Mrv1718010131712352D          

 18 17  0  0  0  0            999 V2000
    0.8522    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -1.2365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -0.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.6981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  1  2  2  0  0  0  0
  9 18  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
 18 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 12 14  2  0  0  0  0
  4  7  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  1  8  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002575

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(N)C(=O)OC(C)(C)CC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2.ClH/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10;/h4-7,9H,8,15H2,1-3H3;1H

> <INCHI_KEY>
OPAKSOWFKIUFNP-UHFFFAOYSA-N

> <FORMULA>
C13H19Cl2NO2

> <MOLECULAR_WEIGHT>
292.2

> <EXACT_MASS>
291.0792843

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.04301574462874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate hydrochloride

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.8815134330000003

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.3387504704717115

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
68.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alaproclate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002575

> <NAME>
Alaproclate hydrochloride

> <DRUG_DRUGBANK_ID>
DB13233

> <DRUG_NAME>
Alaproclate

> <CAS_NUMBER>
60719-83-7

> <UNII>
NIH506S9US

$$$$