Mrv1718010271711042D          

 18 19  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
    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
    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
    3.8847   -5.7326    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
  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>
DBMET00015

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.263037191144917

> <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>
6.0653921087517935

> <JCHEM_PKA_STRONGEST_BASIC>
3.4078810395920445

> <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

> <DRUGBANK_ID>
DBMET00015

> <NAME>
Sulfamethoxazole N4-hydroxylamine

> <UNII>
S4YF7G89MZ

$$$$