Mrv1533006041517542D          
 
 14 13  0  0  0  0            999 V2000
   14.0686  -23.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7831  -23.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4975  -23.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2120  -23.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9265  -23.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6409  -23.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3554  -23.0638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4975  -22.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2120  -24.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0723  -23.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433  -23.0638    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433  -22.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181  -23.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433  -23.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041906

> <DATABASE_NAME>
chemdb

> <SMILES>
CSCCC(=O)C(\O)=C\OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-

> <INCHI_KEY>
YIEMFVNCENFBSD-XQRVVYSFSA-N

> <FORMULA>
C6H11O6PS

> <MOLECULAR_WEIGHT>
242.18

> <EXACT_MASS>
242.001396246

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.49079013638997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
0.15778081366666724

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.40082136178022

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3641115734153981

> <JCHEM_PKA_STRONGEST_BASIC>
-4.556270321103455

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
52.7417

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate

$$$$