Mrv1652306031608402D          

 19 19  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 11 14  1  6  0  0  0
 14 13  2  0  0  0  0
 15 12  2  0  0  0  0
 13 16  1  4  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM044896

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N=C(O)OC1=CC=CC=C1)(C(C)C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO4/c1-9(2)11(12(15)17-3)14-13(16)18-10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m0/s1

> <INCHI_KEY>
HVZNBHBPOHUKAF-NSHDSACASA-N

> <FORMULA>
C13H17NO4

> <MOLECULAR_WEIGHT>
251.282

> <EXACT_MASS>
251.115758031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.50054008855514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-phenoxymethanimidic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.370378277333333

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7159055682948408

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4827199095124604

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
65.62870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-phenoxymethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl N-(phenoxycarbonyl)-L-valinate

> <CAS>
153441-77-1

$$$$