GB5
  Mrv0541 02241213402D          

 13 13  0  0  0  0            999 V2000
    2.2375    0.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    0.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -1.6281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -1.2156    0.0000 C   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 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07819

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+

> <INCHI_KEY>
YPYUWBDOEMPXSK-ZZXKWVIFSA-N

> <FORMULA>
C9H8ClNO2

> <MOLECULAR_WEIGHT>
197.618

> <EXACT_MASS>
197.024356212

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002774953770691553

> <JCHEM_AVERAGE_POLARIZABILITY>
19.225592375154633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.930006595333333

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.08711317359808

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.555550449209242

> <JCHEM_PKA_STRONGEST_BASIC>
-5.128836640143974

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
51.45150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07819

> <DRUG_GROUPS>
experimental

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

$$$$