Mrv0541 02231216432D          

 13 13  0  0  0  0            999 V2000
   -2.3232    2.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.9744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    1.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.6388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    1.9664    0.0000 N   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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00319

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=C(CCOP(O)(O)=O)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
OCYMERZCMYJQQO-UHFFFAOYSA-N

> <FORMULA>
C6H10NO4PS

> <MOLECULAR_WEIGHT>
223.187

> <EXACT_MASS>
223.006815015

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.249996361885728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.5138435736727225

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.694128920504482

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6125248307259508

> <JCHEM_PKA_STRONGEST_BASIC>
2.5753901399321957

> <JCHEM_POLAR_SURFACE_AREA>
79.64999999999999

> <JCHEM_REFRACTIVITY>
48.1962

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00319

> <GENERIC_NAME>
4-Methyl-5-(2-phosphonooxyethyl)thiazole

> <SYNONYMS>
4-Methyl-5-(2-phosphoethyl)-thiazole; 4-Methyl-5-(2-phosphono-oxyethyl)-thiazole; 4-methyl-5-(2-phosphonooxyethyl)-thiazole; 4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE; PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER

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