Mrv1572004221605222D          

 23 24  0  0  0  0            999 V2000
    5.9051    2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    4.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2589    3.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3028    2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -0.7611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -0.0937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597    0.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019025

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(\C(\C)=C(/[H])C1=CC=CC=C1)=C1/SC(=S)N(CC(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8+

> <INCHI_KEY>
CHNUOJQWGUIOLD-SMTGYRLFSA-N

> <FORMULA>
C15H13NO3S2

> <MOLECULAR_WEIGHT>
319.39

> <EXACT_MASS>
319.033685631

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.325446634887314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.212064878333333

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6996162436256315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8422162924781014

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
89.7938

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epalrestat

> <CAS>
82159-09-9

$$$$