PC-Compounds ::= {
{
id {
id cid 71772290
},
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
},
element {
p,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
1,
1,
2,
3,
3,
4,
4,
5,
5,
7,
7,
8,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
29,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
45,
45,
45,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
60,
60,
60,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
67,
67,
68,
69,
69,
69
},
aid2 {
2,
6,
41,
42,
22,
20,
31,
25,
32,
30,
34,
30,
119,
32,
35,
44,
46,
48,
58,
53,
138,
56,
69,
59,
28,
38,
46,
18,
19,
21,
70,
20,
71,
72,
23,
73,
74,
22,
75,
24,
76,
77,
23,
78,
79,
80,
25,
26,
81,
27,
82,
83,
84,
85,
35,
86,
87,
32,
36,
88,
30,
33,
47,
89,
44,
90,
91,
92,
37,
93,
94,
37,
45,
95,
43,
39,
96,
97,
98,
99,
40,
100,
101,
40,
102,
103,
104,
105,
109,
110,
111,
106,
107,
108,
49,
50,
112,
46,
48,
113,
114,
115,
116,
117,
51,
118,
120,
121,
122,
52,
123,
54,
55,
53,
57,
56,
124,
125,
126,
127,
61,
128,
59,
129,
130,
131,
132,
133,
134,
135,
60,
62,
64,
136,
65,
137,
63,
139,
140,
66,
67,
141,
142,
143,
144,
68,
145,
68,
146,
147,
148,
149,
150,
151,
152,
153
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 17,
above 18,
top 19,
bottom 21,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 22,
bottom 18,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 20,
bottom 23,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 26,
bottom 25,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 27,
bottom 24,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 16,
top 36,
bottom 32,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 30,
top 33,
bottom 47,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 5,
top 29,
bottom 7,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 37,
bottom 45,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 35,
top 50,
bottom 49,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 12,
top 45,
bottom 51,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 13,
top 56,
bottom 52,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 14,
top 59,
bottom 53,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 59,
top 62,
bottom 64,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 62,
top 66,
bottom 67,
below 141,
parity clockwise,
type tetrahedral
},
planar {
left 50,
ltop 43,
lbottom 123,
right 52,
rtop 53,
rbottom 57,
parity same,
type planar
},
planar {
left 51,
ltop 48,
lbottom 54,
right 55,
rtop 61,
rbottom 128,
parity any,
type planar
},
planar {
left 61,
ltop 55,
lbottom 137,
right 65,
rtop 68,
rbottom 145,
parity same,
type planar
},
planar {
left 66,
ltop 63,
lbottom 146,
right 68,
rtop 150,
rbottom 65,
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
},
conformers {
{
x {
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{ 81818, 10, -4 },
{ 64497, 10, -4 },
{ 93485, 10, -4 },
{ 137893, 10, -4 },
{ 95477, 10, -4 },
{ 119385, 10, -4 },
{ 104367, 10, -4 },
{ 68809, 10, -4 },
{ 137893, 10, -4 },
{ 111913, 10, -4 },
{ 111913, 10, -4 },
{ 24384, 10, -4 },
{ 2956, 10, -3 },
{ 42464, 10, -4 },
{ 120573, 10, -4 },
{ 81817, 10, -4 },
{ 73158, 10, -4 },
{ 90478, 10, -4 },
{ 73157, 10, -4 },
{ 81817, 10, -4 },
{ 81818, 10, -4 },
{ 90478, 10, -4 },
{ 88246, 10, -4 },
{ 84824, 10, -4 },
{ 98093, 10, -4 },
{ 76164, 10, -4 },
{ 111913, 10, -4 },
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{ 129233, 10, -4 },
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{ 103252, 10, -4 },
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{ 67504, 10, -4 },
{ 111913, 10, -4 },
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{ 131354, 10, -4 },
{ 80109, 10, -4 },
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{ 125248, 10, -4 },
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{ 143451, 10, -4 },
{ 120573, 10, -4 },
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{ 61245, 10, -4 },
{ 53652, 10, -4 },
{ 49268, 10, -4 },
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{ 126133, 10, -4 },
{ 134602, 10, -4 },
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{ 105713, 10, -4 },
{ 111913, 10, -4 },
{ 118113, 10, -4 },
{ 5621, 10, -3 },
{ 103252, 10, -4 },
{ 2, 10, 0 },
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{ 55966, 10, -4 },
{ 72996, 10, -4 },
{ 42714, 10, -4 },
{ 47098, 10, -4 },
{ 54691, 10, -4 },
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{ 75151, 10, -4 },
{ 58242, 10, -4 },
{ 60513, 10, -4 },
{ 68982, 10, -4 },
{ 85932, 10, -4 },
{ 2616, 10, -3 },
{ 33753, 10, -4 },
{ 38137, 10, -4 }
},
y {
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{ -31762, 10, -4 },
{ -21762, 10, -4 },
{ 30296, 10, -4 },
{ -4578, 10, -4 },
{ -28102, 10, -4 },
{ 2159, 10, -4 },
{ 15484, 10, -4 },
{ 15381, 10, -4 },
{ 15422, 10, -4 },
{ 10422, 10, -4 },
{ -19578, 10, -4 },
{ 18918, 10, -4 },
{ -401, 10, -4 },
{ 13321, 10, -4 },
{ 25422, 10, -4 },
{ -1762, 10, -4 },
{ -6762, 10, -4 },
{ -6762, 10, -4 },
{ -16762, 10, -4 },
{ 8238, 10, -4 },
{ -21762, 10, -4 },
{ -16762, 10, -4 },
{ 15899, 10, -4 },
{ 25296, 10, -4 },
{ 14162, 10, -4 },
{ 30296, 10, -4 },
{ 30422, 10, -4 },
{ 5603, 10, -4 },
{ 422, 10, -4 },
{ -31762, 10, -4 },
{ 25422, 10, -4 },
{ 557, 10, -4 },
{ -14578, 10, -4 },
{ 25296, 10, -4 },
{ 40422, 10, -4 },
{ -9601, 10, -4 },
{ 30422, 10, -4 },
{ 45422, 10, -4 },
{ 40422, 10, -4 },
{ -41762, 10, -4 },
{ -45422, 10, -4 },
{ 27884, 10, -4 },
{ 10422, 10, -4 },
{ -19578, 10, -4 },
{ 15422, 10, -4 },
{ 10669, 10, -4 },
{ -14578, 10, -4 },
{ 37543, 10, -4 },
{ 20813, 10, -4 },
{ -4578, 10, -4 },
{ 23401, 10, -4 },
{ 1633, 10, -3 },
{ -9578, 10, -4 },
{ 422, 10, -4 },
{ 667, 10, -3 },
{ 3306, 10, -3 },
{ -29578, 10, -4 },
{ 4082, 10, -4 },
{ -4578, 10, -4 },
{ -4578, 10, -4 },
{ 422, 10, -4 },
{ -4578, 10, -4 },
{ -14237, 10, -4 },
{ 422, 10, -4 },
{ 422, 10, -4 },
{ -13239, 10, -4 },
{ -4578, 10, -4 },
{ -1006, 10, -3 },
{ 1338, 10, -4 },
{ -936, 10, -4 },
{ -7839, 10, -4 },
{ -7838, 10, -4 },
{ -936, 10, -4 },
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{ 13418, 10, -4 },
{ 646, 10, -3 },
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{ -15685, 10, -4 },
{ 20648, 10, -4 },
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{ 8056, 10, -4 },
{ 13085, 10, -4 },
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{ 34672, 10, -4 },
{ 10942, 10, -4 },
{ -31762, 10, -4 },
{ -37962, 10, -4 },
{ -31762, 10, -4 },
{ -527, 10, -4 },
{ 6386, 10, -4 },
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{ 39345, 10, -4 },
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{ 24596, 10, -4 },
{ 31499, 10, -4 },
{ 50172, 10, -4 },
{ 50172, 10, -4 },
{ 39345, 10, -4 },
{ 46248, 10, -4 },
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{ 32268, 10, -4 },
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{ 5172, 10, -4 },
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{ 6622, 10, -4 },
{ 6248, 10, -4 },
{ -10139, 10, -4 },
{ -18608, 10, -4 },
{ -16338, 10, -4 },
{ -10778, 10, -4 },
{ -11664, 10, -4 },
{ -16049, 10, -4 },
{ -8455, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
crossed,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
17,
20,
22,
24,
25,
28,
29,
30,
34,
43,
48,
51,
53,
56,
60,
63
},
aid2 {
21,
3,
2,
26,
82,
88,
47,
7,
95,
49,
12,
55,
13,
14,
64,
67
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
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value ival 1
},
{
urn {
label "Compound Complexity",
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value fval { 194, 10, 1 }
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{
urn {
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datatype uint,
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value ival 14
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{
urn {
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value ival 2
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{
urn {
label "Count",
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value ival 8
},
{
urn {
label "Fingerprint",
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parameters "extended 2",
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value binary '00000371F07E3C020000000000000000000000000000000000003C48
80000000000000000000001E08000820000D3CE180060208030007308842A1D218820000002000
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{
urn {
label "IUPAC Name",
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},
value sval "(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32S,35R)-12
-[(1R)-2-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]-1-methyl-et
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ne"
},
{
urn {
label "IUPAC Name",
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},
value sval "(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32S,35R)-12
-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-
1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azat
ricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
urn {
label "IUPAC Name",
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release "2019.06.18"
},
value sval "(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32
S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethy
lphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy
-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9
]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
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software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32S,35R)-12
-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-
1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azat
ricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
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},
value sval "(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32S,35R)-12
-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]propan-2-yl]
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-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pento
ne"
},
{
urn {
label "IUPAC Name",
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software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32S,35R)-12
-[(1R)-2-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]-1-methyl-et
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-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pento
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},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-
40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28
-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10
)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-2
6,28-31H2,1-12H3/b15-13-,18-14+,33-19?,37-27-/t32-,34-,35-,36-,38-,39+,40+,41+
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},
{
urn {
label "InChIKey",
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release "2019.06.18"
},
value sval "BUROJSBIWGDYCN-SGGJEBCMSA-N"
},
{
urn {
label "Log P",
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},
value fval { 59, 10, -1 }
},
{
urn {
label "Mass",
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datatype string,
version "2.1",
software "PubChem",
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value sval "989.56294335"
},
{
urn {
label "Molecular Formula",
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software "PubChem",
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release "2019.06.18"
},
value sval "C53H84NO14P"
},
{
urn {
label "Molecular Weight",
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version "2.1",
software "PubChem",
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value sval "990.2"
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value sval "CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CC
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},
{
urn {
label "SMILES",
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},
value sval "C[C@@H]1CC[C@H]2C[C@@H](C(=C/C=C\C=C\[C@H](C[C@H](C(=O)[C@
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},
{
urn {
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},
value fval { 202, 10, 0 }
},
{
urn {
label "Weight",
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datatype string,
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value sval "989.56294335"
}
},
count {
heavy-atom 69,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 3,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}