Mrv1718009041812422D          

 21 22  0  0  0  0            999 V2000
   -0.1767    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -0.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    2.1745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    2.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 13  1  0  0  0  0
  6  2  1  0  0  0  0
 13  1  1  0  0  0  0
  1  4  2  0  0  0  0
  4  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 10  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04817

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CS(O)(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)

> <INCHI_KEY>
LVWZTYCIRDMTEY-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O4S

> <MOLECULAR_WEIGHT>
311.36

> <EXACT_MASS>
311.093977213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.408910265642206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.8189573360234469

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.312089573407697

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4194135812767827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5361955480110309

> <JCHEM_POLAR_SURFACE_AREA>
81.16

> <JCHEM_REFRACTIVITY>
80.04120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metamizole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04817

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Metamizole

> <SYNONYMS>
Dipyrone; Metamizol

> <INTERNATIONAL_BRANDS>
Algocalmin; Algozone; Analgin; Dimethone; Dipirona; Neo-Melubrina; Novalgin; Optalgin; Protemp; Pyralgin

> <SALTS>
Metamizole magnesium; Metamizole sodium; Metamizole sodium monohydrate

$$$$