PC-Compounds ::= {
{
id {
id cid 44148239
},
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 {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
40,
41,
42,
42,
42,
43,
43,
44,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
53,
53,
55,
55,
56,
56,
56,
57,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
61,
62,
63,
63,
63,
64,
64,
64
},
aid2 {
20,
25,
21,
26,
28,
36,
29,
37,
54,
149,
54,
65,
153,
65,
18,
19,
23,
24,
11,
12,
66,
67,
13,
68,
69,
14,
70,
71,
15,
72,
73,
16,
74,
75,
17,
76,
77,
22,
78,
79,
27,
80,
81,
31,
33,
32,
34,
25,
28,
82,
26,
29,
83,
30,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
35,
96,
97,
98,
99,
100,
101,
42,
102,
103,
38,
104,
39,
105,
40,
106,
41,
107,
43,
108,
109,
38,
40,
39,
41,
110,
111,
112,
113,
114,
115,
116,
50,
117,
45,
46,
118,
119,
47,
120,
121,
48,
122,
123,
49,
124,
125,
51,
126,
127,
52,
128,
129,
53,
130,
54,
131,
132,
55,
133,
60,
134,
56,
135,
61,
136,
137,
58,
59,
138,
139,
62,
140,
141,
63,
142,
143,
65,
144,
62,
145,
146,
64,
147,
148,
150,
151,
152
},
order {
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,
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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,
double,
single,
double,
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
}
},
stereo {
tetrahedral {
center 20,
above 1,
top 25,
bottom 28,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 26,
bottom 29,
below 83,
parity any,
type tetrahedral
},
planar {
left 43,
ltop 35,
lbottom 117,
right 50,
rtop 130,
rbottom 53,
parity opposite,
type planar
},
planar {
left 52,
ltop 49,
lbottom 133,
right 55,
rtop 56,
rbottom 135,
parity same,
type planar
},
planar {
left 53,
ltop 50,
lbottom 134,
right 60,
rtop 144,
rbottom 65,
parity opposite,
type planar
},
planar {
left 61,
ltop 56,
lbottom 145,
right 62,
rtop 58,
rbottom 146,
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
},
conformers {
{
x {
{ 241641, 10, -4 },
{ 224321, 10, -4 },
{ 237981, 10, -4 },
{ 237981, 10, -4 },
{ 191993, 10, -4 },
{ 200653, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 237981, 10, -4 },
{ 109292, 10, -4 },
{ 100632, 10, -4 },
{ 117953, 10, -4 },
{ 91972, 10, -4 },
{ 126613, 10, -4 },
{ 83312, 10, -4 },
{ 135273, 10, -4 },
{ 74651, 10, -4 },
{ 237981, 10, -4 },
{ 237981, 10, -4 },
{ 246641, 10, -4 },
{ 229321, 10, -4 },
{ 143933, 10, -4 },
{ 247981, 10, -4 },
{ 227981, 10, -4 },
{ 251641, 10, -4 },
{ 234321, 10, -4 },
{ 65991, 10, -4 },
{ 246641, 10, -4 },
{ 229321, 10, -4 },
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{ 229321, 10, -4 },
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{ 95957, 10, -4 },
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{ 254181, 10, -4 },
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{ 227981, 10, -4 },
{ 221781, 10, -4 },
{ 227981, 10, -4 },
{ 257467, 10, -4 },
{ 252718, 10, -4 },
{ 235397, 10, -4 },
{ 240147, 10, -4 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
{ 248762, 10, -4 },
{ 252747, 10, -4 },
{ 2272, 10, -2 },
{ 223215, 10, -4 },
{ 148608, 10, -4 },
{ 156579, 10, -4 },
{ 223951, 10, -4 },
{ 223951, 10, -4 },
{ 25201, 10, -3 },
{ 25201, 10, -3 },
{ 61316, 10, -4 },
{ 53346, 10, -4 },
{ 223951, 10, -4 },
{ 223951, 10, -4 },
{ 25201, 10, -3 },
{ 25201, 10, -3 },
{ 164354, 10, -4 },
{ 166623, 10, -4 },
{ 158154, 10, -4 },
{ 48671, 10, -4 },
{ 231309, 10, -4 },
{ 239279, 10, -4 },
{ 247939, 10, -4 },
{ 239969, 10, -4 },
{ 230619, 10, -4 },
{ 222648, 10, -4 },
{ 248629, 10, -4 },
{ 2566, 10, -2 },
{ 213988, 10, -4 },
{ 221959, 10, -4 },
{ 26526, 10, -3 },
{ 257289, 10, -4 },
{ 4001, 10, -3 },
{ 213298, 10, -4 },
{ 205328, 10, -4 },
{ 269935, 10, -4 },
{ 3135, 10, -3 },
{ 283965, 10, -4 },
{ 276475, 10, -4 },
{ 272489, 10, -4 },
{ 284701, 10, -4 },
{ 280716, 10, -4 },
{ 272489, 10, -4 },
{ 276475, 10, -4 },
{ 263829, 10, -4 },
{ 267814, 10, -4 },
{ 2269, 10, -3 },
{ 292625, 10, -4 },
{ 292625, 10, -4 },
{ 276041, 10, -4 },
{ 272055, 10, -4 },
{ 186623, 10, -4 },
{ 264375, 10, -4 },
{ 255905, 10, -4 },
{ 258175, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 133426, 10, -4 },
{ 6106, 10, -4 },
{ 109766, 10, -4 },
{ 29766, 10, -4 },
{ 174532, 10, -4 },
{ 159532, 10, -4 },
{ 124351, 10, -4 },
{ 109351, 10, -4 },
{ 69766, 10, -4 },
{ 124351, 10, -4 },
{ 119351, 10, -4 },
{ 119351, 10, -4 },
{ 124351, 10, -4 },
{ 124351, 10, -4 },
{ 119351, 10, -4 },
{ 119351, 10, -4 },
{ 124351, 10, -4 },
{ 79766, 10, -4 },
{ 59766, 10, -4 },
{ 124766, 10, -4 },
{ 14766, 10, -4 },
{ 124351, 10, -4 },
{ 69766, 10, -4 },
{ 69766, 10, -4 },
{ 133426, 10, -4 },
{ 6106, 10, -4 },
{ 119351, 10, -4 },
{ 114766, 10, -4 },
{ 24766, 10, -4 },
{ 119351, 10, -4 },
{ 84766, 10, -4 },
{ 54766, 10, -4 },
{ 84766, 10, -4 },
{ 54766, 10, -4 },
{ 124351, 10, -4 },
{ 99766, 10, -4 },
{ 39766, 10, -4 },
{ 94766, 10, -4 },
{ 44766, 10, -4 },
{ 94766, 10, -4 },
{ 44766, 10, -4 },
{ 124351, 10, -4 },
{ 119351, 10, -4 },
{ 169532, 10, -4 },
{ 174532, 10, -4 },
{ 174532, 10, -4 },
{ 169532, 10, -4 },
{ 169532, 10, -4 },
{ 174532, 10, -4 },
{ 124351, 10, -4 },
{ 174532, 10, -4 },
{ 169532, 10, -4 },
{ 119351, 10, -4 },
{ 169532, 10, -4 },
{ 174532, 10, -4 },
{ 184532, 10, -4 },
{ 214532, 10, -4 },
{ 204532, 10, -4 },
{ 219532, 10, -4 },
{ 124351, 10, -4 },
{ 189532, 10, -4 },
{ 199532, 10, -4 },
{ 229532, 10, -4 },
{ 234532, 10, -4 },
{ 119351, 10, -4 },
{ 1291, 10, -2 },
{ 1291, 10, -2 },
{ 114601, 10, -4 },
{ 114601, 10, -4 },
{ 114601, 10, -4 },
{ 114601, 10, -4 },
{ 1291, 10, -2 },
{ 1291, 10, -2 },
{ 1291, 10, -2 },
{ 1291, 10, -2 },
{ 114601, 10, -4 },
{ 114601, 10, -4 },
{ 114601, 10, -4 },
{ 114601, 10, -4 },
{ 1291, 10, -2 },
{ 1291, 10, -2 },
{ 123161, 10, -4 },
{ 16371, 10, -4 },
{ 1291, 10, -2 },
{ 1291, 10, -2 },
{ 63566, 10, -4 },
{ 69766, 10, -4 },
{ 75966, 10, -4 },
{ 75966, 10, -4 },
{ 69766, 10, -4 },
{ 63566, 10, -4 },
{ 131306, 10, -4 },
{ 139532, 10, -4 },
{ 0, 10, 0 },
{ 8226, 10, -4 },
{ 114601, 10, -4 },
{ 114601, 10, -4 },
{ 10894, 10, -3 },
{ 115843, 10, -4 },
{ 30592, 10, -4 },
{ 23689, 10, -4 },
{ 114601, 10, -4 },
{ 114601, 10, -4 },
{ 81666, 10, -4 },
{ 57866, 10, -4 },
{ 81666, 10, -4 },
{ 57866, 10, -4 },
{ 1291, 10, -2 },
{ 1291, 10, -2 },
{ 97866, 10, -4 },
{ 41666, 10, -4 },
{ 97866, 10, -4 },
{ 41666, 10, -4 },
{ 118981, 10, -4 },
{ 127451, 10, -4 },
{ 12972, 10, -3 },
{ 113151, 10, -4 },
{ 164783, 10, -4 },
{ 164783, 10, -4 },
{ 179282, 10, -4 },
{ 179282, 10, -4 },
{ 179282, 10, -4 },
{ 179282, 10, -4 },
{ 164783, 10, -4 },
{ 164783, 10, -4 },
{ 164783, 10, -4 },
{ 164783, 10, -4 },
{ 179282, 10, -4 },
{ 179282, 10, -4 },
{ 130551, 10, -4 },
{ 179282, 10, -4 },
{ 179282, 10, -4 },
{ 163332, 10, -4 },
{ 113151, 10, -4 },
{ 171432, 10, -4 },
{ 190358, 10, -4 },
{ 183456, 10, -4 },
{ 213456, 10, -4 },
{ 220358, 10, -4 },
{ 205609, 10, -4 },
{ 198706, 10, -4 },
{ 220609, 10, -4 },
{ 213706, 10, -4 },
{ 130551, 10, -4 },
{ 186432, 10, -4 },
{ 202632, 10, -4 },
{ 228456, 10, -4 },
{ 235358, 10, -4 },
{ 171432, 10, -4 },
{ 239901, 10, -4 },
{ 237632, 10, -4 },
{ 229163, 10, -4 },
{ 121251, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
20,
21,
31,
32,
33,
34,
36,
36,
37,
37
},
aid2 {
31,
33,
32,
34,
28,
29,
38,
39,
40,
41,
38,
40,
39,
41
}
}
}
}
}
},
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 { 917, 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 8
},
{
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 2
},
{
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 36
},
{
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
000888010608C80D263284311A827820A5C0110AB98788C8F08FA0000000000000004000000000
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;(2E,4E)-octadeca-2,4-dienoic
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 "(2E,4E)-octadeca-2,4-dienoic
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 "(2E,4E)-octadeca-2,4-dienoic
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 "(2E,4E)-octadeca-2,4-dienoic
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 "(2E,4E)-octadeca-2,4-dienoic
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;(2E,4E)-octadeca-2,4-dienoic 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/c1-21(2,15-3-7-17(8-4-15)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/h3-10,19-20H,11-14H2,1-2H3;14-17H,2-13H2,1H3,(H,19,20)
;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;15-14+,17-16+;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 "LPPCZEDRKHALHD-MVDJRNLVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "900.64791976"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C57H88O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "901.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCCC=CC=CC(=O)O.CCCCCC=CCC=CCCCCCCCC(=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 "CCCCCCCCCCCCC/C=C/C=C/C(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
.CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4"
},
{
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 { 118, 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 "900.64791976"
}
},
count {
heavy-atom 65,
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 3,
tautomers 3
}
}
}