Mrv1718009041812472D          

 23 22  0  0  0  0            999 V2000
   -1.3416   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -2.5832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -1.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    0.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -3.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -3.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5208    0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    3.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -0.0166    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3254   -2.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  8  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
  4  5  1  0  0  0  0
 21 20  2  0  0  0  0
M  CHG  2  13  -1  22   1
M  END
> <DATABASE_ID>
DBSALT002438

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O4S.Na.H2O/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);;1H2/q;+1;/p-1

> <INCHI_KEY>
UNZIDPIPYUMVPA-UHFFFAOYSA-M

> <FORMULA>
C13H18N3NaO5S

> <MOLECULAR_WEIGHT>
351.35

> <EXACT_MASS>
351.08648615

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999999959266713

> <JCHEM_AVERAGE_POLARIZABILITY>
30.661807695491166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.8221980336430282

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.312089573407697

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4169257548406418

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5171220294920209

> <JCHEM_POLAR_SURFACE_AREA>
83.99

> <JCHEM_REFRACTIVITY>
78.91950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002438

> <NAME>
Metamizole sodium monohydrate

> <DRUG_DRUGBANK_ID>
DB04817

> <DRUG_NAME>
Metamizole

> <CAS_NUMBER>
5907-38-0

> <UNII>
6429L0L52Y

$$$$