PC-Compounds ::= {
{
id {
id cid 44242782
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 7,
value -1
},
{
aid 19,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
57,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
65,
66,
66,
66,
67,
68,
68,
68,
69,
70,
70,
71,
71,
73,
73,
74,
74,
75,
75,
75,
76
},
aid2 {
35,
51,
36,
51,
66,
50,
138,
50,
55,
71,
19,
63,
153,
67,
154,
69,
71,
75,
72,
157,
72,
73,
160,
74,
161,
76,
162,
77,
163,
77,
52,
59,
61,
56,
58,
69,
23,
24,
26,
37,
23,
25,
33,
39,
36,
78,
29,
32,
40,
27,
28,
79,
28,
80,
81,
35,
45,
46,
82,
83,
30,
41,
31,
42,
84,
34,
43,
48,
34,
85,
86,
38,
87,
88,
89,
90,
38,
91,
41,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
44,
104,
105,
47,
106,
107,
47,
49,
50,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
55,
122,
53,
54,
123,
56,
57,
124,
58,
60,
125,
63,
126,
65,
127,
62,
128,
129,
130,
131,
62,
132,
133,
64,
134,
135,
64,
136,
137,
139,
140,
67,
143,
141,
142,
68,
144,
145,
67,
72,
146,
147,
70,
148,
149,
70,
150,
151,
73,
152,
74,
155,
76,
156,
76,
77,
158,
159
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
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
}
},
stereo {
tetrahedral {
center 19,
above 7,
top 52,
bottom 59,
below 61,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 23,
top 26,
bottom 24,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 23,
top 33,
bottom 25,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 22,
bottom 36,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 29,
bottom 32,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 22,
top 28,
bottom 27,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 31,
bottom 42,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 34,
bottom 43,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 1,
top 38,
bottom 27,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 42,
top 47,
bottom 49,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 1,
top 3,
bottom 55,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 19,
top 54,
bottom 53,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 52,
top 56,
bottom 57,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 52,
top 60,
bottom 58,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 6,
top 51,
bottom 63,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 20,
top 53,
bottom 65,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 8,
top 67,
bottom 55,
below 143,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 3,
top 67,
bottom 72,
below 146,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 9,
top 63,
bottom 66,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 6,
top 73,
bottom 11,
below 152,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 14,
top 71,
bottom 74,
below 155,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 15,
top 76,
bottom 73,
below 156,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 11,
top 76,
bottom 77,
below 158,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 16,
top 74,
bottom 75,
below 159,
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
},
conformers {
{
x {
{ 134047, 10, -4 },
{ 117097, 10, -4 },
{ 116727, 10, -4 },
{ 124124, 10, -4 },
{ 109259, 10, -4 },
{ 134047, 10, -4 },
{ 59247, 10, -4 },
{ 116727, 10, -4 },
{ 99406, 10, -4 },
{ 15285, 10, -4 },
{ 125387, 10, -4 },
{ 90746, 10, -4 },
{ 99406, 10, -4 },
{ 151368, 10, -4 },
{ 151368, 10, -4 },
{ 134047, 10, -4 },
{ 116727, 10, -4 },
{ 108067, 10, -4 },
{ 50529, 10, -4 },
{ 24109, 10, -4 },
{ 143058, 10, -4 },
{ 134297, 10, -4 },
{ 134417, 10, -4 },
{ 143019, 10, -4 },
{ 143297, 10, -4 },
{ 152177, 10, -4 },
{ 143423, 10, -4 },
{ 152298, 10, -4 },
{ 13434, 10, -3 },
{ 134139, 10, -4 },
{ 143099, 10, -4 },
{ 1521, 10, -2 },
{ 124797, 10, -4 },
{ 15214, 10, -3 },
{ 134047, 10, -4 },
{ 125738, 10, -4 },
{ 152899, 10, -4 },
{ 124672, 10, -4 },
{ 125656, 10, -4 },
{ 152874, 10, -4 },
{ 125699, 10, -4 },
{ 1246, 10, -2 },
{ 143141, 10, -4 },
{ 124391, 10, -4 },
{ 153422, 10, -4 },
{ 148489, 10, -4 },
{ 133724, 10, -4 },
{ 151701, 10, -4 },
{ 114392, 10, -4 },
{ 119258, 10, -4 },
{ 125387, 10, -4 },
{ 41429, 10, -4 },
{ 32769, 10, -4 },
{ 41429, 10, -4 },
{ 125387, 10, -4 },
{ 24109, 10, -4 },
{ 32608, 10, -4 },
{ 32769, 10, -4 },
{ 5061, 10, -3 },
{ 50011, 10, -4 },
{ 58922, 10, -4 },
{ 41589, 10, -4 },
{ 116727, 10, -4 },
{ 58666, 10, -4 },
{ 15169, 10, -4 },
{ 108067, 10, -4 },
{ 108067, 10, -4 },
{ 6109, 10, -4 },
{ 15169, 10, -4 },
{ 6109, 10, -4 },
{ 134047, 10, -4 },
{ 99406, 10, -4 },
{ 142708, 10, -4 },
{ 142708, 10, -4 },
{ 125387, 10, -4 },
{ 134047, 10, -4 },
{ 116727, 10, -4 },
{ 141762, 10, -4 },
{ 150691, 10, -4 },
{ 158298, 10, -4 },
{ 1542, 10, -2 },
{ 154456, 10, -4 },
{ 158394, 10, -4 },
{ 126878, 10, -4 },
{ 154168, 10, -4 },
{ 158212, 10, -4 },
{ 122775, 10, -4 },
{ 118677, 10, -4 },
{ 158244, 10, -4 },
{ 154253, 10, -4 },
{ 139423, 10, -4 },
{ 153999, 10, -4 },
{ 159001, 10, -4 },
{ 151799, 10, -4 },
{ 118576, 10, -4 },
{ 122514, 10, -4 },
{ 128776, 10, -4 },
{ 120298, 10, -4 },
{ 122535, 10, -4 },
{ 151821, 10, -4 },
{ 158984, 10, -4 },
{ 153927, 10, -4 },
{ 120318, 10, -4 },
{ 118472, 10, -4 },
{ 122622, 10, -4 },
{ 149245, 10, -4 },
{ 145254, 10, -4 },
{ 15347, 10, -3 },
{ 159622, 10, -4 },
{ 153375, 10, -4 },
{ 143144, 10, -4 },
{ 151631, 10, -4 },
{ 153835, 10, -4 },
{ 137679, 10, -4 },
{ 129696, 10, -4 },
{ 154863, 10, -4 },
{ 157034, 10, -4 },
{ 148539, 10, -4 },
{ 114296, 10, -4 },
{ 108193, 10, -4 },
{ 114488, 10, -4 },
{ 125387, 10, -4 },
{ 41429, 10, -4 },
{ 25375, 10, -4 },
{ 41424, 10, -4 },
{ 130756, 10, -4 },
{ 24174, 10, -4 },
{ 30428, 10, -4 },
{ 26517, 10, -4 },
{ 28784, 10, -4 },
{ 36754, 10, -4 },
{ 5671, 10, -3 },
{ 52745, 10, -4 },
{ 46001, 10, -4 },
{ 53952, 10, -4 },
{ 64993, 10, -4 },
{ 6124, 10, -3 },
{ 120941, 10, -4 },
{ 45562, 10, -4 },
{ 37579, 10, -4 },
{ 60684, 10, -4 },
{ 64794, 10, -4 },
{ 122096, 10, -4 },
{ 19215, 10, -4 },
{ 11233, 10, -4 },
{ 108067, 10, -4 },
{ 102697, 10, -4 },
{ 4018, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 4018, 10, -4 },
{ 139417, 10, -4 },
{ 111357, 10, -4 },
{ 99406, 10, -4 },
{ 148077, 10, -4 },
{ 142708, 10, -4 },
{ 85377, 10, -4 },
{ 120018, 10, -4 },
{ 128678, 10, -4 },
{ 151368, 10, -4 },
{ 156737, 10, -4 },
{ 139417, 10, -4 },
{ 122096, 10, -4 }
},
y {
{ 631, 10, -2 },
{ 105002, 10, -4 },
{ 631, 10, -2 },
{ 168819, 10, -4 },
{ 159928, 10, -4 },
{ 431, 10, -2 },
{ 96985, 10, -4 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 61671, 10, -4 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 92085, 10, -4 },
{ 77017, 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 },
{ 87017, 10, -4 },
{ 92017, 10, -4 },
{ 77017, 10, -4 },
{ 481, 10, -2 },
{ 87017, 10, -4 },
{ 102432, 10, -4 },
{ 72017, 10, -4 },
{ 102501, 10, -4 },
{ 72048, 10, -4 },
{ 86803, 10, -4 },
{ 107709, 10, -4 },
{ 431, 10, -2 },
{ 76889, 10, -4 },
{ 92363, 10, -4 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 87225, 10, -4 },
{ 7167, 10, -3 },
{ 76809, 10, -4 },
{ 331, 10, -2 },
{ 631, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 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 },
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{ 79693, 10, -4 },
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style {
annotation {
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aid1 {
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44,
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aid2 {
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16
}
}
}
}
}
},
charge 0,
props {
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urn {
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value ival 1
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{
urn {
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value fval { 213, 10, 1 }
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{
urn {
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value ival 18
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{
urn {
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value ival 8
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urn {
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value ival 7
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{
urn {
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value binary '00000371F07F3E000000000000000000000000000000000000003C78
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},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
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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,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]hept
adecan-6-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
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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;(1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]hept
adecan-6-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
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,2R,9S,17S)-13-oxido-7-aza-13-azoniatetra
cyclo[7.7.1.02,7.013,17]heptadecan-6-one"
},
{
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,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]hept
adecan-6-one"
},
{
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,2R,9S,17S)-13-oxidanidyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17
]heptadecan-6-one"
},
{
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,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]hept
adecan-6-one"
},
{
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.C15H24N2O2/c1-37(2)21-8-11-42(7)31(20(4
3)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)
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;18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h16,19,21-31,34
-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);11-13,15H,1-10H2/t19-,2
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},
{
urn {
label "InChIKey",
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version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WRAYTLRLOLUYDJ-MZOXSASHSA-N"
},
{
urn {
label "Mass",
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},
value sval "1086.58756390"
},
{
urn {
label "Molecular Formula",
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version "2.1",
software "PubChem",
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release "2019.06.18"
},
value sval "C57H86N2O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
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release "2021.05.07"
},
value sval "1087.3"
},
{
urn {
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},
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.C1CC2C3CCC[N+]4(C3
C(CCC4)CN2C(=O)C1)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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.C1C[C@@H]2[C@H]3
CCC[N+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-]"
},
{
urn {
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software "Cactvs",
source "xemistry.com",
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},
value fval { 305, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
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software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1086.58756390"
}
},
count {
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atom-chiral 24,
atom-chiral-def 23,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}