Mrv0541 06151316022D          

 29 31  0  0  0  0            999 V2000
    7.7031   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -5.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -5.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089   -5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -6.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294   -5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -7.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   -2.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005   -3.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186   -4.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113   -4.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650   -4.3407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7565   -2.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0619   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4276   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8824   -3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5703   -4.9218    0.0000 O   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
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 16  7  1  0  0  0  0
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 17 15  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021963

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=NO1)N(C1OC(C(O)C(O)C1O)C(O)=O)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)

> <INCHI_KEY>
BLFOMTRQSZIMKK-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O9S

> <MOLECULAR_WEIGHT>
429.402

> <EXACT_MASS>
429.084199911

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.645329686049976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.3049074170534518

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447256165330689

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.320947190145928

> <JCHEM_PKA_STRONGEST_BASIC>
1.948412394562271

> <JCHEM_POLAR_SURFACE_AREA>
196.64999999999998

> <JCHEM_REFRACTIVITY>
96.922

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sulfamethoxazole N1-glucuronide

$$$$