Mrv1572004191602292D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008811

> <DATABASE_NAME>
chemdb

> <SMILES>
O1C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H

> <INCHI_KEY>
CTAPFRYPJLPFDF-UHFFFAOYSA-N

> <FORMULA>
C3H3NO

> <MOLECULAR_WEIGHT>
69.063

> <EXACT_MASS>
69.021463721

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.01938735095618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-oxazole

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.3377912156666666

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38397300157639236

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
17.5

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoxazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
Alkyl phosphonate, mixed ammonium monoethanolamine salt

> <CAS>
174722

$$$$