Mrv1718007211808082D          

 14 14  0  0  0  0            999 V2000
    0.3695   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400   -0.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  9  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13297

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCNC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)/b7-6+

> <INCHI_KEY>
OSCTXCOERRNGLW-VOTSOKGWSA-N

> <FORMULA>
C11H13NO2

> <MOLECULAR_WEIGHT>
191.23

> <EXACT_MASS>
191.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.234120234744722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-(2-hydroxyethyl)-3-phenylprop-2-enamide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.8627176999999999

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.26858485710755

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.377441541684806

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43382499758275717

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
56.071100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idrocilamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Idrocilamide

> <SYNONYMS>
Idrocilamide; N-(2-hydroxyethyl)cinnamamide

> <INTERNATIONAL_BRANDS>
Srilane

$$$$