Mrv1909 04102017512D          

 23 24  0  0  0  0            999 V2000
   -0.9482    1.1540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    1.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    3.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -2.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    1.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -2.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    3.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -3.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    2.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -2.4017    0.0000 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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  2  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01048

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C(C)=O)C1=CC=C(C=C1)S(=O)(=O)N([H])C1=NOC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O5S/c1-8(17)13-9-2-4-11(5-3-9)21(18,19)15-12-6-10(7-16)20-14-12/h2-6,16H,7H2,1H3,(H,13,17)(H,14,15)

> <INCHI_KEY>
YKWZTWOYFWCVKH-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O5S

> <MOLECULAR_WEIGHT>
311.314

> <EXACT_MASS>
311.057591231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.10495912615762402

> <JCHEM_AVERAGE_POLARIZABILITY>
30.439564639683795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.1897242466666666

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.129459348710265

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.851790739609739

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9285687937406498

> <JCHEM_POLAR_SURFACE_AREA>
121.53000000000002

> <JCHEM_REFRACTIVITY>
76.20210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01048

> <NAME>
N4-Acetyl-5-OH-sulfamethoxazole

$$$$