Mrv1652306031608272D          

 21 21  0  0  0  0            999 V2000
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13  1  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 16 10  1  4  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044662

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)N(O)CCCCCN=C(O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O4/c1-13(18)17(20)11-7-3-6-10-16-15(19)21-12-14-8-4-2-5-9-14/h2,4-5,8-9,20H,3,6-7,10-12H2,1H3,(H,16,19)

> <INCHI_KEY>
DXFYIBHRRGRJGM-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O4

> <MOLECULAR_WEIGHT>
294.351

> <EXACT_MASS>
294.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.533705468439884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-{[(benzyloxy)(hydroxy)methylidene]amino}pentyl)-N-hydroxyacetamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.9787189290717186

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.41266215753468

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.27231862953342

> <JCHEM_PKA_STRONGEST_BASIC>
2.7138608304918406

> <JCHEM_POLAR_SURFACE_AREA>
82.36000000000001

> <JCHEM_REFRACTIVITY>
79.6586

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{[(benzyloxy)(hydroxy)methylidene]amino}pentyl)-N-hydroxyacetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
benzyl {5-[N-acetyl(hydroxy)amino]pentyl}carbamate

> <CAS>
92700-68-0

$$$$