Mrv1652305221920532D
10 9 0 0 0 0 999 V2000
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 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
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 4 0 0 0
2 4 1 4 0 0 0
5 3 2 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 4 2 0 0 0 0
9 6 2 0 0 0 0
10 6 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022532
> <DATABASE_NAME>
foodb
> <SMILES>
NC(=CC=CC=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)
> <INCHI_KEY>
QCGTZPZKJPTAEP-UHFFFAOYSA-N
> <FORMULA>
C6H7NO3
> <MOLECULAR_WEIGHT>
141.1247
> <EXACT_MASS>
141.042593095
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
13.13655408375367
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-6-oxohexa-2,4-dienoic acid
> <ALOGPS_LOGP>
-0.14
> <JCHEM_LOGP>
-3.074032307631351
> <ALOGPS_LOGS>
-1.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.759990591792232
> <JCHEM_PKA_STRONGEST_BASIC>
7.719389495707983
> <JCHEM_POLAR_SURFACE_AREA>
80.39
> <JCHEM_REFRACTIVITY>
37.6251
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.90e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminomuconic semialdehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022532
> <GENERIC_NAME>
2-Aminomuconic acid semialdehyde
$$$$