
  Mrv0541 10241208172D          

 13 13  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  3  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000942

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=C(CC(O)P(O)(O)=O)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10NO4PS/c1-4-5(13-3-7-4)2-6(8)12(9,10)11/h3,6,8H,2H2,1H3,(H2,9,10,11)

> <INCHI_KEY>
BAAGZOYOQNMHKY-UHFFFAOYSA-N

> <FORMULA>
C6H10NO4PS

> <MOLECULAR_WEIGHT>
223.187

> <EXACT_MASS>
223.006815015

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.20644744709611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-1.9574388248521146

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.856744745447845

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.262394174342103

> <JCHEM_PKA_STRONGEST_BASIC>
2.539243503726615

> <JCHEM_POLAR_SURFACE_AREA>
90.65

> <JCHEM_REFRACTIVITY>
47.3211

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
