Mrv1718002021818022D          

 20 21  0  0  0  0            999 V2000
    0.4369   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.7177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -3.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -2.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  5  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00017

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET00017

> <NAME>
N-acetylsulfamethoxazole

> <CAS_NUMBER>
21312-10-7

> <UNII>
3I1988834Q

$$$$