PC-Compounds ::= {
{
id {
id cid 56842239
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
36,
37,
38,
38,
38,
38,
39,
39,
39,
39,
40,
40,
41,
41,
41,
41,
42,
42,
42,
42,
43,
43,
44,
45,
45,
45,
46,
46,
47,
47,
47,
47,
48,
49,
50,
50,
51,
52,
52,
52,
52,
53,
53,
54,
55,
55,
56,
56,
57,
57,
57,
57,
58,
59,
59,
60,
60,
60,
61,
61,
63,
63,
63,
63,
64,
65,
65,
65,
66,
66,
66
},
aid2 {
15,
85,
15,
31,
115,
31,
62,
158,
62,
8,
9,
67,
68,
10,
69,
70,
11,
71,
72,
12,
73,
74,
13,
75,
76,
14,
77,
78,
15,
79,
80,
16,
81,
17,
82,
18,
83,
84,
19,
86,
20,
87,
21,
88,
89,
22,
90,
23,
91,
26,
92,
93,
25,
27,
94,
95,
28,
96,
97,
98,
99,
100,
31,
101,
102,
29,
103,
30,
104,
32,
105,
106,
33,
107,
34,
108,
35,
109,
110,
37,
111,
37,
40,
112,
113,
114,
43,
45,
116,
117,
44,
46,
118,
119,
48,
120,
49,
50,
121,
122,
51,
53,
123,
124,
44,
125,
126,
62,
127,
128,
49,
129,
48,
56,
130,
131,
133,
132,
51,
134,
135,
54,
55,
136,
137,
54,
138,
139,
58,
140,
59,
143,
58,
61,
141,
142,
144,
60,
145,
65,
146,
147,
64,
148,
64,
66,
149,
150,
151,
152,
153,
154,
155,
156,
157
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 12,
lbottom 81,
right 16,
rtop 17,
rbottom 82,
parity same,
type planar
},
planar {
left 18,
ltop 17,
lbottom 86,
right 19,
rtop 20,
rbottom 87,
parity same,
type planar
},
planar {
left 21,
ltop 20,
lbottom 90,
right 22,
rtop 23,
rbottom 91,
parity same,
type planar
},
planar {
left 28,
ltop 25,
lbottom 103,
right 29,
rtop 30,
rbottom 104,
parity same,
type planar
},
planar {
left 32,
ltop 30,
lbottom 107,
right 33,
rtop 34,
rbottom 108,
parity same,
type planar
},
planar {
left 35,
ltop 34,
lbottom 111,
right 37,
rtop 36,
rbottom 114,
parity same,
type planar
},
planar {
left 40,
ltop 36,
lbottom 120,
right 48,
rtop 47,
rbottom 133,
parity same,
type planar
},
planar {
left 43,
ltop 38,
lbottom 125,
right 44,
rtop 39,
rbottom 126,
parity same,
type planar
},
planar {
left 46,
ltop 39,
lbottom 129,
right 49,
rtop 41,
rbottom 132,
parity same,
type planar
},
planar {
left 50,
ltop 41,
lbottom 134,
right 51,
rtop 42,
rbottom 135,
parity same,
type planar
},
planar {
left 53,
ltop 42,
lbottom 138,
right 54,
rtop 52,
rbottom 139,
parity same,
type planar
},
planar {
left 55,
ltop 52,
lbottom 140,
right 58,
rtop 57,
rbottom 144,
parity same,
type planar
},
planar {
left 56,
ltop 47,
lbottom 143,
right 59,
rtop 60,
rbottom 145,
parity same,
type planar
},
planar {
left 61,
ltop 57,
lbottom 148,
right 64,
rtop 63,
rbottom 151,
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
},
conformers {
{
x {
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 140031, 10, -4 },
{ 148691, 10, -4 },
{ 148691, 10, -4 },
{ 157352, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 3135, 10, -3 },
{ 74651, 10, -4 },
{ 2269, 10, -3 },
{ 83312, 10, -4 },
{ 1403, 10, -3 },
{ 91972, 10, -4 },
{ 91972, 10, -4 },
{ 100632, 10, -4 },
{ 100632, 10, -4 },
{ 91972, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 74651, 10, -4 },
{ 166012, 10, -4 },
{ 174672, 10, -4 },
{ 65991, 10, -4 },
{ 157352, 10, -4 },
{ 183332, 10, -4 },
{ 191993, 10, -4 },
{ 191993, 10, -4 },
{ 148691, 10, -4 },
{ 200653, 10, -4 },
{ 200653, 10, -4 },
{ 191993, 10, -4 },
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{ 174672, 10, -4 },
{ 183332, 10, -4 },
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{ 140031, 10, -4 },
{ 140031, 10, -4 },
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{ 140031, 10, -4 },
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{ 27365, 10, -4 },
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{ 0, 10, 0 },
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{ 178657, 10, -4 },
{ 170687, 10, -4 },
{ 69091, 10, -4 },
{ 60622, 10, -4 },
{ 62891, 10, -4 },
{ 161337, 10, -4 },
{ 153366, 10, -4 },
{ 183332, 10, -4 },
{ 197362, 10, -4 },
{ 189872, 10, -4 },
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{ 185887, 10, -4 },
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{ 166012, 10, -4 },
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{ 185887, 10, -4 },
{ 178657, 10, -4 },
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{ 183332, 10, -4 },
{ 197362, 10, -4 },
{ 169997, 10, -4 },
{ 162027, 10, -4 },
{ 206022, 10, -4 },
{ 159472, 10, -4 },
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{ 206022, 10, -4 },
{ 151982, 10, -4 },
{ 197362, 10, -4 },
{ 183332, 10, -4 },
{ 163457, 10, -4 },
{ 159472, 10, -4 },
{ 166012, 10, -4 },
{ 151982, 10, -4 },
{ 148691, 10, -4 },
{ 142152, 10, -4 },
{ 146137, 10, -4 },
{ 148691, 10, -4 },
{ 134662, 10, -4 },
{ 134662, 10, -4 },
{ 146137, 10, -4 },
{ 142152, 10, -4 },
{ 126002, 10, -4 },
{ 146137, 10, -4 },
{ 142152, 10, -4 },
{ 126002, 10, -4 },
{ 134471, 10, -4 },
{ 126002, 10, -4 },
{ 128271, 10, -4 },
{ 133831, 10, -4 },
{ 140031, 10, -4 },
{ 146231, 10, -4 },
{ 143322, 10, -4 }
},
y {
{ 687, 10, -2 },
{ 537, 10, -2 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 1674, 10, -2 },
{ 1524, 10, -2 },
{ 637, 10, -2 },
{ 687, 10, -2 },
{ 687, 10, -2 },
{ 637, 10, -2 },
{ 637, 10, -2 },
{ 687, 10, -2 },
{ 687, 10, -2 },
{ 637, 10, -2 },
{ 637, 10, -2 },
{ 687, 10, -2 },
{ 787, 10, -2 },
{ 837, 10, -2 },
{ 937, 10, -2 },
{ 987, 10, -2 },
{ 1087, 10, -2 },
{ 1137, 10, -2 },
{ 1087, 10, -2 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 1137, 10, -2 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 1624, 10, -2 },
{ 1524, 10, -2 },
{ 6, 10, 0 },
{ 1324, 10, -2 },
{ 1224, 10, -2 },
{ 1674, 10, -2 },
{ 1624, 10, -2 },
{ 1674, 10, -2 },
{ 1474, 10, -2 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 1374, 10, -2 },
{ 1224, 10, -2 },
{ 1174, 10, -2 },
{ 1324, 10, -2 },
{ 1174, 10, -2 },
{ 1224, 10, -2 },
{ 1374, 10, -2 },
{ 4, 10, 0 },
{ 1224, 10, -2 },
{ 1324, 10, -2 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 1174, 10, -2 },
{ 1624, 10, -2 },
{ 1024, 10, -2 },
{ 1074, 10, -2 },
{ 6, 10, 0 },
{ 924, 10, -2 },
{ 5895, 10, -3 },
{ 5895, 10, -3 },
{ 7345, 10, -3 },
{ 7345, 10, -3 },
{ 7345, 10, -3 },
{ 7345, 10, -3 },
{ 5895, 10, -3 },
{ 5895, 10, -3 },
{ 5895, 10, -3 },
{ 5895, 10, -3 },
{ 7345, 10, -3 },
{ 7345, 10, -3 },
{ 7345, 10, -3 },
{ 7345, 10, -3 },
{ 575, 10, -2 },
{ 656, 10, -2 },
{ 84526, 10, -4 },
{ 77623, 10, -4 },
{ 656, 10, -2 },
{ 806, 10, -2 },
{ 968, 10, -2 },
{ 99777, 10, -4 },
{ 92874, 10, -4 },
{ 1118, 10, -2 },
{ 1199, 10, -2 },
{ 103951, 10, -4 },
{ 103951, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 119069, 10, -4 },
{ 1168, 10, -2 },
{ 108331, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 38, 10, -2 },
{ 119, 10, -2 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 269, 10, -2 },
{ 431, 10, -2 },
{ 46077, 10, -4 },
{ 39174, 10, -4 },
{ 581, 10, -2 },
{ 5025, 10, -3 },
{ 5025, 10, -3 },
{ 662, 10, -2 },
{ 119, 10, -2 },
{ 157651, 10, -4 },
{ 157651, 10, -4 },
{ 153477, 10, -4 },
{ 146574, 10, -4 },
{ 662, 10, -2 },
{ 138226, 10, -4 },
{ 131323, 10, -4 },
{ 127149, 10, -4 },
{ 127149, 10, -4 },
{ 1736, 10, -2 },
{ 1655, 10, -2 },
{ 172149, 10, -4 },
{ 172149, 10, -4 },
{ 1505, 10, -2 },
{ 39174, 10, -4 },
{ 46077, 10, -4 },
{ 1343, 10, -2 },
{ 581, 10, -2 },
{ 1193, 10, -2 },
{ 1112, 10, -2 },
{ 131323, 10, -4 },
{ 138226, 10, -4 },
{ 1112, 10, -2 },
{ 1193, 10, -2 },
{ 1436, 10, -2 },
{ 116574, 10, -4 },
{ 123477, 10, -4 },
{ 338, 10, -2 },
{ 1355, 10, -2 },
{ 419, 10, -2 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ 1205, 10, -2 },
{ 101323, 10, -4 },
{ 108226, 10, -4 },
{ 1043, 10, -2 },
{ 65369, 10, -4 },
{ 631, 10, -2 },
{ 54631, 10, -4 },
{ 924, 10, -2 },
{ 862, 10, -2 },
{ 924, 10, -2 },
{ 1643, 10, -2 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 116, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 40
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C38000000000000000000000000000000000000000000
00000000000000000000001A00000800000800808000020800000200880020D208000000002000
0008080100000800001200010000400004800008000388C8A08000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic
acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic
acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic
acid;(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic
acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic
acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,1
7-pentaenoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic
acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic
acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic
acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic
acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic
acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic
acid;(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic
acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H32O2.C20H30O2.C18H30O2/c1-2-3-4-5-6-7-8-9-10-
11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-
16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6
-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,1
2-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,
(H,19,20)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;
4-3-,7-6-,10-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QPEOIOLHJXXJFN-GNGJDXFDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "908.68939065"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C60H92O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "909.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CCC=CCC=CCCCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\
C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 112, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "908.68939065"
}
},
count {
heavy-atom 66,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 14,
bond-chiral-def 14,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}