PC-Compounds ::= {
{
id {
id cid 44150313
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
32,
32,
32,
32,
33,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
50,
50,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
54,
55,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
61,
62,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
71,
71
},
aid2 {
14,
18,
15,
19,
20,
26,
21,
27,
48,
152,
49,
153,
48,
49,
70,
165,
70,
12,
13,
16,
17,
22,
24,
23,
25,
18,
20,
72,
19,
21,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
28,
88,
29,
89,
30,
90,
31,
91,
28,
30,
29,
31,
92,
93,
94,
95,
34,
36,
96,
97,
35,
37,
98,
99,
38,
100,
101,
39,
102,
103,
40,
104,
105,
41,
106,
107,
42,
108,
109,
43,
110,
111,
44,
112,
113,
45,
114,
115,
46,
116,
117,
47,
118,
119,
48,
120,
121,
49,
122,
123,
50,
124,
51,
125,
52,
126,
53,
127,
60,
128,
129,
61,
130,
131,
56,
58,
132,
133,
57,
59,
134,
135,
62,
136,
137,
63,
138,
139,
64,
140,
141,
65,
142,
143,
62,
144,
63,
145,
146,
147,
66,
148,
149,
67,
150,
151,
154,
155,
156,
157,
158,
159,
69,
70,
71,
160,
161,
162,
163,
164
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
double,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 18,
bottom 20,
below 72,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 19,
bottom 21,
below 73,
parity any,
type tetrahedral
},
planar {
left 46,
ltop 42,
lbottom 124,
right 50,
rtop 52,
rbottom 126,
parity same,
type planar
},
planar {
left 47,
ltop 43,
lbottom 125,
right 51,
rtop 53,
rbottom 127,
parity same,
type planar
},
planar {
left 60,
ltop 52,
lbottom 144,
right 62,
rtop 56,
rbottom 146,
parity same,
type planar
},
planar {
left 61,
ltop 53,
lbottom 145,
right 63,
rtop 57,
rbottom 147,
parity same,
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
},
conformers {
{
x {
{ 182663, 10, -4 },
{ 175342, 10, -4 },
{ 179002, 10, -4 },
{ 179002, 10, -4 },
{ 131371, 10, -4 },
{ 5369, 10, -4 },
{ 140031, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 179002, 10, -4 },
{ 179002, 10, -4 },
{ 179002, 10, -4 },
{ 187663, 10, -4 },
{ 170342, 10, -4 },
{ 189002, 10, -4 },
{ 169002, 10, -4 },
{ 192663, 10, -4 },
{ 165342, 10, -4 },
{ 187663, 10, -4 },
{ 170342, 10, -4 },
{ 187663, 10, -4 },
{ 187663, 10, -4 },
{ 170342, 10, -4 },
{ 170342, 10, -4 },
{ 179002, 10, -4 },
{ 179002, 10, -4 },
{ 187663, 10, -4 },
{ 187663, 10, -4 },
{ 170342, 10, -4 },
{ 170342, 10, -4 },
{ 174672, 10, -4 },
{ 48671, 10, -4 },
{ 183332, 10, -4 },
{ 57331, 10, -4 },
{ 166012, 10, -4 },
{ 4001, 10, -3 },
{ 191993, 10, -4 },
{ 65991, 10, -4 },
{ 157352, 10, -4 },
{ 3135, 10, -3 },
{ 200653, 10, -4 },
{ 74651, 10, -4 },
{ 148691, 10, -4 },
{ 2269, 10, -3 },
{ 209313, 10, -4 },
{ 83312, 10, -4 },
{ 140031, 10, -4 },
{ 1403, 10, -3 },
{ 217973, 10, -4 },
{ 91972, 10, -4 },
{ 217973, 10, -4 },
{ 91972, 10, -4 },
{ 217973, 10, -4 },
{ 91972, 10, -4 },
{ 217973, 10, -4 },
{ 91972, 10, -4 },
{ 209313, 10, -4 },
{ 83312, 10, -4 },
{ 226634, 10, -4 },
{ 100632, 10, -4 },
{ 226634, 10, -4 },
{ 100632, 10, -4 },
{ 209313, 10, -4 },
{ 83312, 10, -4 },
{ 200653, 10, -4 },
{ 74651, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 181674, 10, -4 },
{ 176331, 10, -4 },
{ 189002, 10, -4 },
{ 195202, 10, -4 },
{ 189002, 10, -4 },
{ 169002, 10, -4 },
{ 162802, 10, -4 },
{ 169002, 10, -4 },
{ 198489, 10, -4 },
{ 193739, 10, -4 },
{ 159516, 10, -4 },
{ 164265, 10, -4 },
{ 189783, 10, -4 },
{ 193768, 10, -4 },
{ 168221, 10, -4 },
{ 164236, 10, -4 },
{ 193032, 10, -4 },
{ 193032, 10, -4 },
{ 164973, 10, -4 },
{ 164973, 10, -4 },
{ 193032, 10, -4 },
{ 193032, 10, -4 },
{ 164973, 10, -4 },
{ 164973, 10, -4 },
{ 170687, 10, -4 },
{ 178657, 10, -4 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 187318, 10, -4 },
{ 179347, 10, -4 },
{ 61316, 10, -4 },
{ 53346, 10, -4 },
{ 169997, 10, -4 },
{ 162027, 10, -4 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 188007, 10, -4 },
{ 195978, 10, -4 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
{ 153366, 10, -4 },
{ 161337, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 204638, 10, -4 },
{ 196668, 10, -4 },
{ 78637, 10, -4 },
{ 70666, 10, -4 },
{ 152677, 10, -4 },
{ 144706, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 209313, 10, -4 },
{ 83312, 10, -4 },
{ 223343, 10, -4 },
{ 97341, 10, -4 },
{ 215853, 10, -4 },
{ 211868, 10, -4 },
{ 89851, 10, -4 },
{ 85866, 10, -4 },
{ 224079, 10, -4 },
{ 220094, 10, -4 },
{ 98078, 10, -4 },
{ 94092, 10, -4 },
{ 211868, 10, -4 },
{ 215853, 10, -4 },
{ 85866, 10, -4 },
{ 89851, 10, -4 },
{ 203207, 10, -4 },
{ 207193, 10, -4 },
{ 77206, 10, -4 },
{ 81191, 10, -4 },
{ 232003, 10, -4 },
{ 106002, 10, -4 },
{ 232003, 10, -4 },
{ 106002, 10, -4 },
{ 215419, 10, -4 },
{ 211434, 10, -4 },
{ 89417, 10, -4 },
{ 85432, 10, -4 },
{ 126002, 10, -4 },
{ 0, 10, 0 },
{ 203753, 10, -4 },
{ 195284, 10, -4 },
{ 197553, 10, -4 },
{ 77751, 10, -4 },
{ 69282, 10, -4 },
{ 71551, 10, -4 },
{ 62891, 10, -4 },
{ 7136, 10, -3 },
{ 69091, 10, -4 },
{ 627, 10, -2 },
{ 51962, 10, -4 },
{ 34641, 10, -4 }
},
y {
{ 133426, 10, -4 },
{ 6106, 10, -4 },
{ 109766, 10, -4 },
{ 29766, 10, -4 },
{ 174532, 10, -4 },
{ 70716, 10, -4 },
{ 159532, 10, -4 },
{ 55716, 10, -4 },
{ 171085, 10, -4 },
{ 156085, 10, -4 },
{ 69766, 10, -4 },
{ 79766, 10, -4 },
{ 59766, 10, -4 },
{ 124766, 10, -4 },
{ 14766, 10, -4 },
{ 69766, 10, -4 },
{ 69766, 10, -4 },
{ 133426, 10, -4 },
{ 6106, 10, -4 },
{ 114766, 10, -4 },
{ 24766, 10, -4 },
{ 84766, 10, -4 },
{ 54766, 10, -4 },
{ 84766, 10, -4 },
{ 54766, 10, -4 },
{ 99766, 10, -4 },
{ 39766, 10, -4 },
{ 94766, 10, -4 },
{ 44766, 10, -4 },
{ 94766, 10, -4 },
{ 44766, 10, -4 },
{ 169532, 10, -4 },
{ 65716, 10, -4 },
{ 174532, 10, -4 },
{ 70716, 10, -4 },
{ 174532, 10, -4 },
{ 70716, 10, -4 },
{ 169532, 10, -4 },
{ 65716, 10, -4 },
{ 169532, 10, -4 },
{ 65716, 10, -4 },
{ 174532, 10, -4 },
{ 70716, 10, -4 },
{ 174532, 10, -4 },
{ 70716, 10, -4 },
{ 169532, 10, -4 },
{ 65716, 10, -4 },
{ 169532, 10, -4 },
{ 65716, 10, -4 },
{ 174532, 10, -4 },
{ 70716, 10, -4 },
{ 184532, 10, -4 },
{ 80716, 10, -4 },
{ 214532, 10, -4 },
{ 110716, 10, -4 },
{ 204532, 10, -4 },
{ 100716, 10, -4 },
{ 219532, 10, -4 },
{ 115716, 10, -4 },
{ 189532, 10, -4 },
{ 85716, 10, -4 },
{ 199532, 10, -4 },
{ 95716, 10, -4 },
{ 229532, 10, -4 },
{ 125716, 10, -4 },
{ 234532, 10, -4 },
{ 130716, 10, -4 },
{ 171085, 10, -4 },
{ 166085, 10, -4 },
{ 166085, 10, -4 },
{ 181085, 10, -4 },
{ 123161, 10, -4 },
{ 16371, 10, -4 },
{ 63566, 10, -4 },
{ 69766, 10, -4 },
{ 75966, 10, -4 },
{ 75966, 10, -4 },
{ 69766, 10, -4 },
{ 63566, 10, -4 },
{ 131306, 10, -4 },
{ 139532, 10, -4 },
{ 8226, 10, -4 },
{ 0, 10, 0 },
{ 10894, 10, -3 },
{ 115843, 10, -4 },
{ 30592, 10, -4 },
{ 23689, 10, -4 },
{ 81666, 10, -4 },
{ 57866, 10, -4 },
{ 81666, 10, -4 },
{ 57866, 10, -4 },
{ 97866, 10, -4 },
{ 41666, 10, -4 },
{ 97866, 10, -4 },
{ 41666, 10, -4 },
{ 164783, 10, -4 },
{ 164783, 10, -4 },
{ 60967, 10, -4 },
{ 60967, 10, -4 },
{ 179282, 10, -4 },
{ 179282, 10, -4 },
{ 75466, 10, -4 },
{ 75466, 10, -4 },
{ 179282, 10, -4 },
{ 179282, 10, -4 },
{ 75466, 10, -4 },
{ 75466, 10, -4 },
{ 164783, 10, -4 },
{ 164783, 10, -4 },
{ 60967, 10, -4 },
{ 60967, 10, -4 },
{ 164783, 10, -4 },
{ 164783, 10, -4 },
{ 60967, 10, -4 },
{ 60967, 10, -4 },
{ 179282, 10, -4 },
{ 179282, 10, -4 },
{ 75466, 10, -4 },
{ 75466, 10, -4 },
{ 179282, 10, -4 },
{ 179282, 10, -4 },
{ 75466, 10, -4 },
{ 75466, 10, -4 },
{ 163332, 10, -4 },
{ 59516, 10, -4 },
{ 171432, 10, -4 },
{ 67616, 10, -4 },
{ 190358, 10, -4 },
{ 183456, 10, -4 },
{ 86542, 10, -4 },
{ 79639, 10, -4 },
{ 213456, 10, -4 },
{ 220358, 10, -4 },
{ 109639, 10, -4 },
{ 116542, 10, -4 },
{ 205609, 10, -4 },
{ 198706, 10, -4 },
{ 101793, 10, -4 },
{ 9489, 10, -3 },
{ 220609, 10, -4 },
{ 213706, 10, -4 },
{ 116793, 10, -4 },
{ 10989, 10, -3 },
{ 186432, 10, -4 },
{ 82616, 10, -4 },
{ 202632, 10, -4 },
{ 98816, 10, -4 },
{ 228456, 10, -4 },
{ 235358, 10, -4 },
{ 124639, 10, -4 },
{ 131542, 10, -4 },
{ 171432, 10, -4 },
{ 67616, 10, -4 },
{ 239901, 10, -4 },
{ 237632, 10, -4 },
{ 229163, 10, -4 },
{ 136085, 10, -4 },
{ 133816, 10, -4 },
{ 125347, 10, -4 },
{ 160716, 10, -4 },
{ 162985, 10, -4 },
{ 171455, 10, -4 },
{ 184185, 10, -4 },
{ 184185, 10, -4 },
{ 167985, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
15,
22,
23,
24,
25,
26,
26,
27,
27
},
aid2 {
22,
24,
23,
25,
20,
21,
28,
29,
30,
31,
28,
30,
29,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 734, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 37
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07C3C000000000000000000000012240000000000003060
00000000000000014000001A00000800000E14A09802320E80000600880220D208000208002020
000888010608C80D263284311A827820A5C0110AB88788C8F08FA0000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[4-[1-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phen
oxy]methyl]oxirane;2-methylprop-2-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic
acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-methyl-2-propenoic acid;(9Z,12Z)-octadeca-9,12-dienoic
acid;2-[[4-[2-[4-(2-oxiranylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-methylprop-2-enoic
acid;(9Z,12Z)-octadeca-9,12-dienoic
acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-methylprop-2-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic
acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane"
},
{
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 "2-methylprop-2-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic
acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane"
},
{
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 "2-[[4-[1-(4-glycidoxyphenyl)-1-methyl-ethyl]phenoxy]methyl
]oxirane;methacrylic acid;(9Z,12Z)-octadeca-9,12-dienoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H24O4.2C18H32O2.C4H6O2/c1-21(2,15-3-7-17(8-4-1
5)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;2*1-2-3-4-5-6-7-8-9-10
-11-12-13-14-15-16-17-18(19)20;1-3(2)4(5)6/h3-10,19-20H,11-14H2,1-2H3;2*6-7,9-
10H,2-5,8,11-17H2,1H3,(H,19,20);1H2,2H3,(H,5,6)/b;2*7-6-,10-9-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PRLAPWVXPSXCHG-MBEAJWAWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "986.68469919"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C61H94O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "987.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.CC(=C)
C(=O)O.CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)
O.CC(=C)C(=O)O.CC(C1=CC=C(C=C1)OCC2OC2)(C3=CC=C(C=C3)OCC4OC4)C"
},
{
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 { 155, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "986.68469919"
}
},
count {
heavy-atom 71,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers 1
}
}
}