4817
  Mrv0541 02231217562D          

 22 22  0  0  1  0            999 V2000
    5.0479    6.3447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    7.7658    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4532    3.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    7.0121    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7154    5.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    6.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    3.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    4.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    4.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    4.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    5.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  3 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  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
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  2   2   1   4  -1
M  END
> <DATABASE_ID>
DB04817

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O4S.Na/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);/q;+1/p-1

> <INCHI_KEY>
InChIKey=DJGAAPFSPWAYTJ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.11000736370128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
333.07592138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N3NaO4S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-0.8157938787712267

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
333.339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.312089573407697

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.230234761386888

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44283183922643354

> <JCHEM_POLAR_SURFACE_AREA>
83.98999999999998

> <JCHEM_REFRACTIVITY>
78.91950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)(methyl)amino]methanesulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04817

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Metamizole

> <SYNONYMS>
Dipyrone

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

> <SALTS>
Metamizole sodium

$$$$