6662
  -OEChem-05171813163D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.3297   -1.0048    1.2641 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.3039   -0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -0.1602    2.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.3974    1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -3.0020   -1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -0.9715   -0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    2.1878   -0.8449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    1.7265   -0.8775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.1938   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.2031    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    0.2781    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    1.5533   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -2.0092   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -0.9463    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    1.1807    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -0.7085    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -0.3056   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    1.8213    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    1.0781   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    2.2134    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -1.8284   -2.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -2.0240   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    1.7816    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -0.7207    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.4642    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -1.7229    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -0.8954   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    2.9003    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102    1.7117   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    3.2650   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.1809    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -1.8283   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -2.6635   -2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.9042   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847    1.1889   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    2.7300   -0.7930 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  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14033

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3

> <INCHI_KEY>
JFNWFXVFBDDWCX-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O4S

> <MOLECULAR_WEIGHT>
309.34

> <EXACT_MASS>
309.078327149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.23974289684212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)acetamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7192214183333339

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.098566052835444

> <JCHEM_PKA_STRONGEST_BASIC>
1.6134494619589568

> <JCHEM_POLAR_SURFACE_AREA>
106.5

> <JCHEM_REFRACTIVITY>
77.48450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfisoxazole acetyl

> <JCHEM_VEBER_RULE>
0

$$$$