DMC
  Mrv0541 02241213342D          

 18 18  0  0  0  0            999 V2000
    2.6147    2.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -0.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.6291    0.0000 O   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
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07668

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C1=CC(O)=C(\C=C(/C)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+

> <INCHI_KEY>
JAEWDFYDSACHDN-CSKARUKUSA-N

> <FORMULA>
C14H19NO3

> <MOLECULAR_WEIGHT>
249.3056

> <EXACT_MASS>
249.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9963496083838187

> <JCHEM_AVERAGE_POLARIZABILITY>
27.910536336369184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
1.9000443973370948

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.471674995534643

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6572485406795643

> <JCHEM_PKA_STRONGEST_BASIC>
4.8198434527018446

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
73.32370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07668

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-Methyl-2-hydroxy-4-diethylaminocinnamic acid

> <SYNONYMS>
3-(4-diethylamino-2-hydroxy-phenyl)-2-methyl-propionic acid; alpha-MHDAC

$$$$