Mrv1909 02282022522D          

  8  7  0  0  0  0            999 V2000
   -0.3572   -0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04481

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

> <INCHI_KEY>
UNXHWFMMPAWVPI-ZXZARUISSA-N

> <FORMULA>
C4H10O4

> <MOLECULAR_WEIGHT>
122.1198

> <EXACT_MASS>
122.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.580066689926077e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
11.623273435855882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-butane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.4693489646666666

> <ALOGPS_LOGS>
0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.285181811808233

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.044993073077713

> <JCHEM_PKA_STRONGEST_BASIC>
-2.973906601202132

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
26.478599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04481

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02232

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Erythritol

> <SYNONYMS>
(2R,3S)-butane-1,2,3,4-tetrol; Erythrit; Erythrite; Erythritol; Erythro-tetritol; Erythrol; L-erythritol; Mesoerythritol; Phycite; Phycitol

$$$$