Mrv1652305271900112D
11 11 0 0 1 0 999 V2000
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 O 0 0 0 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
-0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
2 5 1 6 0 0 0
3 6 1 6 0 0 0
7 4 1 0 0 0 0
8 1 1 0 0 0 0
8 4 1 0 0 0 0
2 9 1 1 0 0 0
3 10 1 1 0 0 0
11 4 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB007031
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@]1(O)COC([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3-,4?/m1/s1
> <INCHI_KEY>
FMAORJIQYMIRHF-HERZVMAMSA-N
> <FORMULA>
C4H8O4
> <MOLECULAR_WEIGHT>
120.1039
> <EXACT_MASS>
120.042258744
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
10.733662836452542
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R)-oxolane-2,3,4-triol
> <ALOGPS_LOGP>
-2.30
> <JCHEM_LOGP>
-1.671869334
> <ALOGPS_LOGS>
1.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.052554670413375
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.32050975209086
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5572951827239905
> <JCHEM_POLAR_SURFACE_AREA>
69.92
> <JCHEM_REFRACTIVITY>
23.998399999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.43e+03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
D-erythro-tetrose
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24914
> <GENERIC_NAME>
Erythrose
$$$$