155774
1
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49
8
8
8
8
8
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7
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6
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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
2
2
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3
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23
11
12
17
44
18
19
13
24
49
9
10
13
13
15
40
14
16
41
12
25
26
11
27
28
31
32
29
30
15
33
34
35
36
17
37
38
18
39
42
43
20
21
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45
23
46
24
47
24
48
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
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
17
2
16
18
39
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
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20
21
22
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47
48
49
8.9282
2.866
2.866
5.4641
2.866
7.1962
6.3301
4.5981
8.0622
7.1962
8.0622
8.9282
6.3301
5.4641
5.4641
4.5981
3.732
3.732
2.866
2
3.732
2
3.732
2.866
7.6636
8.4607
6.9841
6.5856
9.1403
9.5388
8.4607
7.6636
5.6762
6.0747
5.252
4.8535
4.8101
5.2087
3.732
6.8671
4.0611
3.9441
4.3426
2.866
1.4631
4.269
1.4631
4.269
2.3291
5.655
0.155
-1.845
4.655
-5.845
4.655
3.155
1.155
4.155
5.655
6.155
4.655
4.155
1.655
2.655
0.155
-0.345
-1.345
-2.845
-3.345
-3.345
-4.345
-4.345
-4.845
3.68
3.68
6.2376
5.5473
4.0724
4.7627
6.63
6.63
1.0724
1.7627
3.2376
2.5473
-0.4276
0.2627
0.275
2.845
1.465
-1.9276
-1.2373
0.775
-3.035
-3.035
-4.655
-4.655
-6.155
3
8
8
8
8
8
8
17
19
19
20
21
22
23
2
20
21
22
23
24
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
358
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38000000000000000000000000000000000000003C4000000000000000010000001E00100800000814E19006310683C006008800204210000208002020000888800E08888F762286311A977820AED6139BB807C040000001000000000000000200000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-4-morpholinecarboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[[2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DXPOSRCHIDYWHW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
339.179421
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C16H25N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
339.3868
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
103
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
339.179421
24
1
0
1
0
0
0
0
1
4