PC-Compounds ::= {
{
id {
id cid 23668620
},
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,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206
},
element {
na,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 1
},
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
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,
41,
42,
42,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
58,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
71,
71,
72,
72,
72,
73,
73,
74,
74,
75,
75,
75,
76,
76,
78,
78,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
86,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
91,
91,
92,
92,
93,
93,
94
},
aid2 {
4,
30,
125,
43,
131,
47,
47,
48,
49,
48,
147,
51,
148,
56,
59,
55,
157,
59,
65,
57,
160,
57,
60,
168,
61,
170,
63,
171,
66,
173,
71,
178,
74,
182,
77,
80,
77,
81,
199,
62,
166,
167,
25,
29,
30,
38,
26,
33,
95,
27,
34,
96,
28,
31,
97,
32,
37,
41,
35,
39,
98,
31,
99,
100,
101,
36,
40,
102,
35,
103,
104,
36,
105,
106,
107,
108,
109,
110,
42,
111,
112,
113,
114,
115,
44,
45,
116,
43,
117,
118,
119,
120,
121,
43,
122,
123,
124,
46,
126,
127,
128,
129,
130,
47,
132,
133,
52,
53,
50,
54,
134,
51,
57,
135,
52,
136,
137,
138,
55,
139,
140,
56,
141,
142,
58,
143,
64,
144,
60,
145,
146,
61,
149,
66,
150,
62,
151,
63,
152,
65,
153,
70,
154,
68,
155,
67,
156,
69,
158,
159,
161,
162,
163,
71,
164,
165,
73,
169,
72,
172,
74,
174,
175,
76,
176,
75,
177,
77,
179,
180,
79,
181,
80,
81,
83,
183,
85,
185,
84,
184,
82,
186,
86,
87,
187,
188,
189,
190,
191,
192,
193,
88,
194,
195,
196,
197,
89,
198,
90,
200,
91,
201,
92,
202,
93,
203,
94,
204,
94,
205,
206
},
order {
ionic,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 25,
top 29,
bottom 30,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 33,
bottom 26,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 27,
bottom 34,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 28,
bottom 31,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 37,
bottom 32,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 24,
top 39,
bottom 35,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 2,
top 31,
bottom 24,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 28,
top 40,
bottom 36,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 29,
top 44,
bottom 45,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 3,
top 40,
bottom 42,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 6,
top 7,
bottom 52,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 6,
top 54,
bottom 50,
below 134,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 49,
top 51,
bottom 57,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 8,
top 52,
bottom 50,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 10,
top 58,
bottom 53,
below 143,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 9,
top 64,
bottom 54,
below 144,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 9,
top 61,
bottom 11,
below 149,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 14,
top 66,
bottom 58,
below 150,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 15,
top 62,
bottom 59,
below 151,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 23,
top 63,
bottom 61,
below 152,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 16,
top 62,
bottom 65,
below 153,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 11,
top 63,
bottom 68,
below 155,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 17,
top 60,
bottom 67,
below 156,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 18,
top 72,
bottom 69,
below 172,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 19,
top 75,
bottom 72,
below 177,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 80,
top 81,
bottom 83,
below 183,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 20,
top 84,
bottom 78,
below 184,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 22,
top 78,
bottom 82,
below 186,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 81,
top 86,
bottom 87,
below 187,
parity clockwise,
type tetrahedral
},
planar {
left 64,
ltop 56,
lbottom 154,
right 70,
rtop 169,
rbottom 73,
parity opposite,
type planar
},
planar {
left 73,
ltop 70,
lbottom 176,
right 76,
rtop 181,
rbottom 79,
parity opposite,
type planar
},
planar {
left 79,
ltop 76,
lbottom 185,
right 85,
rtop 194,
rbottom 88,
parity opposite,
type planar
},
planar {
left 87,
ltop 82,
lbottom 198,
right 89,
rtop 201,
rbottom 91,
parity opposite,
type planar
},
planar {
left 88,
ltop 85,
lbottom 200,
right 90,
rtop 202,
rbottom 92,
parity opposite,
type planar
},
planar {
left 91,
ltop 89,
lbottom 203,
right 93,
rtop 205,
rbottom 94,
parity opposite,
type planar
},
planar {
left 92,
ltop 90,
lbottom 204,
right 94,
rtop 206,
rbottom 93,
parity opposite,
type planar
}
},
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,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206
},
conformers {
{
x {
{ 145685, 10, -4 },
{ 88887, 10, -4 },
{ 43616, 10, -4 },
{ 1359, 10, -2 },
{ 139471, 10, -4 },
{ 143933, 10, -4 },
{ 143933, 10, -4 },
{ 169914, 10, -4 },
{ 143933, 10, -4 },
{ 126613, 10, -4 },
{ 161254, 10, -4 },
{ 178574, 10, -4 },
{ 169914, 10, -4 },
{ 109292, 10, -4 },
{ 143933, 10, -4 },
{ 178574, 10, -4 },
{ 100632, 10, -4 },
{ 74651, 10, -4 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 161254, 10, -4 },
{ 97547, 10, -4 },
{ 97547, 10, -4 },
{ 88887, 10, -4 },
{ 80227, 10, -4 },
{ 71127, 10, -4 },
{ 10701, 10, -3 },
{ 88887, 10, -4 },
{ 80227, 10, -4 },
{ 71047, 10, -4 },
{ 10701, 10, -3 },
{ 89048, 10, -4 },
{ 112846, 10, -4 },
{ 80067, 10, -4 },
{ 61858, 10, -4 },
{ 97547, 10, -4 },
{ 110116, 10, -4 },
{ 61692, 10, -4 },
{ 71204, 10, -4 },
{ 5238, 10, -3 },
{ 52296, 10, -4 },
{ 119901, 10, -4 },
{ 103438, 10, -4 },
{ 123008, 10, -4 },
{ 132793, 10, -4 },
{ 143933, 10, -4 },
{ 152594, 10, -4 },
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{ 161254, 10, -4 },
{ 152594, 10, -4 },
{ 135273, 10, -4 },
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{ 126613, 10, -4 },
{ 143933, 10, -4 },
{ 169914, 10, -4 },
{ 117953, 10, -4 },
{ 152594, 10, -4 },
{ 109292, 10, -4 },
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{ 161254, 10, -4 },
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{ 135273, 10, -4 },
{ 169914, 10, -4 },
{ 100632, 10, -4 },
{ 91972, 10, -4 },
{ 178574, 10, -4 },
{ 83312, 10, -4 },
{ 126613, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 117953, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 109292, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 100632, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 91972, 10, -4 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 83312, 10, -4 },
{ 3135, 10, -3 },
{ 74651, 10, -4 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 98447, 10, -4 },
{ 96281, 10, -4 },
{ 87588, 10, -4 },
{ 115407, 10, -4 },
{ 83518, 10, -4 },
{ 78106, 10, -4 },
{ 74121, 10, -4 },
{ 71079, 10, -4 },
{ 104499, 10, -4 },
{ 112383, 10, -4 },
{ 91228, 10, -4 },
{ 95139, 10, -4 },
{ 117454, 10, -4 },
{ 117454, 10, -4 },
{ 76094, 10, -4 },
{ 84077, 10, -4 },
{ 65941, 10, -4 },
{ 57959, 10, -4 },
{ 103747, 10, -4 },
{ 97547, 10, -4 },
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props {
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urn {
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value binary '00000371F07E3E200000000000000000000000000001800000003468
C1020000000060C00000001E00100800000F3CF18007020800400600880020D208000000002000
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release "2021.10.14"
},
value sval "sodium;(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E
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},
{
urn {
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datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E
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lic
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},
{
urn {
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name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(1R,3S,5R,6R,9R,
11R,15S,16R,17R,18S,19E,21E,2
3E,25E,27E,29E,31E,33R,35S,36
R,37S)-33-[(2R,3S,4S,5S,6R)-4
-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,1
6,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,2
9,31-heptaene-36-carboxylic
acid;(4R)-4-[(3R,5R,8R,9S,10S,12
S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,
6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17
-yl]pentanoate"
},
{
urn {
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name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E
,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-met
hyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,3
9-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxyli
c
acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-
2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1
7-yl]pentanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E
,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(o
xidanyl)oxan-2-yl]oxy-15,16,18-trimethyl-1,3,5,6,9,11,17,37-octakis(oxidanyl)-
13-oxidanylidene-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-
heptaene-36-carboxylic
acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(oxidan
yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthr
en-17-yl]pentanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E
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rimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene
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acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-
2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1
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},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C47H73NO17.C24H40O4.Na/c1-27-17-15-13-11-9-7-5-6-
8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54
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28(2)42(27)56;1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(
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(H,59,60);14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;;+1/p-1/b6-5+,9-7+,10-8+,13-1
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{
urn {
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source "iupac.org",
release "2021.10.14"
},
value sval "NFHDUMMQBQTVTR-OXEBIIQQSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1337.76245386"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C71H112NNaO21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1338.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(
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C2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([
C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1
O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O.C[C@H](C
CC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)
O)C)O)C.[Na+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 4, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1337.76245386"
}
},
count {
heavy-atom 94,
atom-chiral 29,
atom-chiral-def 29,
atom-chiral-undef 0,
bond-chiral 7,
bond-chiral-def 7,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}