Mrv0541 07091309072D          

 19 21  0  0  0  0            999 V2000
    6.0275   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -3.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -3.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.7286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00163

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC2OC2S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4S/c1-7(13(16)17)8-2-4-9(5-3-8)12(15)11-6-10-14(18-10)19-11/h2-7,10,14H,1H3,(H,16,17)

> <INCHI_KEY>
SDGBIPHZPNRUFG-UHFFFAOYSA-N

> <FORMULA>
C14H12O4S

> <MOLECULAR_WEIGHT>
276.308

> <EXACT_MASS>
276.045629562

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999452566451638

> <JCHEM_AVERAGE_POLARIZABILITY>
27.57890452037528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{6-oxa-2-thiabicyclo[3.1.0]hex-3-ene-3-carbonyl}phenyl)propanoic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.2533335303333337

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7385692214789996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.313427558431402

> <JCHEM_POLAR_SURFACE_AREA>
66.9

> <JCHEM_REFRACTIVITY>
72.64620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00163

> <NAME>
Thiophene-4,5-epoxide

$$$$