Mrv0541 02231219522D          

 16 16  0  0  0  0            999 V2000
    9.8162   -3.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5321   -3.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   -4.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2452   -2.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6741   -2.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1031   -2.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597   -3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   -3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2452   -3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6741   -3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8176   -3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1031   -3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3887   -3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8176   -4.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3887   -4.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1031   -4.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023305

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)

> <INCHI_KEY>
YCJNYHCCOXVYAF-UHFFFAOYSA-N

> <FORMULA>
C10H9NO5

> <MOLECULAR_WEIGHT>
223.1822

> <EXACT_MASS>
223.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.133526900398593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.439760477649314

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.353512242148387

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9021921702861864

> <JCHEM_PKA_STRONGEST_BASIC>
3.344208166486626

> <JCHEM_POLAR_SURFACE_AREA>
117.68999999999998

> <JCHEM_REFRACTIVITY>
54.832200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023305

> <GENERIC_NAME>
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

$$$$