Mrv2304 12142316422D          

 15 15  0  0  1  0            999 V2000
    0.8503    2.4752    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    1.2376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5787   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  2  1  1  0  0  0
  4  3  1  1  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04415

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](CC1=CC=CC=C1)[C@@H](O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1

> <INCHI_KEY>
YXWOYBQZWSLSMU-UWVGGRQHSA-N

> <FORMULA>
C10H14ClNO

> <MOLECULAR_WEIGHT>
199.677

> <EXACT_MASS>
199.076391782

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001233539056609

> <JCHEM_AVERAGE_POLARIZABILITY>
21.180930876932493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol

> <JCHEM_LOGP>
1.4815974289999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.769928263943147

> <JCHEM_PKA_STRONGEST_BASIC>
8.645127367062438

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
54.262400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04415

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02589

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-amino-1-chloro-4-phenyl-butanol-2-yl

> <SYNONYMS>
(2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol

$$$$