Mrv1652302241718322D          

 15 14  0  0  0  0            999 V2000
    0.7655   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -2.7402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002256

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NCC(CC(O)=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO2.ClH/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14;/h1-4,8H,5-6,12H2,(H,13,14);1H

> <INCHI_KEY>
WMNUVYYLMCMHLU-UHFFFAOYSA-N

> <FORMULA>
C10H13Cl2NO2

> <MOLECULAR_WEIGHT>
250.12

> <EXACT_MASS>
249.0323341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.12401620787196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-3-(4-chlorophenyl)butanoic acid hydrochloride

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.7824002601230235

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.88689479330878

> <JCHEM_PKA_STRONGEST_BASIC>
9.792014945506153

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
54.82920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baclofen hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002256

> <NAME>
Baclofen hydrochloride

> <DRUG_DRUGBANK_ID>
DB00181

> <DRUG_NAME>
Baclofen

> <CAS_NUMBER>
28311-31-1

> <UNII>
64OSE3996V

$$$$