Mrv1652302102019012D          

 15 15  0  0  0  0            999 V2000
 9999.623010000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3373 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7673 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.481310000.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7673 9999.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410001.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623010001.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193410001.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.907910000.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193510000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.478910000.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4789 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1934 9998.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9079 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022348

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)

> <INCHI_KEY>
CAOVWYZQMPNAFJ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO4

> <MOLECULAR_WEIGHT>
207.1828

> <EXACT_MASS>
207.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.32241758340649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminophenyl)-2,4-dioxobutanoic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.9954513136686617

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.780542359456446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9621909659133543

> <JCHEM_PKA_STRONGEST_BASIC>
3.335078673400071

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
52.8513

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminophenyl)-2,4-dioxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022348

> <GENERIC_NAME>
4-(2-Aminophenyl)-2,4-dioxobutanoic acid

$$$$