Mrv1533006041517172D          
 
 16 16  0  0  1  0            999 V2000
    9.2383   -9.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5017  -10.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3272  -10.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5740   -9.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9011   -9.0955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2844   -9.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8173  -11.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460   -9.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8529   -9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623   -8.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2844   -8.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989   -7.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8239   -7.9266    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8239   -8.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6489   -7.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8239   -7.1016    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
  1  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004543

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=N[C@H](S\C1=C/COP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/b5-2-/t6-/m1/s1

> <INCHI_KEY>
PQMCQNOVNFNPFJ-HYIMLASBSA-N

> <FORMULA>
C7H10NO6PS

> <MOLECULAR_WEIGHT>
267.19

> <EXACT_MASS>
266.996645218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.502932564686915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5Z)-4-methyl-5-[2-(phosphonooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.31433164845944983

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.546402830396778

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6728032996394822

> <JCHEM_PKA_STRONGEST_BASIC>
0.314050036477303

> <JCHEM_POLAR_SURFACE_AREA>
116.42000000000002

> <JCHEM_REFRACTIVITY>
58.03210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5Z)-4-methyl-5-[2-(phosphonooxy)ethylidene]-2H-1,3-thiazole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23825

> <GENERIC_NAME>
2-[(2R,5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate

$$$$