Mrv1652306031606212D          

 18 19  0  0  0  0            999 V2000
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999   -2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977   -2.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    0.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932   -0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    1.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -0.1418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 16  1  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 13 18  1  4  0  0  0
 18 14  2  0  0  0  0
 18 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042878

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=NSNC1=NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)

> <INCHI_KEY>
IZOYMGQQVNAMHS-UHFFFAOYSA-N

> <FORMULA>
C9H10N4O3S2

> <MOLECULAR_WEIGHT>
286.32

> <EXACT_MASS>
286.019432546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.19571571384225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(4-methoxy-2,3-dihydro-1,2,5-thiadiazol-3-ylidene)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.5418376786666668

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.07387435755016

> <JCHEM_PKA_STRONGEST_BASIC>
1.6674662316372233

> <JCHEM_POLAR_SURFACE_AREA>
106.14

> <JCHEM_REFRACTIVITY>
78.0

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-(4-methoxy-2H-1,2,5-thiadiazol-3-ylidene)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
sulfametrole

> <CAS>
32909-92-5

$$$$