PC-Compounds ::= {
{
id {
id cid 51040264
},
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,
o,
o,
n,
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,
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
},
charge {
{
aid 19,
value -1
},
{
aid 27,
value 1
}
}
},
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,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
28,
28,
29,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
55,
56,
56,
56,
58,
58,
59,
59,
60,
60,
61,
61,
61,
62,
63,
63,
65,
65,
66,
66,
67,
67,
67,
68,
70,
70,
70,
71,
71,
71,
72,
72,
73,
73,
74,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
81,
83,
83,
84,
84,
87,
87,
87,
88,
88,
88
},
aid2 {
42,
58,
43,
58,
61,
57,
135,
57,
59,
63,
60,
140,
62,
141,
63,
67,
64,
144,
64,
65,
147,
66,
148,
68,
149,
69,
150,
69,
82,
86,
27,
27,
70,
71,
74,
72,
73,
76,
75,
77,
81,
80,
86,
87,
80,
81,
82,
86,
88,
85,
30,
31,
33,
44,
30,
32,
40,
46,
43,
89,
36,
39,
47,
34,
35,
90,
35,
91,
92,
42,
52,
53,
93,
94,
37,
48,
38,
49,
95,
41,
50,
55,
41,
96,
97,
45,
98,
99,
100,
101,
45,
102,
48,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
51,
115,
116,
54,
117,
118,
54,
56,
57,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
59,
133,
60,
134,
62,
136,
62,
64,
137,
138,
65,
139,
66,
142,
68,
143,
68,
69,
145,
146,
72,
151,
152,
73,
153,
154,
155,
156,
157,
158,
75,
159,
160,
161,
162,
78,
79,
80,
82,
83,
163,
84,
164,
165,
85,
166,
85,
167,
168,
169,
170,
171,
172,
173
},
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,
double,
double,
single,
double,
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,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 30,
top 33,
bottom 31,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 30,
top 40,
bottom 32,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 28,
top 29,
bottom 43,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 28,
top 36,
bottom 39,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 29,
top 35,
bottom 34,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 36,
top 38,
bottom 49,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 37,
top 41,
bottom 50,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 1,
top 45,
bottom 34,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 49,
top 54,
bottom 56,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 1,
top 3,
bottom 59,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 6,
top 58,
bottom 60,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 62,
bottom 59,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 3,
top 62,
bottom 64,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 8,
top 60,
bottom 61,
below 138,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 6,
top 65,
bottom 9,
below 139,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 12,
top 63,
bottom 66,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 13,
top 68,
bottom 65,
below 143,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 9,
top 68,
bottom 69,
below 145,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 14,
top 66,
bottom 67,
below 146,
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 {
{ 154162, 10, -4 },
{ 137212, 10, -4 },
{ 136842, 10, -4 },
{ 144239, 10, -4 },
{ 129374, 10, -4 },
{ 154162, 10, -4 },
{ 136842, 10, -4 },
{ 119521, 10, -4 },
{ 145502, 10, -4 },
{ 110861, 10, -4 },
{ 119521, 10, -4 },
{ 171483, 10, -4 },
{ 171483, 10, -4 },
{ 154162, 10, -4 },
{ 136842, 10, -4 },
{ 128181, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 85235, 10, -4 },
{ 68772, 10, -4 },
{ 56811, 10, -4 },
{ 63024, 10, -4 },
{ 40812, 10, -4 },
{ 2269, 10, -3 },
{ 40812, 10, -4 },
{ 1403, 10, -3 },
{ 7545, 10, -3 },
{ 163173, 10, -4 },
{ 154412, 10, -4 },
{ 154532, 10, -4 },
{ 163134, 10, -4 },
{ 163412, 10, -4 },
{ 172292, 10, -4 },
{ 163538, 10, -4 },
{ 172413, 10, -4 },
{ 154455, 10, -4 },
{ 154254, 10, -4 },
{ 163214, 10, -4 },
{ 172215, 10, -4 },
{ 144912, 10, -4 },
{ 172255, 10, -4 },
{ 154162, 10, -4 },
{ 145852, 10, -4 },
{ 173014, 10, -4 },
{ 144787, 10, -4 },
{ 145771, 10, -4 },
{ 172989, 10, -4 },
{ 145814, 10, -4 },
{ 144715, 10, -4 },
{ 163256, 10, -4 },
{ 144506, 10, -4 },
{ 173537, 10, -4 },
{ 168604, 10, -4 },
{ 153839, 10, -4 },
{ 171816, 10, -4 },
{ 134507, 10, -4 },
{ 139373, 10, -4 },
{ 145502, 10, -4 },
{ 145502, 10, -4 },
{ 136842, 10, -4 },
{ 128181, 10, -4 },
{ 128181, 10, -4 },
{ 154162, 10, -4 },
{ 119521, 10, -4 },
{ 162823, 10, -4 },
{ 162823, 10, -4 },
{ 145502, 10, -4 },
{ 154162, 10, -4 },
{ 136842, 10, -4 },
{ 66596, 10, -4 },
{ 50132, 10, -4 },
{ 69702, 10, -4 },
{ 53239, 10, -4 },
{ 53704, 10, -4 },
{ 43919, 10, -4 },
{ 6613, 10, -3 },
{ 3135, 10, -3 },
{ 59452, 10, -4 },
{ 75916, 10, -4 },
{ 3135, 10, -3 },
{ 46648, 10, -4 },
{ 2269, 10, -3 },
{ 62559, 10, -4 },
{ 79022, 10, -4 },
{ 72344, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 161877, 10, -4 },
{ 170806, 10, -4 },
{ 178413, 10, -4 },
{ 174315, 10, -4 },
{ 174571, 10, -4 },
{ 178509, 10, -4 },
{ 146993, 10, -4 },
{ 174283, 10, -4 },
{ 178327, 10, -4 },
{ 142889, 10, -4 },
{ 138792, 10, -4 },
{ 178359, 10, -4 },
{ 174368, 10, -4 },
{ 159538, 10, -4 },
{ 174114, 10, -4 },
{ 179116, 10, -4 },
{ 171914, 10, -4 },
{ 138691, 10, -4 },
{ 142629, 10, -4 },
{ 148891, 10, -4 },
{ 140413, 10, -4 },
{ 14265, 10, -3 },
{ 171936, 10, -4 },
{ 179099, 10, -4 },
{ 174042, 10, -4 },
{ 140433, 10, -4 },
{ 138587, 10, -4 },
{ 142737, 10, -4 },
{ 16936, 10, -3 },
{ 165369, 10, -4 },
{ 173585, 10, -4 },
{ 179737, 10, -4 },
{ 17349, 10, -3 },
{ 163259, 10, -4 },
{ 171746, 10, -4 },
{ 17395, 10, -3 },
{ 157793, 10, -4 },
{ 149811, 10, -4 },
{ 174978, 10, -4 },
{ 177149, 10, -4 },
{ 168654, 10, -4 },
{ 134411, 10, -4 },
{ 128308, 10, -4 },
{ 134603, 10, -4 },
{ 145502, 10, -4 },
{ 150871, 10, -4 },
{ 141056, 10, -4 },
{ 142211, 10, -4 },
{ 128181, 10, -4 },
{ 122812, 10, -4 },
{ 159532, 10, -4 },
{ 131472, 10, -4 },
{ 119521, 10, -4 },
{ 168192, 10, -4 },
{ 162823, 10, -4 },
{ 105492, 10, -4 },
{ 140133, 10, -4 },
{ 148793, 10, -4 },
{ 171483, 10, -4 },
{ 176852, 10, -4 },
{ 159532, 10, -4 },
{ 142211, 10, -4 },
{ 66801, 10, -4 },
{ 72734, 10, -4 },
{ 44663, 10, -4 },
{ 46307, 10, -4 },
{ 75172, 10, -4 },
{ 73528, 10, -4 },
{ 53033, 10, -4 },
{ 47101, 10, -4 },
{ 5391, 10, -3 },
{ 59842, 10, -4 },
{ 43713, 10, -4 },
{ 37781, 10, -4 },
{ 53385, 10, -4 },
{ 80056, 10, -4 },
{ 52848, 10, -4 },
{ 58418, 10, -4 },
{ 85089, 10, -4 },
{ 1649, 10, -3 },
{ 2269, 10, -3 },
{ 2889, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 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 },
{ 73373, 10, -4 },
{ 43373, 10, -4 },
{ 141586, 10, -4 },
{ 146967, 10, -4 },
{ 82493, 10, -4 },
{ 101503, 10, -4 },
{ 6142, 10, -3 },
{ 43373, 10, -4 },
{ 45325, 10, -4 },
{ 58373, 10, -4 },
{ 139524, 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 },
{ 331, 10, -2 },
{ 631, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 84555, 10, -4 },
{ 89936, 10, -4 },
{ 9406, 10, -3 },
{ 99441, 10, -4 },
{ 72988, 10, -4 },
{ 70925, 10, -4 },
{ 111008, 10, -4 },
{ 58373, 10, -4 },
{ 118451, 10, -4 },
{ 113071, 10, -4 },
{ 48373, 10, -4 },
{ 53373, 10, -4 },
{ 63373, 10, -4 },
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}
}
}
}
},
charge 0,
props {
{
urn {
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{
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value binary '00000371F07FBE000000000000000000000000000001600000003C78
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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;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione"
},
{
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;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl]purine-2,6-dione"
},
{
urn {
label "IUPAC Name",
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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;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione"
},
{
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 "(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;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
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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;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione"
},
{
urn {
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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
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;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazino]ethyl]xanthine"
},
{
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.C19H23N7O4/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;1-21-17-16(18(27)22(2)19(21)28)25(13-20-17)12-9-23-7-10-24(11-8-23)14-3-5-1
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},
{
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value sval "JMCMDDOYLXKNGE-OOFFSTKBSA-N"
},
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software "PubChem",
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},
value sval "1235.58493813"
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{
urn {
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software "PubChem",
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},
value sval "C61H85N7O20"
},
{
urn {
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},
value sval "1236.4"
},
{
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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
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},
{
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},
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.CN1C2=C(C(=O)N(C
1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]"
},
{
urn {
label "Topological",
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 378, 10, 0 }
},
{
urn {
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datatype string,
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source "ncbi.nlm.nih.gov",
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},
value sval "1235.58493813"
}
},
count {
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atom-chiral-def 19,
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bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}