Mrv0541 06201412312D          

 13 13  0  0  0  0            999 V2000
   -0.8079    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    0.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.9783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -0.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09011

> <DATABASE_NAME>
drugbank

> <SMILES>
ClCCC(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)

> <INCHI_KEY>
JPYQFYIEOUVJDU-UHFFFAOYSA-N

> <FORMULA>
C10H12ClNO

> <MOLECULAR_WEIGHT>
197.661

> <EXACT_MASS>
197.060741718

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.760100515142136e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
20.613572520177982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-3-chloropropanamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.692217401333333

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.027144702108647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1979093924627353

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
53.427800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beclamide

> <SYNONYMS>
Beclamida; Beclamide; Beclamidum; Benzchlorpropamide; Benzylamide

> <INTERNATIONAL_BRANDS>
Hibicon; Nydrane; Posedrine; Seclar

$$$$