Mrv1909 01232019212D          

 23 24  0  0  0  0            999 V2000
    2.8520   -1.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -1.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    0.0009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1378    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  1  1  0  0  0
 20 19  1  0  0  0  0
 19 21  1  0  0  0  0
 22  8  2  0  0  0  0
 23 22  1  0  0  0  0
  5 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12707

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1

> <INCHI_KEY>
LAMIXXKAWNLXOC-INIZCTEOSA-N

> <FORMULA>
C18H20N2O3

> <MOLECULAR_WEIGHT>
312.369

> <EXACT_MASS>
312.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.634139614238409e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.811632945528444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-4-[(2S)-3-methyl-2-phenylbutanamido]benzamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.1673286096666677

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.879419463150438

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.200053345365976

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2484501920095585

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
90.21000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-4-[(2S)-3-methyl-2-phenylbutanamido]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12707

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AR-42

> <SYNONYMS>
(S)-(+)-N-HYDROXY-4-(3-METHYL-2-PHENYL-BUTYRYLAMINO)-BENZAMIDE; (αS)-N-[4-[(Hydroxyamino)carbonyl]phenyl]-α-(1-methylethyl)benzeneacetamide; BENZENEACETAMIDE, N-(4-((HYDROXYAMINO)CARBONYL)PHENYL)-.ALPHA.-(1-METHYLETHYL)-, (.ALPHA.S)-; N-Hydroxy-4-(3-methyl-2-(S)phenyl-butyrylamino)benzamide; N-hydroxy-4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzamide

$$$$