Untitled Document-2
Mrv0541 02231219422D
10 10 0 0 0 0 999 V2000
-0.9199 0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0062 0.0753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2525 -0.2603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2995 0.3528 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1130 1.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 -0.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9670 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0810 -1.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 -0.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 0.5022 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 1 1 0 0 0 0
4 6 1 4 0 0 0
4 7 1 0 0 0 0
3 8 1 1 0 0 0
2 9 1 6 0 0 0
7 10 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00432
> <DATABASE_NAME>
LMDB
> <SMILES>
OCC1(O)OC[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1
> <INCHI_KEY>
LQXVFWRQNMEDEE-OVEKKEMJSA-N
> <FORMULA>
C5H10O5
> <MOLECULAR_WEIGHT>
150.1299
> <EXACT_MASS>
150.05282343
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
13.459546280026789
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4R)-2-(hydroxymethyl)oxolane-2,3,4-triol
> <ALOGPS_LOGP>
-2.20
> <JCHEM_LOGP>
-2.1276643760000002
> <ALOGPS_LOGS>
0.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.844123223152558
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.292639879315793
> <JCHEM_PKA_STRONGEST_BASIC>
-3.450695969467499
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
30.398299999999992
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.31e+03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-2-(hydroxymethyl)oxolane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00432
> <GENERIC_NAME>
L-Ribulose
$$$$