PC-Compounds ::= {
{
id {
id cid 71496963
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
16,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
49,
49,
50,
50,
51,
51,
52,
52,
52,
53,
54,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
67,
68,
68,
69,
69,
70,
70,
70,
71,
71,
72,
72,
73,
74,
74,
74,
75,
76,
78,
78,
78
},
aid2 {
33,
49,
34,
49,
52,
48,
125,
48,
50,
63,
51,
146,
53,
147,
63,
74,
66,
155,
66,
68,
159,
72,
160,
73,
78,
75,
161,
77,
165,
77,
56,
62,
70,
21,
22,
24,
35,
21,
23,
31,
37,
34,
79,
27,
30,
38,
25,
26,
80,
26,
81,
82,
33,
43,
44,
83,
84,
28,
39,
29,
40,
85,
32,
41,
46,
32,
86,
87,
36,
88,
89,
90,
91,
36,
92,
39,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
42,
105,
106,
45,
107,
108,
45,
47,
48,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
50,
123,
51,
124,
53,
126,
53,
66,
127,
128,
55,
57,
58,
60,
56,
59,
129,
61,
130,
62,
131,
132,
64,
133,
134,
65,
135,
136,
67,
69,
67,
137,
138,
139,
140,
68,
145,
65,
141,
142,
143,
144,
71,
72,
148,
73,
149,
150,
151,
152,
76,
153,
75,
154,
76,
75,
77,
156,
158,
157,
162,
163,
164
},
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 21,
top 24,
bottom 22,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 21,
top 31,
bottom 23,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 20,
bottom 34,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 19,
top 27,
bottom 30,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 26,
bottom 25,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 29,
bottom 40,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 32,
bottom 41,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 1,
top 36,
bottom 25,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 40,
top 45,
bottom 47,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 1,
top 3,
bottom 50,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 6,
top 49,
bottom 51,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 7,
top 53,
bottom 50,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 3,
top 53,
bottom 66,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 8,
top 51,
bottom 52,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 55,
top 57,
bottom 58,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 54,
top 56,
bottom 59,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 18,
top 61,
bottom 55,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 6,
top 68,
bottom 9,
below 145,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 12,
top 63,
bottom 72,
below 148,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 13,
top 75,
bottom 68,
below 154,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 9,
top 75,
bottom 77,
below 156,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 15,
top 72,
bottom 74,
below 158,
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
},
conformers {
{
x {
{ 142002, 10, -4 },
{ 125052, 10, -4 },
{ 124682, 10, -4 },
{ 132079, 10, -4 },
{ 117214, 10, -4 },
{ 142002, 10, -4 },
{ 124682, 10, -4 },
{ 107361, 10, -4 },
{ 133342, 10, -4 },
{ 98701, 10, -4 },
{ 107361, 10, -4 },
{ 159323, 10, -4 },
{ 159323, 10, -4 },
{ 14061, 10, -4 },
{ 142002, 10, -4 },
{ 124682, 10, -4 },
{ 116022, 10, -4 },
{ 53803, 10, -4 },
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{ 151252, 10, -4 },
{ 160133, 10, -4 },
{ 151378, 10, -4 },
{ 160253, 10, -4 },
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{ 142094, 10, -4 },
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{ 132753, 10, -4 },
{ 160095, 10, -4 },
{ 142002, 10, -4 },
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{ 130469, 10, -4 },
{ 136731, 10, -4 },
{ 128253, 10, -4 },
{ 13049, 10, -3 },
{ 159776, 10, -4 },
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{ 16179, 10, -3 },
{ 145634, 10, -4 },
{ 137651, 10, -4 },
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{ 122252, 10, -4 },
{ 116148, 10, -4 },
{ 122443, 10, -4 },
{ 133342, 10, -4 },
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{ 130051, 10, -4 },
{ 116022, 10, -4 },
{ 110652, 10, -4 },
{ 65384, 10, -4 },
{ 62272, 10, -4 },
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{ 53248, 10, -4 },
{ 4311, 10, -3 },
{ 47021, 10, -4 },
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{ 69168, 10, -4 },
{ 53347, 10, -4 },
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{ 54172, 10, -4 },
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{ 159323, 10, -4 },
{ 164692, 10, -4 },
{ 147372, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 130051, 10, -4 }
},
y {
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{ 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 },
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{ 331, 10, -2 },
{ 131, 10, -2 },
{ 81677, 10, -4 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
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{ 8941, 10, -3 },
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{ 94653, 10, -4 },
{ 125069, 10, -4 },
{ 135483, 10, -4 },
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{ 125206, 10, -4 },
{ 8941, 10, -3 },
{ 135622, 10, -4 },
{ 731, 10, -2 },
{ 110035, 10, -4 },
{ 111877, 10, -4 },
{ 78561, 10, -4 },
{ 99687, 10, -4 },
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{ 120035, 10, -4 },
{ 140653, 10, -4 },
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{ 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 },
{ 81918, 10, -4 },
{ 86918, 10, -4 },
{ 96918, 10, -4 },
{ 85618, 10, -4 },
{ 71503, 10, -4 },
{ 8185, 10, -3 },
{ 86918, 10, -4 },
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{ 331, 10, -2 },
{ 66226, 10, -4 },
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{ 631, 10, -2 },
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{ 281, 10, -2 },
{ 81572, 10, -4 },
{ 106609, 10, -4 },
{ 102265, 10, -4 },
{ 181, 10, -2 },
{ 8671, 10, -3 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 97127, 10, -4 },
{ 131, 10, -2 },
{ 86644, 10, -4 },
{ 100791, 10, -4 },
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{ 104079, 10, -4 },
{ 11093, 10, -3 },
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{ 79693, 10, -4 },
{ 72749, 10, -4 },
{ 105044, 10, -4 },
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{ 162, 10, -2 },
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{ 89723, 10, -4 },
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{ 0, 10, 0 }
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style {
annotation {
wedge-up,
wedge-up,
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aid1 {
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53,
54,
55,
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aid2 {
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}
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}
},
charge 0,
props {
{
urn {
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value ival 1
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{
urn {
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value fval { 21, 10, 2 }
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{
urn {
label "Count",
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datatype uint,
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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 8
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{
urn {
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software "Cactvs",
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value binary '00000371F07E3E000000000000000000000000000000000000003C68
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},
{
urn {
label "IUPAC Name",
name "Allowed",
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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;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptad
eca-2(7),3,5-triene"
},
{
urn {
label "IUPAC Name",
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datatype string,
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software "LexiChem",
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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,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptad
eca-2(7),3,5-triene"
},
{
urn {
label "IUPAC Name",
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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;(1S,9S,10S)-4-methoxy-17-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;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptad
eca-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;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptad
eca-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;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptad
eca-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.C18H25NO/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)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
;1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h16,19,21-31,3
4-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);6-7,12,15,17H,3-5,8-11
H2,1-2H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,
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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 "SCJWGGARSITUJE-IQCMFNIGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1093.59740031"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C60H87NO17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1094.3"
},
{
urn {
label "SMILES",
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software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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.CN1CCC23CCCCC2C1CC
4=C3C=C(C=C4)OC"
},
{
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.CN1CC[C@@]23CCCC
[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC"
},
{
urn {
label "Topological",
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datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 28, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1093.59740031"
}
},
count {
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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
}
}
}