Mrv1652303202019012D
10 10 0 0 1 0 999 V2000
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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 1 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
2 9 1 0 0 0 0
9 10 1 6 0 0 0
M END
> <DATABASE_ID>
CDB000140
> <DATABASE_NAME>
CDB
> <SMILES>
O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1
> <INCHI_KEY>
SRBFZHDQGSBBOR-TXICZTDVSA-N
> <FORMULA>
C5H10O5
> <MOLECULAR_WEIGHT>
150.1299
> <EXACT_MASS>
150.05282343
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
13.386860891414745
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5R)-oxane-2,3,4,5-tetrol
> <ALOGPS_LOGP>
-2.57
> <JCHEM_LOGP>
-2.302204276
> <ALOGPS_LOGS>
0.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.786263151759016
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.310624247742409
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265718350182684
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
29.9609
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.22e+03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
β-D-ribopyranose
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000140
> <GENERIC_NAME>
Beta-D-Ribopyranose
$$$$