Mrv1533006051517552D
10 9 0 0 1 0 999 V2000
8.7037 -8.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4182 -8.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1327 -8.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8472 -8.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5616 -8.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2761 -8.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9906 -8.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4182 -9.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1327 -7.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5616 -7.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 8 2 0 0 0 0
3 9 2 0 0 0 0
5 10 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0054162
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@@H](O)CC(=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1
> <INCHI_KEY>
UQIGQRSJIKIPKZ-VKHMYHEASA-N
> <FORMULA>
C5H8O5
> <MOLECULAR_WEIGHT>
148.114
> <EXACT_MASS>
148.037173358
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
12.905738953771145
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4,5-dihydroxy-2-oxopentanoic acid
> <ALOGPS_LOGP>
-1.62
> <JCHEM_LOGP>
-1.1446962983333338
> <ALOGPS_LOGS>
0.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.12213716943176
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9063050280407245
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9433681969036742
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
30.3538
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.05e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-dehydro-3-deoxy-D-pentonate
> <JCHEM_VEBER_RULE>
0
$$$$