Mrv0541 02241204322D          

 15 15  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9355    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   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
    0.7145   -2.8875    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
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0923

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)

> <INCHI_KEY>
VGPYEHKOIGNJKV-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O4S

> <MOLECULAR_WEIGHT>
230.241

> <EXACT_MASS>
230.036127508

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.664184296575485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(4-aminobenzenesulfonyl)carbamate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.08375919917277991

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.026856756369275

> <JCHEM_PKA_STRONGEST_BASIC>
2.0172938614072167

> <JCHEM_POLAR_SURFACE_AREA>
98.49

> <JCHEM_REFRACTIVITY>
54.105800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asulam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0923

> <NAME>
Asulam

> <CAS>
3337-71-1

> <SYNONYMS>
4-Amino-benzolsulfonyl-methylcarbamat; Asilan; Asulfox f; Asulox; Asulox 40; Asulox f; Carbamic acid, ((4-aminophenyl)sulfonyl)-, methyl ester; Carbamic acid, 4-aminobenzenesulfonyl-, methyl ester; Carbamic acid, sulfanilyl-, methyl ester; Carbamic acid, [(4-aminophenyl)sulfonyl]-, methyl ester; Caswell No. 062A; Jonnix; Methyl ((4-aminophenyl)sulfonyl)carbamate; Methyl 4-aminophenylsulphonyl carbamate; Methyl 4-aminophenylsulphonylcarbamate; Methyl N-(4-aminobenzenesulfonyl)carbamate; Methyl N-(4-aminophenyl)sulfonylcarbamate; Methyl N-(4-aminophenylsulfonyl)carbamate; Methyl p-aminobenzenesulfonylcarbamate; Methyl sulfanilyl carbamate; Methyl sulfanilylcarbamate; Methyl sulphanilylcarbamate; Methyl [(4-aminophenyl)sulfonyl]carbamate; N-1-Methoxycarbonylsulfanilamide; N1-Methoxycarbonylsulfanilamide; Plakin; sodium [(4-aminophenyl)sulfonyl](methoxycarbonyl)azanide

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

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