Mrv1652306031607152D          

 24 25  0  0  0  0            999 V2000
    3.9614   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    1.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    2.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    1.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    3.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733    3.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    3.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    0.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    1.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    0.5592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    1.5988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 22  3  1  0  0  0  0
 22 10  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  7  1  0  0  0  0
 13 24  1  4  0  0  0
 24 20  2  0  0  0  0
 24 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043776

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=NN(C(O)=NS(=O)(=O)C2=C(C)SC=C2C(O)=O)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N4O7S2/c1-5-7(6(4-23-5)8(16)17)24(20,21)13-9(18)15-11(19)14(2)10(12-15)22-3/h4H,1-3H3,(H,13,18)(H,16,17)

> <INCHI_KEY>
GLDAZAQRGCSFNP-UHFFFAOYSA-N

> <FORMULA>
C11H12N4O7S2

> <MOLECULAR_WEIGHT>
376.36

> <EXACT_MASS>
376.01474109

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38797253420041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[hydroxy(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methylidene]amino}sulfonyl)-5-methylthiophene-3-carboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
1.9546645843333337

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.146029452444193

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207917496596361

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5032059959667645

> <JCHEM_POLAR_SURFACE_AREA>
149.17

> <JCHEM_REFRACTIVITY>
81.25329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[hydroxy(3-methoxy-4-methyl-5-oxo-1,2,4-triazol-1-yl)methylidene]aminosulfonyl}-5-methylthiophene-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thiencarbazone

> <CAS>
936331-72-5

$$$$