GB4
  Mrv0541 02241213402D          

 14 14  0  0  0  0            999 V2000
    1.8247    0.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    1.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -2.1359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -2.1359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07818

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)\C=C\C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+

> <INCHI_KEY>
LHTLDFWBUPYUDR-DUXPYHPUSA-N

> <FORMULA>
C9H7Cl2NO2

> <MOLECULAR_WEIGHT>
232.063

> <EXACT_MASS>
230.985383887

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002806219876074645

> <JCHEM_AVERAGE_POLARIZABILITY>
21.342660771254785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.5340512716666663

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.086259037717095

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.550670767392946

> <JCHEM_PKA_STRONGEST_BASIC>
-5.137241299206713

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
56.25630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07818

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE

$$$$