114821
  -OEChem-10271711043D

 29 30  0     0  0  0  0  0  0999 V2000
    0.6468    2.3134   -0.1820 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    3.5128    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    2.4509   -1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -1.6222   -0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -2.3755   -0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    1.4746    0.6320 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -0.2726   -1.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522   -1.4211    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    1.2167   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    1.3093    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    0.2478   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.1162    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.5356    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    0.4331    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -0.6283   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -0.8773    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -1.9704    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -3.3718    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.6981    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    2.0509    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    0.1724   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    0.5141    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.3696   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -0.8303    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -3.5542    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -4.0396    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -3.6344    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -1.3539    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -3.1973   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00015

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$