Mrv1652309032023532D
6 5 0 0 0 0 999 V2000
9998.3738 9998.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.0880 9998.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.8056 9998.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.6591 9998.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.9445 9998.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.3738 9997.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
4 5 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0000131
> <DATABASE_NAME>
hmdb
> <SMILES>
OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
> <INCHI_KEY>
PEDCQBHIVMGVHV-UHFFFAOYSA-N
> <FORMULA>
C3H8O3
> <MOLECULAR_WEIGHT>
92.0938
> <EXACT_MASS>
92.047344122
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
8.934349980067854
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
propane-1,2,3-triol
> <ALOGPS_LOGP>
-1.93
> <JCHEM_LOGP>
-1.8390140226666665
> <ALOGPS_LOGS>
1.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.167747933654137
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605499310321004
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9679773519640786
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
20.516099999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.17e+03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
glycerol
> <JCHEM_VEBER_RULE>
0
$$$$