{ 35865, 10, -4 },
{ 49403, 10, -4 },
{ 43784, 10, -4 },
{ 37053, 10, -4 },
{ 33027, 10, -4 },
{ 40984, 10, -4 },
{ 67697, 10, -4 },
{ 98736, 10, -4 },
{ 57371, 10, -4 },
{ 117231, 10, -4 },
{ 110735, 10, -4 },
{ 3977, 10, -3 },
{ 38528, 10, -4 },
{ 47208, 10, -4 },
{ 98901, 10, -4 },
{ 102565, 10, -4 },
{ 97784, 10, -4 },
{ 127137, 10, -4 },
{ 118959, 10, -4 },
{ 88879, 10, -4 },
{ 50997, 10, -4 },
{ 44525, 10, -4 },
{ 50441, 10, -4 },
{ 59812, 10, -4 },
{ 68171, 10, -4 },
{ 70818, 10, -4 },
{ 136047, 10, -4 },
{ 12645, 10, -3 },
{ 65439, 10, -4 },
{ 68824, 10, -4 },
{ 76913, 10, -4 },
{ 143744, 10, -4 },
{ 108731, 10, -4 },
{ 104954, 10, -4 },
{ 115607, 10, -4 },
{ 118871, 10, -4 },
{ 110733, 10, -4 },
{ 82409, 10, -4 },
{ 79887, 10, -4 },
{ 88285, 10, -4 },
{ 149535, 10, -4 },
{ 17227, 10, -4 },
{ 14455, 10, -4 },
{ 22773, 10, -4 },
{ 96164, 10, -4 },
{ 102175, 10, -4 },
{ 108558, 10, -4 },
{ 99794, 10, -4 },
{ 106849, 10, -4 },
{ 112055, 10, -4 },
{ 155337, 10, -4 },
{ 157352, 10, -4 },
{ 148819, 10, -4 },
{ 143715, 10, -4 },
{ 156008, 10, -4 },
{ 154523, 10, -4 },
{ 126304, 10, -4 },
{ 152496, 10, -4 },
{ 142794, 10, -4 },
{ 161985, 10, -4 },
{ 168092, 10, -4 },
{ 1618, 10, -2 },
{ 159996, 10, -4 },
{ 167128, 10, -4 },
{ 162027, 10, -4 },
{ 149796, 10, -4 },
{ 14229, 10, -3 },
{ 151029, 10, -4 },
{ 150308, 10, -4 },
{ 12858, 10, -3 },
{ 132206, 10, -4 },
{ 140189, 10, -4 }
},
y {
{ 61561, 10, -4 },
{ 22431, 10, -4 },
{ 52741, 10, -4 },
{ -12565, 10, -4 },
{ 69785, 10, -4 },
{ -18033, 10, -4 },
{ -42338, 10, -4 },
{ -5846, 10, -3 },
{ 49896, 10, -4 },
{ 16661, 10, -4 },
{ -56367, 10, -4 },
{ 29913, 10, -4 },
{ -44927, 10, -4 },
{ 51, 10, -4 },
{ 51969, 10, -4 },
{ 29329, 10, -4 },
{ -27576, 10, -4 },
{ -45731, 10, -4 },
{ -49274, 10, -4 },
{ 1005, 10, -3 },
{ 12955, 10, -4 },
{ 37989, 10, -4 },
{ 56838, 10, -4 },
{ 4822, 10, -4 },
{ -3137, 10, -4 },
{ 66587, 10, -4 },
{ 58749, 10, -4 },
{ 67765, 10, -4 },
{ 19915, 10, -4 },
{ 45617, 10, -4 },
{ 43745, 10, -4 },
{ -976, 10, -3 },
{ -19069, 10, -4 },
{ 6007, 10, -3 },
{ 33532, 10, -4 },
{ 39542, 10, -4 },
{ 53705, 10, -4 },
{ -23542, 10, -4 },
{ -41125, 10, -4 },
{ -35007, 10, -4 },
{ 61262, 10, -4 },
{ -49552, 10, -4 },
{ 59183, 10, -4 },
{ -33574, 10, -4 },
{ -49873, 10, -4 },
{ 7119, 10, -3 },
{ 5539, 10, -3 },
{ -59868, 10, -4 },
{ -48679, 10, -4 },
{ -49103, 10, -4 },
{ -58428, 10, -4 },
{ 50007, 10, -4 },
{ -54984, 10, -4 },
{ 43205, 10, -4 },
{ -65125, 10, -4 },
{ 7512, 10, -3 },
{ -64607, 10, -4 },
{ 35204, 10, -4 },
{ -22506, 10, -4 },
{ -7512, 10, -3 },
{ -59163, 10, -4 },
{ -46904, 10, -4 },
{ 40461, 10, -4 },
{ 2626, 10, -3 },
{ 6716, 10, -4 },
{ -3256, 10, -4 },
{ -42836, 10, -4 },
{ -12934, 10, -4 },
{ 6866, 10, -4 },
{ -4894, 10, -4 },
{ -37203, 10, -4 },
{ -22008, 10, -4 },
{ -30185, 10, -4 },
{ -36651, 10, -4 },
{ -5429, 10, -3 },
{ 17275, 10, -4 },
{ 18661, 10, -4 },
{ 15967, 10, -4 },
{ 36655, 10, -4 },
{ 64205, 10, -4 },
{ 89, 10, -2 },
{ 606, 10, -4 },
{ -631, 10, -3 },
{ -8768, 10, -4 },
{ 67155, 10, -4 },
{ 72786, 10, -4 },
{ 61936, 10, -4 },
{ 53796, 10, -4 },
{ 7381, 10, -3 },
{ 69771, 10, -4 },
{ 47314, 10, -4 },
{ -25033, 10, -4 },
{ 39158, 10, -4 },
{ 36138, 10, -4 },
{ 27907, 10, -4 },
{ 45167, 10, -4 },
{ 36935, 10, -4 },
{ 33916, 10, -4 },
{ 53149, 10, -4 },
{ 5988, 10, -3 },
{ 54261, 10, -4 },
{ -28045, 10, -4 },
{ -28522, 10, -4 },
{ -47113, 10, -4 },
{ 65961, 10, -4 },
{ -54777, 10, -4 },
{ 63262, 10, -4 },
{ 53258, 10, -4 },
{ -28613, 10, -4 },
{ -37293, 10, -4 },
{ -38535, 10, -4 },
{ -54191, 10, -4 },
{ 77228, 10, -4 },
{ 7085, 10, -3 },
{ 5857, 10, -3 },
{ 49887, 10, -4 },
{ -56609, 10, -4 },
{ -42909, 10, -4 },
{ -48825, 10, -4 },
{ -55297, 10, -4 },
{ -61284, 10, -4 },
{ -63931, 10, -4 },
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{ -31922, 10, -4 },
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{ -60094, 10, -4 },
{ -56468, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
20,
22,
23,
33,
39,
41,
45,
48,
54,
58,
65,
66
},
aid2 {
76,
31,
80,
38,
42,
46,
49,
57,
9,
63,
69,
70
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
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datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
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value fval { 204, 10, 1 }
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{
urn {
label "Count",
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datatype uint,
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value ival 13
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{
urn {
label "Count",
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value ival 1
},
{
urn {
label "Count",
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},
value ival 8
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{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
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value binary '00000371F07FBC00000000000000000000000000000162C000000000
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},
{
urn {
label "IUPAC Name",
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},
value sval "(3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-35-ethyl-3
1-hydroxy-3,15-diisopropyl-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,3
0-octamethyl-18-[(1S)-1-methylpropyl]-28,36-dioxa-1,4,10,13,16,19-hexazatricyc
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},
{
urn {
label "IUPAC Name",
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datatype string,
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},
value sval "(3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-18-[(2S)-b
utan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,
27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyc
lo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone"
},
{
urn {
label "IUPAC Name",
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-18-[
(2S)-butan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13
,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19
-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17
,20,29,37-octone"
},
{
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 "(3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-18-[(2S)-b
utan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,
27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyc
lo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone"
},
{
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 "(3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-18-[(2S)-b
utan-2-yl]-35-ethyl-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octam
ethyl-31-oxidanyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricy
clo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone"
},
{
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 "(3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-35-ethyl-3
1-hydroxy-3,15-diisopropyl-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,3
0-octamethyl-18-[(1S)-1-methylpropyl]-28,36-dioxa-1,4,10,13,16,19-hexazatricyc
lo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-tetraquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)5
2(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-
30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28
-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2
,1-17H3/b37-28+,45-31+/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
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},
value sval "VXNKUFHPWIHJDR-DBQYUIAISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
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},
value fval { 67, 10, -1 }
},
{
urn {
label "Mass",
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datatype string,
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software "PubChem",
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},
value sval "1058.68788707"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
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},
value sval "C56H94N6O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1059.4"
},
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urn {
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},
value sval "CCC1CCCC(C(C(=O)OC(C(CC=C(C(=CC(=O)N(C(C(=O)N(C(C(=O)N(C(C
(=O)N2CCCC2C(=O)N(C(C(=O)N3CCCC3C(=O)O1)C(C)C)C)COC)C)C(C)C)C)C(C)CC)C)OC)C)C)
C)C)O"
},
{
urn {
label "SMILES",
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},
value sval "CC[C@@H]1CCC[C@H]([C@H](C(=O)O[C@@H]([C@H](C/C=C(/C(=C\C(=
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},
{
urn {
label "Topological",
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},
value fval { 213, 10, 0 }
},
{
urn {
label "Weight",
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datatype string,
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},
value sval "1058.68788707"
}
},
count {
heavy-atom 75,
atom-chiral 12,
atom-chiral-def 11,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}