Mrv1652310172219522D
10 10 0 0 1 0 999 V2000
-0.1467 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
3 9 1 0 0 0 0
9 10 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0057103
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1OC(O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5?/m1/s1
> <INCHI_KEY>
HMFHBZSHGGEWLO-IOVATXLUSA-N
> <FORMULA>
C5H10O5
> <MOLECULAR_WEIGHT>
150.13
> <EXACT_MASS>
150.052823422
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
13.571302172625767
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
> <ALOGPS_LOGP>
-2.65
> <JCHEM_LOGP>
-2.302204276
> <ALOGPS_LOGS>
0.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.899514700313038
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30569577774193
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811390578102284
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
29.96089999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.07e+03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
$$$$