15284
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
8
8
8
8
8
8
8
8
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
2
2
3
3
4
4
5
5
6
6
7
8
9
9
9
9
10
10
11
11
12
12
12
13
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
24
24
24
25
25
25
26
26
27
27
28
28
29
29
30
31
32
32
33
33
34
34
34
35
35
35
36
36
37
37
22
24
23
25
27
62
26
63
28
30
29
31
30
31
10
11
12
13
15
17
14
16
41
42
43
38
39
40
18
44
19
45
20
46
21
47
22
48
23
49
22
50
23
51
27
52
53
26
54
55
29
57
28
56
58
59
60
61
32
33
35
36
34
37
67
68
69
64
65
66
72
73
70
71
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
2
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
26
4
25
29
57
3
1
27
3
24
28
56
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
5.4641
5.4641
5.4641
5.4641
7.1962
3.732
8.9282
2
5.4641
5.4641
5.4641
6.4641
4.4641
6.3301
4.5981
4.5981
6.3301
6.3301
4.5981
4.5981
6.3301
5.4641
5.4641
6.3301
4.5981
4.5981
6.3301
7.1962
3.732
8.0622
2.866
8.0622
2.866
2
8.9282
7.1962
3.732
4.4641
3.8441
4.4641
6.4641
7.0841
6.4641
6.8671
4.0611
4.0611
6.8671
6.8671
4.0611
4.0611
6.8671
6.5422
6.9407
4.386
3.9875
5.594
4.5981
7.4082
7.8067
3.52
3.1215
5.4641
5.4641
9.2382
9.4651
8.6182
1.69
1.4631
2.31
3.732
4.269
7.1962
6.6592
4
-4
6
-6
7
-7
7
-7
0
-1
1
0
0
1.5
-1.5
1.5
-1.5
2.5
-2.5
2.5
-2.5
3
-3
4.5
-4.5
-5.5
5.5
6
-6
7.5
-7.5
8.5
-8.5
-9
9
9
-9
0.62
0
-0.62
-0.62
0
0.62
1.19
-1.19
1.19
-1.19
2.81
-2.81
2.81
-2.81
3.9174
4.6077
-3.9174
-4.6077
5.075
-6.35
5.4174
6.1077
-5.4174
-6.1077
6.62
-6.62
8.4631
9.31
9.5369
-8.4631
-9.31
-9.5369
-9.62
-8.69
9.62
8.69
8
8
8
8
8
8
8
8
8
8
8
8
3
3
10
10
11
11
14
15
16
17
18
19
20
21
26
27
15
17
14
16
18
19
20
21
22
23
22
23
57
56
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
698
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
16
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000E14A09802320E80000600880220D208000208002020000888010608C80D362284311A823820A5C0110BA88780C0F00FA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-hydroxy-3-[4-[1-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1-methyl-ethyl]phenoxy]propyl] 2-methylprop-2-enoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-methyl-2-propenoic acid [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methyl-1-oxoprop-2-enoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[3-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)-2-oxidanyl-propoxy]phenyl]propan-2-yl]phenoxy]-2-oxidanyl-propyl] 2-methylprop-2-enoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-methylacrylic acid [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-methacryloyloxy-propoxy)phenyl]-1-methyl-ethyl]phenoxy]propyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
AMFGWXWBFGVCKG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
512.241018
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C29H36O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
512.59134
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
512.241018
37
2
0
2
0
0
0
0
1
1