526931
  Mrv2104 11162214492D          

  9 10  0  0  0  0            999 V2000
    3.6840   -0.2716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002522

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=C2SCCC2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3

> <INCHI_KEY>
WQOKVCDOEDFSAJ-UHFFFAOYSA-N

> <FORMULA>
C7H8OS

> <MOLECULAR_WEIGHT>
140.2

> <EXACT_MASS>
140.029586052

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9689797100634053e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
14.834572979456029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2H,3H-thieno[2,3-c]furan

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.8773803396666664

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.705758759069871

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
39.8388

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-2H,3H-thieno[2,3-c]furan

> <JCHEM_VEBER_RULE>
1

$$$$