Mrv0541 02241205002D          

 19 19  0  0  0  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0941

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O6S/c1-17-9(13)11-7-3-5-8(6-4-7)19(15,16)12-10(14)18-2/h3-6H,1-2H3,(H,11,13)(H,12,14)

> <INCHI_KEY>
ZTFLDKYLDUZSMN-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O6S

> <MOLECULAR_WEIGHT>
288.277

> <EXACT_MASS>
288.041606816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.753240278250438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{4-[(methoxycarbonyl)amino]benzenesulfonyl}carbamate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.0441775306666672

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.717629788209084

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9565244799741466

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4525630808237366

> <JCHEM_POLAR_SURFACE_AREA>
110.8

> <JCHEM_REFRACTIVITY>
65.89200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{4-[(methoxycarbonyl)amino]benzenesulfonyl}carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0941

> <NAME>
Carbasulam

> <CAS>
1773-37-1

> <SYNONYMS>
Acetylasulam; Caswell No. 573I

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Carbamate; Synthetic Compound

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