54737277
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
8
8
8
8
8
8
8
8
7
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
2
2
3
3
4
4
5
5
6
6
7
7
8
9
9
9
10
10
10
10
11
11
11
12
12
12
13
13
14
14
15
15
15
16
16
16
17
17
18
18
18
19
19
20
20
21
21
22
22
23
23
24
24
25
25
26
26
27
28
28
29
29
31
31
31
32
32
33
34
34
35
17
53
30
64
31
36
32
68
33
69
34
70
35
71
36
13
14
15
11
12
16
37
13
38
41
14
39
40
42
43
44
45
17
18
46
19
47
48
20
49
50
51
52
21
22
23
24
25
54
26
55
28
56
29
57
27
58
27
59
60
30
61
30
62
32
33
63
34
65
35
66
67
36
1
1
1
1
1
1
1
1
1
1
1
1
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
1
2
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
15
9
17
18
46
3
1
17
1
15
20
49
3
1
31
3
32
33
63
3
1
32
4
34
31
65
2
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
0.5369
1.403
10.4338
8.7588
7.8648
10.4908
8.537
10.7126
2.269
2.269
1.403
3.135
1.403
3.135
2.269
2.269
1.403
3.135
3.135
1.403
3.135
4.001
0.5369
2.269
4.001
4.8671
4.8671
0.5369
2.269
1.403
9.6248
9.6248
8.8158
10.4908
9.1248
10.1248
1.732
1.1909
3.7456
3.3471
0.7924
0.7924
1.1909
3.3471
3.7456
2.8059
2.0569
1.6584
1.403
2.825
3.672
3.445
0
2.5981
4.001
0
2.8059
4.001
5.404
5.404
0
2.8059
10.1772
0.866
9.6248
10.7029
11.1014
8.7588
7.404
11.0278
8.7892
4.81
0.31
5.1793
7.2671
5.4884
8.2671
3.4193
3.4193
5.81
7.81
7.31
7.31
6.31
6.31
4.81
8.81
4.31
4.31
9.31
3.31
10.31
8.81
2.81
2.81
10.81
9.31
10.31
1.81
1.81
1.31
5.7671
6.7671
5.1793
7.2671
4.2283
4.2283
8.12
7.8926
7.2023
7.8926
7.2023
6.4177
5.7274
5.7274
6.4177
5.12
9.3926
8.7023
4.93
3.7731
4
4.8469
4.5
10.62
8.19
3.12
3.12
11.43
9
10.62
1.5
1.5
6.0486
0
7.3871
6.6845
7.3748
7.8871
5.0735
8.5771
2.8529
3
3
8
8
8
8
8
8
8
8
8
8
8
8
3
5
15
17
19
19
20
20
21
22
23
24
25
26
28
29
31
32
18
1
21
22
23
24
25
26
28
29
27
27
30
30
33
4
0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
585
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07A3C000000000000000000000000000001000000003C6080000000000000014000001E00000800000D3CE19806320E83000600880220D208020200002020000888004E08C80B362282B11386700025C0119BB907D0E0E40E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-(4-benzyl-1-piperidyl)-1-hydroxy-propyl]phenol;2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;4-[1-hydroxy-2-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)-2H-furan-5-one;4-[1-oxidanyl-2-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-(4-benzylpiperidino)-1-hydroxy-propyl]phenol;2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H27NO2.C6H8O6/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-10,16,18,21,23-24H,11-15H2,1H3;2,5,7-10H,1H2/t;2-,5?/m.0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VFXPZZYUOGUEKI-XHRAKXRYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
501.236267
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H35NO8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
501.5687
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3.C(C(C1C(=C(C(=O)O1)O)O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3.C([C@@H](C1C(=C(C(=O)O1)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
151
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
501.236267
36
4
1
3
0
0
0
0
2
16