Mrv0541 12281214342D
10 10 0 0 0 0 999 V2000
5.6100 -2.9150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8955 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8955 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6100 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6100 -0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0389 -1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0389 -2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6100 -3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
1 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 3 1 0 0 0 0
6 7 2 0 0 0 0
5 8 1 0 0 0 0
4 9 1 0 0 0 0
1 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250932
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C=CC(=O)C(O)=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
> <INCHI_KEY>
TZXKOCQBRNJULO-UHFFFAOYSA-N
> <FORMULA>
C7H9NO2
> <MOLECULAR_WEIGHT>
139.1519
> <EXACT_MASS>
139.063328537
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
14.050352771655298
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one
> <ALOGPS_LOGP>
-0.60
> <JCHEM_LOGP>
0.6120479499999999
> <ALOGPS_LOGS>
0.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818641989104988
> <JCHEM_PKA_STRONGEST_BASIC>
0.5184907947744267
> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006
> <JCHEM_REFRACTIVITY>
40.6976
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.73e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ferriprox
> <JCHEM_VEBER_RULE>
0
$$$$