65280
  -OEChem-02021818023D

 33 34  0     0  0  0  0  0  0999 V2000
    1.2544   -2.0960   -0.3708 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -3.4701    0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.8327   -1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    1.7119   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    2.0455   -1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -1.1615    0.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    0.3296    0.5663 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.5613   -0.9115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -1.3821   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -0.3112   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.8825    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -0.2411    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    0.2594   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -1.3119    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954    0.0375    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    0.7872    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.8356    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    3.0055    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    1.4001   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420    1.7155    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -1.5353    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    0.0967   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -2.7111    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    1.0854   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -1.7109    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    0.6031    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -0.0913    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.9974   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    3.9309    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0177    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999    0.8522    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647    2.5710   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724    1.9613    1.4924 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  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00017

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)

> <INCHI_KEY>
GXPIUNZCALHVBA-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O4S

> <MOLECULAR_WEIGHT>
295.314

> <EXACT_MASS>
295.062676609

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.731066537859792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.8571857199999998

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.883033278336942

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.878686960512378

> <JCHEM_PKA_STRONGEST_BASIC>
0.38175764128845313

> <JCHEM_POLAR_SURFACE_AREA>
101.30000000000001

> <JCHEM_REFRACTIVITY>
74.65839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylsulfamethoxazole

> <JCHEM_VEBER_RULE>
0

$$$$