Structure #1
  Mrv0541 02241206582D          

 14 14  0  0  0  0            999 V2000
   -0.8250   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000914

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=N)OCC(C=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)

> <INCHI_KEY>
XUCMSYZLYLONTH-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.333244675782055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.6087103116666666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.730028898319272

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.128721206456605

> <JCHEM_PKA_STRONGEST_BASIC>
4.665369402944366

> <JCHEM_POLAR_SURFACE_AREA>
70.38000000000001

> <JCHEM_REFRACTIVITY>
61.823100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal

> <JCHEM_VEBER_RULE>
0

$$$$
