Mrv1652306031606522D          

 23 23  0  0  0  0            999 V2000
    3.8424    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043401

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(C)N(C(=O)CC(O)=O)C1=C(C)C=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO7/c1-8-5-4-6-10(14(20)21)13(8)16(9(2)15(22)23-3)11(17)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)(H,20,21)

> <INCHI_KEY>
LOLLBQOBGKUVRA-UHFFFAOYSA-N

> <FORMULA>
C15H17NO7

> <MOLECULAR_WEIGHT>
323.301

> <EXACT_MASS>
323.100501891

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.325998489529855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-carboxy-N-(1-methoxy-1-oxopropan-2-yl)acetamido]-3-methylbenzoic acid

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.3308966019999993

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1638359716688615

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2786137175334207

> <JCHEM_PKA_STRONGEST_BASIC>
-6.76316979415546

> <JCHEM_POLAR_SURFACE_AREA>
121.21000000000002

> <JCHEM_REFRACTIVITY>
78.026

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-carboxy-N-(1-methoxy-1-oxopropan-2-yl)acetamido]-3-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
metabolite F8 of Benalaxyl-M

$$$$