5329
  -OEChem-11051812353D

 28 29  0     0  0  0  0  0  0999 V2000
    0.2645   -2.2031   -0.0845 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    0.9657   -0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -3.2030    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -2.5245   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -1.7273    0.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -0.2265   -0.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    2.7532    0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -0.7477   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -0.5114    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.1788   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -0.5383    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.5778   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.6514    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.3415   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.3608    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.3051    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    2.5476    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -1.9185    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -1.2149    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    0.0078   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.8250    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    2.0525   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.3461    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    2.7346    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    3.4021    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    2.4929   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    2.9260    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    3.4259   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01015

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JLKIGFTWXXRPMT-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

> <INCHI_KEY>
JLKIGFTWXXRPMT-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O3S

> <MOLECULAR_WEIGHT>
253.278

> <EXACT_MASS>
253.052111923

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.986434546096792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.7905493986666665

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.160732177952278

> <JCHEM_PKA_STRONGEST_BASIC>
1.9717819962605514

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
64.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamethoxazole

> <JCHEM_VEBER_RULE>
0

$$$$