Mrv0541 06151315542D          

 18 19  0  0  0  0            999 V2000
    9.8958   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2716   -6.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662   -5.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071   -5.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4511   -6.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1222   -5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3083   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1156   -7.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834   -2.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7932   -3.5869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005   -8.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041   -4.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2114   -4.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4577   -4.3406    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
  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
 14 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3427

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(NO)C=C2)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)

> <INCHI_KEY>
MJAMPGKHIZXVFJ-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O4S

> <MOLECULAR_WEIGHT>
269.277

> <EXACT_MASS>
269.047026545

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.263037191144907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(hydroxyamino)-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.1277452613333332

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.01933973058098

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.065392102868645

> <JCHEM_PKA_STRONGEST_BASIC>
3.4078808900161452

> <JCHEM_POLAR_SURFACE_AREA>
104.46

> <JCHEM_REFRACTIVITY>
66.7826

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamethoxazole hydroxylamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3427

> <NAME>
Isobutane

> <CAS>
75-28-5

> <SYNONYMS>
(CH3)2CH-CH3; 1,1-Dimethylethane; 2-methyl-isobutane-Propane; 2-methyl-Propane; 2-Methylpropane; e943b; I-butane; Isobutane (NF); Methylpropane; R-600a; Tert-butane; Trimethylmethane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Vapour; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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