Mrv1652307082017052D          

  5  5  0  0  0  0            999 V2000
   -0.4519   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4203

> <DATABASE_NAME>
t3db

> <SMILES>
O1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H

> <INCHI_KEY>
YLQBMQCUIZJEEH-UHFFFAOYSA-N

> <FORMULA>
C4H4O

> <MOLECULAR_WEIGHT>
68.074

> <EXACT_MASS>
68.02621475

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.681379342285891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1134913363333334

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8661819290097568

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
18.5714

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4203

> <NAME>
Furan

> <CAS>
110-00-9

> <SYNONYMS>
1,4-Epoxy-1,3-butadiene; Divinylene oxide; Furane; Furfuran; Oxacyclopentadiene; Oxole; Tetrole

> <TYPES>
Organic Compound; Solvent; Metabolite; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

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