PC-Compounds ::= {
{
id {
id cid 71499252
},
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,
170,
171,
172,
173
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
51,
51,
52,
52,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
66,
67,
67,
67,
68,
68,
68,
69,
69,
70,
70,
72,
72,
72,
73,
73,
73,
74,
74,
75,
75,
76,
76,
77,
78,
79,
79,
80,
80,
80,
81
},
aid2 {
34,
50,
35,
50,
57,
49,
130,
49,
51,
69,
53,
151,
55,
154,
60,
162,
69,
80,
71,
166,
71,
76,
170,
77,
169,
79,
171,
81,
172,
82,
173,
82,
54,
62,
67,
22,
23,
25,
36,
22,
24,
32,
38,
35,
83,
28,
31,
39,
26,
27,
84,
27,
85,
86,
34,
44,
45,
87,
88,
29,
40,
30,
41,
89,
33,
42,
47,
33,
90,
91,
37,
92,
93,
94,
95,
37,
96,
40,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
43,
109,
110,
46,
111,
112,
46,
48,
49,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
51,
127,
55,
128,
53,
56,
58,
61,
54,
59,
63,
129,
60,
131,
62,
132,
133,
60,
71,
136,
64,
134,
135,
65,
137,
138,
139,
66,
70,
140,
141,
66,
142,
143,
65,
144,
145,
146,
147,
74,
68,
148,
149,
72,
73,
150,
76,
152,
77,
153,
75,
155,
156,
75,
157,
158,
78,
159,
160,
161,
79,
163,
78,
164,
81,
165,
81,
82,
167,
168
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 22,
top 25,
bottom 23,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 22,
top 32,
bottom 24,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 21,
bottom 35,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 28,
bottom 31,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 27,
bottom 26,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 30,
bottom 41,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 33,
bottom 42,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 1,
top 37,
bottom 26,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 41,
top 46,
bottom 48,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 1,
top 3,
bottom 51,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 6,
top 50,
bottom 55,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 53,
top 58,
bottom 56,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 7,
top 52,
bottom 54,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 19,
top 53,
bottom 63,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 60,
bottom 51,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 3,
top 60,
bottom 71,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 9,
top 55,
bottom 57,
below 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 6,
top 76,
bottom 10,
below 152,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 13,
top 69,
bottom 79,
below 163,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 15,
top 81,
bottom 76,
below 165,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 10,
top 81,
bottom 82,
below 167,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 16,
top 79,
bottom 80,
below 168,
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,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173
},
conformers {
{
x {
{ 133321, 10, -4 },
{ 116371, 10, -4 },
{ 116001, 10, -4 },
{ 123398, 10, -4 },
{ 108533, 10, -4 },
{ 133321, 10, -4 },
{ 58003, 10, -4 },
{ 116001, 10, -4 },
{ 9868, 10, -3 },
{ 124661, 10, -4 },
{ 9002, 10, -3 },
{ 9868, 10, -3 },
{ 150642, 10, -4 },
{ 5381, 10, -4 },
{ 150642, 10, -4 },
{ 133321, 10, -4 },
{ 116001, 10, -4 },
{ 107341, 10, -4 },
{ 45124, 10, -4 },
{ 142332, 10, -4 },
{ 133571, 10, -4 },
{ 133691, 10, -4 },
{ 142293, 10, -4 },
{ 142571, 10, -4 },
{ 151452, 10, -4 },
{ 142697, 10, -4 },
{ 151572, 10, -4 },
{ 133614, 10, -4 },
{ 133413, 10, -4 },
{ 142373, 10, -4 },
{ 151374, 10, -4 },
{ 124072, 10, -4 },
{ 151414, 10, -4 },
{ 133321, 10, -4 },
{ 125012, 10, -4 },
{ 152173, 10, -4 },
{ 123946, 10, -4 },
{ 12493, 10, -3 },
{ 152148, 10, -4 },
{ 124973, 10, -4 },
{ 123874, 10, -4 },
{ 142415, 10, -4 },
{ 123665, 10, -4 },
{ 152696, 10, -4 },
{ 147763, 10, -4 },
{ 132998, 10, -4 },
{ 150975, 10, -4 },
{ 113666, 10, -4 },
{ 118532, 10, -4 },
{ 124661, 10, -4 },
{ 124661, 10, -4 },
{ 40682, 10, -4 },
{ 49343, 10, -4 },
{ 49343, 10, -4 },
{ 116001, 10, -4 },
{ 38652, 10, -4 },
{ 107341, 10, -4 },
{ 40522, 10, -4 },
{ 58443, 10, -4 },
{ 107341, 10, -4 },
{ 32022, 10, -4 },
{ 37815, 10, -4 },
{ 40682, 10, -4 },
{ 49502, 10, -4 },
{ 58523, 10, -4 },
{ 32022, 10, -4 },
{ 47203, 10, -4 },
{ 39771, 10, -4 },
{ 133321, 10, -4 },
{ 23083, 10, -4 },
{ 9868, 10, -3 },
{ 39248, 10, -4 },
{ 29785, 10, -4 },
{ 23083, 10, -4 },
{ 29262, 10, -4 },
{ 141982, 10, -4 },
{ 14022, 10, -4 },
{ 14022, 10, -4 },
{ 141982, 10, -4 },
{ 124661, 10, -4 },
{ 133321, 10, -4 },
{ 116001, 10, -4 },
{ 141036, 10, -4 },
{ 149965, 10, -4 },
{ 157572, 10, -4 },
{ 153474, 10, -4 },
{ 15373, 10, -3 },
{ 157668, 10, -4 },
{ 126152, 10, -4 },
{ 153442, 10, -4 },
{ 157486, 10, -4 },
{ 122049, 10, -4 },
{ 117951, 10, -4 },
{ 157518, 10, -4 },
{ 153527, 10, -4 },
{ 138697, 10, -4 },
{ 153273, 10, -4 },
{ 158275, 10, -4 },
{ 151073, 10, -4 },
{ 11785, 10, -3 },
{ 121788, 10, -4 },
{ 12805, 10, -3 },
{ 119572, 10, -4 },
{ 121809, 10, -4 },
{ 151095, 10, -4 },
{ 158258, 10, -4 },
{ 153201, 10, -4 },
{ 119592, 10, -4 },
{ 117746, 10, -4 },
{ 121896, 10, -4 },
{ 148519, 10, -4 },
{ 144528, 10, -4 },
{ 152744, 10, -4 },
{ 158896, 10, -4 },
{ 152649, 10, -4 },
{ 142418, 10, -4 },
{ 150905, 10, -4 },
{ 153109, 10, -4 },
{ 136953, 10, -4 },
{ 12897, 10, -3 },
{ 154137, 10, -4 },
{ 156308, 10, -4 },
{ 147813, 10, -4 },
{ 113571, 10, -4 },
{ 107467, 10, -4 },
{ 113762, 10, -4 },
{ 124661, 10, -4 },
{ 130031, 10, -4 },
{ 53593, 10, -4 },
{ 120215, 10, -4 },
{ 12137, 10, -3 },
{ 32704, 10, -4 },
{ 44568, 10, -4 },
{ 3443, 10, -3 },
{ 38342, 10, -4 },
{ 107341, 10, -4 },
{ 64559, 10, -4 },
{ 60488, 10, -4 },
{ 101971, 10, -4 },
{ 35899, 10, -4 },
{ 31751, 10, -4 },
{ 44668, 10, -4 },
{ 36697, 10, -4 },
{ 45493, 10, -4 },
{ 53475, 10, -4 },
{ 60659, 10, -4 },
{ 64623, 10, -4 },
{ 52951, 10, -4 },
{ 50488, 10, -4 },
{ 37702, 10, -4 },
{ 63372, 10, -4 },
{ 138691, 10, -4 },
{ 23154, 10, -4 },
{ 110632, 10, -4 },
{ 4544, 10, -3 },
{ 38924, 10, -4 },
{ 23594, 10, -4 },
{ 3011, 10, -3 },
{ 23154, 10, -4 },
{ 28937, 10, -4 },
{ 2307, 10, -3 },
{ 9868, 10, -3 },
{ 147351, 10, -4 },
{ 8665, 10, -4 },
{ 141982, 10, -4 },
{ 84651, 10, -4 },
{ 119292, 10, -4 },
{ 127952, 10, -4 },
{ 0, 10, 0 },
{ 150642, 10, -4 },
{ 156011, 10, -4 },
{ 138691, 10, -4 },
{ 12137, 10, -3 }
},
y {
{ 631, 10, -2 },
{ 105002, 10, -4 },
{ 631, 10, -2 },
{ 168819, 10, -4 },
{ 159928, 10, -4 },
{ 431, 10, -2 },
{ 83516, 10, -4 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 331, 10, -2 },
{ 73275, 10, -4 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 88425, 10, -4 },
{ 110102, 10, -4 },
{ 94653, 10, -4 },
{ 105069, 10, -4 },
{ 120102, 10, -4 },
{ 8941, 10, -3 },
{ 105069, 10, -4 },
{ 78561, 10, -4 },
{ 94653, 10, -4 },
{ 125069, 10, -4 },
{ 135483, 10, -4 },
{ 140795, 10, -4 },
{ 125206, 10, -4 },
{ 8941, 10, -3 },
{ 135622, 10, -4 },
{ 731, 10, -2 },
{ 110035, 10, -4 },
{ 111877, 10, -4 },
{ 78561, 10, -4 },
{ 99687, 10, -4 },
{ 118404, 10, -4 },
{ 120035, 10, -4 },
{ 140653, 10, -4 },
{ 151645, 10, -4 },
{ 151501, 10, -4 },
{ 78638, 10, -4 },
{ 6994, 10, -3 },
{ 157034, 10, -4 },
{ 145895, 10, -4 },
{ 151346, 10, -4 },
{ 160083, 10, -4 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 73516, 10, -4 },
{ 78516, 10, -4 },
{ 88516, 10, -4 },
{ 431, 10, -2 },
{ 77215, 10, -4 },
{ 581, 10, -2 },
{ 63101, 10, -4 },
{ 73448, 10, -4 },
{ 481, 10, -2 },
{ 78516, 10, -4 },
{ 85172, 10, -4 },
{ 93516, 10, -4 },
{ 57824, 10, -4 },
{ 63032, 10, -4 },
{ 88516, 10, -4 },
{ 98207, 10, -4 },
{ 104898, 10, -4 },
{ 331, 10, -2 },
{ 7317, 10, -3 },
{ 631, 10, -2 },
{ 114885, 10, -4 },
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style {
annotation {
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props {
{
urn {
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value ival 1
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{
urn {
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value ival 10
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value ival 9
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urn {
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value binary '00000371F07E3E000000000000000000000000006000000000003C68
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urn {
label "IUPAC Name",
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},
value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
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a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydro
xy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic
acid;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]hept
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},
{
urn {
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},
value sval "(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,
8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,
4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydr
oxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic
acid;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]hept
adeca-2(7),3,5-triene-4,10-diol"
},
{
urn {
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-6-[(2<
I>S,3R,4S,5S,6S)-2-[[(3S,4aR<
/I>,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6
b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12
,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dih
ydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic
acid;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[
7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
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a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydro
xyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic
acid;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]hept
adeca-2(7),3,5-triene-4,10-diol"
},
{
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 "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanyli
dene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4
,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic
acid;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]hept
adeca-2(7),3,5-triene-4,10-diol"
},
{
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 "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,
4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydr
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acid;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]hept
adeca-2(7),3,5-triene-4,10-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C42H62O16.C21H29NO2/c1-37(2)21-8-11-42(7)31(20(43
)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)5
5-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)5
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{
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value sval "CXKBPQUYKMDBGZ-XBEHHEHFSA-N"
},
{
urn {
label "Mass",
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},
value sval "1149.62361505"
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{
urn {
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software "PubChem",
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},
value sval "C63H91NO18"
},
{
urn {
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software "PubChem",
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},
value sval "1150.4"
},
{
urn {
label "SMILES",
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source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5
)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.C1CCC2(C3CC4=C(C2(
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},
{
urn {
label "SMILES",
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datatype string,
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software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@
H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O
)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.C1CC[C@]2([C@H]3
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},
{
urn {
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 311, 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 "1149.62361505"
}
},
count {
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atom-chiral-def 22,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}