PC-Compounds ::= {
{
id {
id cid 71499333
},
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
},
element {
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,
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,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
53,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
59,
59,
59,
60,
60,
62,
62,
62,
63,
63,
63,
64,
64,
65,
65,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
71,
72,
73,
73,
74,
75,
75,
75
},
aid2 {
32,
48,
33,
48,
51,
47,
123,
47,
49,
58,
50,
136,
52,
146,
58,
71,
61,
151,
61,
67,
155,
69,
159,
72,
160,
76,
161,
76,
55,
65,
145,
20,
21,
23,
34,
20,
22,
30,
36,
33,
77,
26,
29,
37,
24,
25,
78,
25,
79,
80,
32,
42,
43,
81,
82,
27,
38,
28,
39,
83,
31,
40,
45,
31,
84,
85,
35,
86,
87,
88,
89,
35,
90,
38,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
41,
103,
104,
44,
105,
106,
44,
46,
47,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
49,
121,
50,
122,
52,
124,
52,
61,
125,
126,
54,
56,
57,
60,
55,
59,
127,
62,
128,
63,
129,
130,
65,
131,
132,
67,
135,
64,
133,
134,
66,
68,
66,
137,
138,
64,
139,
140,
141,
142,
143,
144,
70,
69,
147,
73,
148,
72,
149,
74,
150,
72,
76,
152,
153,
74,
75,
154,
156,
157,
158
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 20,
top 23,
bottom 21,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 20,
top 30,
bottom 22,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 19,
bottom 33,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 26,
bottom 29,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 19,
top 25,
bottom 24,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 28,
bottom 39,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 31,
bottom 40,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 1,
top 35,
bottom 24,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 39,
top 44,
bottom 46,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 1,
top 3,
bottom 49,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 6,
top 48,
bottom 50,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 7,
top 52,
bottom 49,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 3,
top 52,
bottom 61,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 8,
top 50,
bottom 51,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 54,
top 56,
bottom 57,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 53,
top 59,
bottom 55,
below 127,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 17,
top 54,
bottom 62,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 6,
top 67,
bottom 9,
below 135,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 12,
top 58,
bottom 69,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 13,
top 72,
bottom 67,
below 149,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 9,
top 72,
bottom 76,
below 152,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 14,
top 69,
bottom 71,
below 153,
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
},
conformers {
{
x {
{ 1333, 10, -2 },
{ 116349, 10, -4 },
{ 115979, 10, -4 },
{ 123376, 10, -4 },
{ 108512, 10, -4 },
{ 1333, 10, -2 },
{ 115979, 10, -4 },
{ 98659, 10, -4 },
{ 12464, 10, -3 },
{ 89998, 10, -4 },
{ 98659, 10, -4 },
{ 15062, 10, -3 },
{ 15062, 10, -3 },
{ 1333, 10, -2 },
{ 115979, 10, -4 },
{ 107319, 10, -4 },
{ 451, 10, -2 },
{ 14231, 10, -3 },
{ 133549, 10, -4 },
{ 133669, 10, -4 },
{ 142272, 10, -4 },
{ 14255, 10, -3 },
{ 15143, 10, -3 },
{ 142675, 10, -4 },
{ 15155, 10, -3 },
{ 133592, 10, -4 },
{ 133392, 10, -4 },
{ 142352, 10, -4 },
{ 151352, 10, -4 },
{ 12405, 10, -3 },
{ 151392, 10, -4 },
{ 1333, 10, -2 },
{ 12499, 10, -3 },
{ 152152, 10, -4 },
{ 123924, 10, -4 },
{ 124908, 10, -4 },
{ 152127, 10, -4 },
{ 124951, 10, -4 },
{ 123852, 10, -4 },
{ 142393, 10, -4 },
{ 123643, 10, -4 },
{ 152675, 10, -4 },
{ 147742, 10, -4 },
{ 132976, 10, -4 },
{ 150953, 10, -4 },
{ 113644, 10, -4 },
{ 11851, 10, -3 },
{ 12464, 10, -3 },
{ 12464, 10, -3 },
{ 115979, 10, -4 },
{ 107319, 10, -4 },
{ 107319, 10, -4 },
{ 40659, 10, -4 },
{ 49319, 10, -4 },
{ 49319, 10, -4 },
{ 40498, 10, -4 },
{ 38628, 10, -4 },
{ 1333, 10, -2 },
{ 58419, 10, -4 },
{ 31998, 10, -4 },
{ 98659, 10, -4 },
{ 40659, 10, -4 },
{ 49478, 10, -4 },
{ 58499, 10, -4 },
{ 37792, 10, -4 },
{ 31998, 10, -4 },
{ 14196, 10, -3 },
{ 23059, 10, -4 },
{ 14196, 10, -3 },
{ 23059, 10, -4 },
{ 12464, 10, -3 },
{ 1333, 10, -2 },
{ 13998, 10, -4 },
{ 13998, 10, -4 },
{ 5357, 10, -4 },
{ 115979, 10, -4 },
{ 141014, 10, -4 },
{ 149943, 10, -4 },
{ 15755, 10, -3 },
{ 153453, 10, -4 },
{ 153708, 10, -4 },
{ 157646, 10, -4 },
{ 126131, 10, -4 },
{ 15342, 10, -3 },
{ 157465, 10, -4 },
{ 122027, 10, -4 },
{ 117929, 10, -4 },
{ 157497, 10, -4 },
{ 153505, 10, -4 },
{ 138675, 10, -4 },
{ 153252, 10, -4 },
{ 158253, 10, -4 },
{ 151052, 10, -4 },
{ 117829, 10, -4 },
{ 121767, 10, -4 },
{ 128029, 10, -4 },
{ 119551, 10, -4 },
{ 121787, 10, -4 },
{ 151073, 10, -4 },
{ 158236, 10, -4 },
{ 15318, 10, -3 },
{ 11957, 10, -3 },
{ 117725, 10, -4 },
{ 121875, 10, -4 },
{ 148498, 10, -4 },
{ 144506, 10, -4 },
{ 152723, 10, -4 },
{ 158875, 10, -4 },
{ 152627, 10, -4 },
{ 142396, 10, -4 },
{ 150883, 10, -4 },
{ 153087, 10, -4 },
{ 136931, 10, -4 },
{ 128948, 10, -4 },
{ 154115, 10, -4 },
{ 156287, 10, -4 },
{ 147792, 10, -4 },
{ 113549, 10, -4 },
{ 107445, 10, -4 },
{ 11374, 10, -3 },
{ 12464, 10, -3 },
{ 130009, 10, -4 },
{ 120194, 10, -4 },
{ 121349, 10, -4 },
{ 107319, 10, -4 },
{ 10195, 10, -3 },
{ 5668, 10, -3 },
{ 53569, 10, -4 },
{ 34407, 10, -4 },
{ 38318, 10, -4 },
{ 3268, 10, -3 },
{ 44544, 10, -4 },
{ 64535, 10, -4 },
{ 60464, 10, -4 },
{ 138669, 10, -4 },
{ 11061, 10, -3 },
{ 44644, 10, -4 },
{ 36673, 10, -4 },
{ 45469, 10, -4 },
{ 53452, 10, -4 },
{ 60635, 10, -4 },
{ 64599, 10, -4 },
{ 35876, 10, -4 },
{ 31727, 10, -4 },
{ 46389, 10, -4 },
{ 98659, 10, -4 },
{ 147329, 10, -4 },
{ 23131, 10, -4 },
{ 14196, 10, -3 },
{ 23131, 10, -4 },
{ 84629, 10, -4 },
{ 11927, 10, -3 },
{ 12793, 10, -3 },
{ 8641, 10, -4 },
{ 15062, 10, -3 },
{ 2237, 10, -4 },
{ 0, 10, 0 },
{ 8478, 10, -4 },
{ 15599, 10, -3 },
{ 138669, 10, -4 },
{ 121349, 10, -4 }
},
y {
{ 631, 10, -2 },
{ 105002, 10, -4 },
{ 631, 10, -2 },
{ 168819, 10, -4 },
{ 159928, 10, -4 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 98932, 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 },
{ 431, 10, -2 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 84023, 10, -4 },
{ 89023, 10, -4 },
{ 99023, 10, -4 },
{ 73608, 10, -4 },
{ 87722, 10, -4 },
{ 331, 10, -2 },
{ 83955, 10, -4 },
{ 89023, 10, -4 },
{ 631, 10, -2 },
{ 104023, 10, -4 },
{ 6833, 10, -3 },
{ 73539, 10, -4 },
{ 95678, 10, -4 },
{ 99023, 10, -4 },
{ 281, 10, -2 },
{ 83676, 10, -4 },
{ 181, 10, -2 },
{ 10437, 10, -3 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 88815, 10, -4 },
{ 99231, 10, -4 },
{ 83782, 10, -4 },
{ 131, 10, -2 },
{ 100791, 10, -4 },
{ 85217, 10, -4 },
{ 104079, 10, -4 },
{ 11093, 10, -3 },
{ 88841, 10, -4 },
{ 95785, 10, -4 },
{ 131064, 10, -4 },
{ 119361, 10, -4 },
{ 126243, 10, -4 },
{ 95271, 10, -4 },
{ 8842, 10, -3 },
{ 134537, 10, -4 },
{ 141451, 10, -4 },
{ 7001, 10, -3 },
{ 105775, 10, -4 },
{ 112977, 10, -4 },
{ 117978, 10, -4 },
{ 79693, 10, -4 },
{ 72749, 10, -4 },
{ 105044, 10, -4 },
{ 102807, 10, -4 },
{ 94329, 10, -4 },
{ 112294, 10, -4 },
{ 117351, 10, -4 },
{ 124514, 10, -4 },
{ 123115, 10, -4 },
{ 141596, 10, -4 },
{ 134776, 10, -4 },
{ 150561, 10, -4 },
{ 157474, 10, -4 },
{ 72438, 10, -4 },
{ 78686, 10, -4 },
{ 84838, 10, -4 },
{ 66798, 10, -4 },
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{ 110569, 10, -4 },
{ 612, 10, -2 },
{ 212, 10, -2 },
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{ 162, 10, -2 },
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{ 0, 10, 0 }
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style {
annotation {
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aid1 {
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52,
53,
54,
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aid2 {
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74
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}
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}
},
charge 0,
props {
{
urn {
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datatype uint,
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},
value ival 1
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{
urn {
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value fval { 206, 10, 1 }
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{
urn {
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datatype uint,
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},
value ival 17
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{
urn {
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value ival 9
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{
urn {
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value ival 7
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{
urn {
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value binary '00000371F07E3E000000000000000000000000000000000000003C68
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},
{
urn {
label "IUPAC Name",
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software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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-oxo-2,3,4
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;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,
5-triene"
},
{
urn {
label "IUPAC Name",
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version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,
5-triene"
},
{
urn {
label "IUPAC Name",
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datatype string,
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software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01
,10.02,7]heptadeca-2(7),3,5-triene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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-oxo-2,3,4
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;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,
5-triene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,
5-triene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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
oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic
acid;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,
5-triene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C42H62O16.C17H23N/c1-37(2)21-8-11-42(7)31(20(43)1
6-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-
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)50;
1-12-5-6-13-11-16-14-4-2-3-7-17(14,8-9-18-16)15(13)10-12/h16,19,21-31,34-35,44
-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);5-6,10,14,16,18H,2-4,7-9,11H2
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},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BQCXDUSAEYTYBI-OMQWAWAQSA-N"
},
{
urn {
label "Mass",
name "Exact",
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software "PubChem",
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release "2021.05.07"
},
value sval "1063.58683562"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C59H85NO16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
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release "2021.05.07"
},
value sval "1064.3"
},
{
urn {
label "SMILES",
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source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1.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"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3)C=C1.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"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 279, 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 "1063.58683562"
}
},
count {
heavy-atom 76,
atom-chiral 22,
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
}
}
}