Mrv0541 02241214482D          

  3  3  0  0  0  0            999 V2000
   -0.3714   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4725

> <DATABASE_NAME>
t3db

> <SMILES>
O1OO1

> <INCHI_IDENTIFIER>
InChI=1S/O3/c1-2-3-1

> <INCHI_KEY>
XQOAKYYZMDCSIA-UHFFFAOYSA-N

> <FORMULA>
O3

> <MOLECULAR_WEIGHT>
47.9982

> <EXACT_MASS>
47.984743866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.224116531712255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trioxirane

> <JCHEM_LOGP>
0.453308789

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.222878745280338

> <JCHEM_POLAR_SURFACE_AREA>
34.29

> <JCHEM_REFRACTIVITY>
4.0506

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cyclic ozone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4725

> <NAME>
Ozone

> <CAS>
10028-15-6

> <SYNONYMS>
Oxygen, mol (O3); OZON; Ozone heavy work; Ozone heavy, moderate, or light workloads (<2 hours); Ozone light work; Ozone moderate work; Ozone, 11CI; Ozono; Triatomic oxygen; Trioxid-2-en-2-ium-1-ide; Trioxygen; Trioxygene

> <TYPES>
Inorganic Compound; Food Toxin; Metabolite; Lachrymator; Industrial/Workplace Toxin; Natural Compound

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