9581
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
17
8
7
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
2
2
3
3
3
4
4
4
5
5
6
6
7
7
7
8
8
9
9
10
10
10
11
11
12
12
13
29
5
22
4
10
19
5
7
14
6
15
8
9
16
17
18
11
20
12
21
23
24
25
13
26
13
27
28
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
4
3
7
5
14
2
1
5
2
6
4
15
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
5.672
0.5369
2.269
2.269
1.403
1.403
3.135
0.5369
2.269
3.135
0.5369
2.269
1.403
2.8059
1.403
2.825
3.672
3.445
1.732
0
2.8059
0.5369
3.445
3.672
2.825
0
2.8059
1.403
6.672
2.8285
4.12
5.12
4.12
3.62
2.62
3.62
2.12
2.12
5.62
1.12
1.12
0.62
4.43
4.24
3.0831
3.31
4.1569
5.43
2.43
2.43
4.74
5.0831
5.93
6.1569
0.81
0.81
0
2.8285
5
6
8
8
8
8
8
8
4
5
6
6
8
9
11
12
3
2
8
9
11
12
13
13
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
121
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0722000040000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806320082C002008002204200000200002000000888800808880A362280911184700024D00118980790C0A00E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S,2S)-2-(methylamino)-1-phenyl-propan-1-ol;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S,2S)-2-(methylamino)-1-phenyl-1-propanol;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S,2S)-2-(methylamino)-1-phenyl-propan-1-ol;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S,2S)-2-(methylamino)-1-phenyl-propan-1-ol;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BALXUFOVQVENIU-KXNXZCPBSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
201.092042
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C10H16ClNO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
201.69314
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C(C1=CC=CC=C1)O)NC.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@@H]([C@H](C1=CC=CC=C1)O)NC.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
32.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
201.092042
13
2
2
0
0
0
0
0
2
1