265
  Mrv0541 02231214332D          

 15 15  0  0  0  0            999 V2000
    4.5080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00265

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(C(=O)C=CC)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3

> <INCHI_KEY>
DNTGGZPQPQTDQF-UHFFFAOYSA-N

> <FORMULA>
C13H17NO

> <MOLECULAR_WEIGHT>
203.2802

> <EXACT_MASS>
203.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.5042709146503836e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
23.071571240126218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-N-(2-methylphenyl)but-2-enamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.088179597666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6013186796123011

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
64.1479

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00265

> <SECONDARY_ACCESSION_NUMBERS>
APRD00211

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Crotamiton

> <SYNONYMS>
Crotamiton

> <PRODUCTS>
Crotan; Eurax; Eurax Cream 10%

> <INTERNATIONAL_BRANDS>
Crotamitex; Euracin

$$$$