Mrv0541 02241221452D          

  7  7  0  0  0  0            999 V2000
    0.0000    0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.5635    0.0000 C   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
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11451

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CO1.CC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O.C2H4O/c1-3-2-4-3;1-2-3-1/h3H,2H2,1H3;1-2H2

> <INCHI_KEY>
RVGRUAULSDPKGF-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.658064599523528e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
6.337249896908093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyloxirane; oxirane

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.36959951633333327

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.176651995436523

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
15.462299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11451

> <DRUG_GROUPS>
investigational; vet_approved

> <GENERIC_NAME>
Poloxalene

> <SYNONYMS>
Peg/ppg-24/34 triblock copolymer; Poloxalene

$$$$