1105
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
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31
32
33
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41
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46
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50
51
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54
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58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
3
3
3
4
4
4
5
5
5
6
6
6
7
7
8
8
9
10
11
11
11
12
12
12
13
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13
14
14
14
15
16
17
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18
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18
19
19
19
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20
21
21
21
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22
22
23
23
24
24
25
25
26
26
27
27
27
28
28
28
29
29
29
30
30
30
5
7
31
32
6
8
33
34
4
10
35
36
9
37
38
16
39
40
15
41
42
9
20
10
19
43
44
13
16
21
14
15
22
17
45
46
18
47
48
50
49
23
53
54
24
51
52
55
59
60
56
57
58
64
65
66
61
62
63
25
67
26
68
27
28
29
30
72
73
74
69
70
71
78
79
80
75
76
77
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
1
20
9
4
43
3
1
8
2
19
10
3
44
3
1
11
13
21
16
5
49
3
1
12
14
22
15
6
50
3
1
1
5
255
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
8.9282
14.9904
12.3923
11.5263
8.0622
15.8564
9.7942
14.1244
10.6603
13.2583
6.3301
17.5885
5.4641
18.4545
16.7224
7.1962
4.5981
19.3205
14.1244
9.7942
6.3301
17.5885
3.732
20.1865
2.866
21.0526
2
2.866
21.9186
21.0526
9.3267
8.5297
14.5919
15.3889
12.7908
11.9938
11.1278
11.9248
7.6636
8.4607
16.2549
15.4579
10.6603
13.2583
5.8626
5.0656
18.056
18.853
7.1962
16.7224
19.719
18.922
4.1996
4.9966
14.7444
9.1742
9.7942
10.4142
14.1244
13.5044
18.2085
17.5885
16.9685
5.7101
6.3301
6.9501
3.732
20.1865
2.246
2.866
3.486
2.31
1.4631
1.69
21.6726
21.0526
20.4326
21.6086
22.4555
22.2286
0.25
-0.25
0.25
-0.25
-0.25
0.25
-0.25
0.25
0.25
-0.25
-0.25
0.25
0.25
-0.25
-0.25
0.25
-0.25
0.25
1.25
-1.25
-1.25
1.25
0.25
-0.25
-0.25
0.25
0.25
-1.25
-0.25
1.25
0.7249
0.7249
-0.7249
-0.7249
0.7249
0.7249
-0.7249
-0.7249
-0.7249
-0.7249
0.7249
0.7249
0.87
-0.87
0.7249
0.7249
-0.7249
-0.7249
0.87
-0.87
0.7249
0.7249
-0.7249
-0.7249
1.25
-1.25
-1.87
-1.25
1.87
1.25
1.25
1.87
1.25
-1.25
-1.87
-1.25
0.87
-0.87
-1.25
-1.87
-1.25
0.7869
0.56
-0.2869
1.25
1.87
1.25
-0.7869
-0.56
0.2869
1
1
1
1
7
8
11
12
9
10
16
15
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
578
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
15
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0780000000000000000000000000000000000000000000000000000000000000000001800000000000C008000000200000000008002204200000000002000000008000000080000020001000000000080000800020000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YYGNTYWPHWGJRM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
11.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
410.391252
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C30H50
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
410.718
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
410.391252
30
0
0
0
4
0
4
0
1
1