Mrv1652306031606362D          

 13 13  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  2  9  1  4  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043097

> <DATABASE_NAME>
chemdb

> <SMILES>
OC=NC1=NC(=CS1)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O4S/c9-2-7-6-8-3(1-13-6)4(10)5(11)12/h1-2H,(H,11,12)(H,7,8,9)

> <INCHI_KEY>
JPJMIBGVCGNFQD-UHFFFAOYSA-N

> <FORMULA>
C6H4N2O4S

> <MOLECULAR_WEIGHT>
200.17

> <EXACT_MASS>
199.989177791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.96901073689664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(hydroxymethylidene)amino]-1,3-thiazol-4-yl}-2-oxoacetic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
1.1358489203333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.5019492414823987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1629503910557046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3167593244249383

> <JCHEM_POLAR_SURFACE_AREA>
99.85

> <JCHEM_REFRACTIVITY>
43.693

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(hydroxymethylidene)amino]-1,3-thiazol-4-yl}(oxo)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Thiazoleacetic acid, 2-(formylamino)-a-oxo-

> <CAS>
64987-06-0

$$$$