
  Mrv0541 10101211142D          

 17 17  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.0018    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4487    4.3038    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2737    2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  2  1  0  0  0  0
M  CHG  3  10  -1  11  -1  12  -1
M  END
> <DATABASE_ID>
M2MDB003443

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(COP([O-])([O-])=O)=C1\SC(N=C1C)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)/p-3/b5-2-

> <INCHI_KEY>
PQMCQNOVNFNPFJ-DJWKRKHSSA-K

> <FORMULA>
C7H7NO6PS

> <MOLECULAR_WEIGHT>
264.172

> <EXACT_MASS>
263.973169163

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.865223959652305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-4-methyl-5-[2-(phosphonatooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.31433164845944983

> <ALOGPS_LOGS>
-1.08

> <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>
124.91000000000001

> <JCHEM_REFRACTIVITY>
66.6258

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-4-methyl-5-[2-(phosphonatooxy)ethylidene]-2H-1,3-thiazole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
