Mrv1652306031606532D          

 22 23  0  0  0  0            999 V2000
    2.1434   -0.4125    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
    3.7511    3.4670    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
    4.1636    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    2.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    1.9049    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  2  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043422

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(N(CN2C=CC=N2)C(=O)C(O)=O)C(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
DFJUHFNLKWOTIZ-UHFFFAOYSA-N

> <FORMULA>
C14H13N3O5

> <MOLECULAR_WEIGHT>
303.274

> <EXACT_MASS>
303.085520531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.778533938269636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-carboxy-N-[(1H-pyrazol-1-yl)methyl]formamido}-3-methylbenzoic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.8185531108442772

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.55493847171498

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0025698022055236

> <JCHEM_PKA_STRONGEST_BASIC>
2.5835420519770813

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
85.9311

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-carboxy-N-(pyrazol-1-ylmethyl)formamido]-3-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
metabolite BH 479-12 of Metazachlor

$$$$