Mrv0541 05311207062D
10 9 0 0 0 0 999 V2000
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
7 3 2 0 0 0 0
4 8 1 1 0 0 0
9 5 2 0 0 0 0
4 10 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001356
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](O)(CO)C(=O)C(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m1/s1
> <INCHI_KEY>
UYTRITJAZOPLCZ-SCSAIBSYSA-N
> <FORMULA>
C5H8O4
> <MOLECULAR_WEIGHT>
132.1146
> <EXACT_MASS>
132.042258744
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
11.943451539006304
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4,5-dihydroxypentane-2,3-dione
> <ALOGPS_LOGP>
-0.95
> <JCHEM_LOGP>
-0.899894294333333
> <ALOGPS_LOGS>
0.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.146731870345821
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.689678941729687
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0142122470959682
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
29.2806
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.72e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4,5-dihydroxypentane-2,3-dione
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20550
> <GENERIC_NAME>
4,5-Dihydroxy-2,3-pentanedione
$$$$