Mrv1652306031607162D          

 20 21  0  0  0  0            999 V2000
    4.1801    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -4.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -3.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -2.8904    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
    5.8980   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -4.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -5.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -1.2968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -1.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -2.0505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043796

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)N(C1=NOC(C)=C1)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15(9(2)16)20(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3

> <INCHI_KEY>
WOTJLXVSBKKTTH-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O4S

> <MOLECULAR_WEIGHT>
295.31

> <EXACT_MASS>
295.062677085

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.40299823001181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.7791577043333331

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.65714351250771

> <JCHEM_PKA_STRONGEST_BASIC>
1.851994693290389

> <JCHEM_POLAR_SURFACE_AREA>
106.49999999999999

> <JCHEM_REFRACTIVITY>
74.06169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobenzenesulfonyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-1-Acetylsulfamethoxazol

> <CAS>
18607-98-2

$$$$