Mrv1909 12031917102D          

 25 27  0  0  0  0            999 V2000
    0.3556    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -0.1764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    0.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -0.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    1.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.0041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -1.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -1.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14826

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=CC(C(=O)C2=C(C)C(C3=NOCC3)=C(C=C2)S(C)(=O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3

> <INCHI_KEY>
IYMLUHWAJFXAQP-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O5S

> <MOLECULAR_WEIGHT>
363.39

> <EXACT_MASS>
363.088891833

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.91062098292417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methanesulfonyl-2-methylbenzoyl]-1-methyl-1H-pyrazol-5-ol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.533344316

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.112326281868597

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6211722495956034

> <JCHEM_PKA_STRONGEST_BASIC>
1.784139830429068

> <JCHEM_POLAR_SURFACE_AREA>
110.85

> <JCHEM_REFRACTIVITY>
102.663

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topramezone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14826

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Topramezone

> <INTERNATIONAL_BRANDS>
Armezon; Impact

$$$$