Mrv1718009041812012D          
 
 28 30  0  0  0  0            999 V2000
   17.7326   -9.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4412   -8.8604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7326  -10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0204   -8.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1571   -9.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7290   -8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1790   -8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0204  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -9.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8693   -8.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118  -10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8620   -8.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5815   -9.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5959  -10.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5742   -7.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2937   -8.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7705  -10.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2901   -8.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9633  -10.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9633  -11.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1562  -10.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1562  -11.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3452  -10.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490  -11.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1562  -12.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5381  -11.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9670  -13.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490  -13.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
  9 11  2  0  0  0  0
 16 18  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00795

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

> <INCHI_KEY>
NCEXYHBECQHGNR-QZQOTICOSA-N

> <FORMULA>
C18H14N4O5S

> <MOLECULAR_WEIGHT>
398.393

> <EXACT_MASS>
398.068490268

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68593713385934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
4.247607462666666

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.745274515265602

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2284125536045685

> <JCHEM_PKA_STRONGEST_BASIC>
0.5471118099781096

> <JCHEM_POLAR_SURFACE_AREA>
141.31

> <JCHEM_REFRACTIVITY>
104.60289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfasalazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00795

> <SECONDARY_ACCESSION_NUMBERS>
APRD00152; DB08518

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfasalazine

> <SYNONYMS>
2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid; 2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid; 4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzene; 5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid; 5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid; 5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid; Azopyrin; Salazosulfapiridina; Salazosulfapyridine; Salazosulfapyridinum; Salicylazosulfapyridine; Sulfasalazin; Sulfasalazina; Sulfasalazine; Sulfasalazinum

> <PRODUCTS>
Apo Sulfasalazine Tab 500mg; Azulfidine; Azulfidine EN-tabs; Orb-sulfasalazine EC; PMS-sulfasalazine 500mg/tab USP; PMS-sulfasalazine-E.C. Tab 500mg; Ratio-sulfasalazine En; Ratio-sulfasalazine Tab 500mg; S.A.S. Enteric 500mg; Salazopyrin En-tabs 500 mg; Salazopyrin Enema 3.0gm/100ml; Salazopyrin Enema 3gm/100ml; Salazopyrin Tab 500mg; Sas Enema 3gm/100ml; Sas Tab 500mg; Sulfasalazine; Sulfasalazine Delayed-Release; Sulfasalazine EC

> <INTERNATIONAL_BRANDS>
Asasurfan; Azulfdidina; Azulfin; Bomecon; Colo-Pleon; Disalazin; Eminapyrin; Flogostop; Iwata; Lanofen; Lazafin; Pleon; Pyralin EN; Reumazin; Saaz; Saaz-DS; Salasopyrine; Salazar; Salazidin; Salazine; Salazopirina; Salazoprin; Salazopyrin; Salazopyrin EN; Salazopyrin EN-Tabs; Sulcolon; Sulfacol; Weiliufen; Zopyrin

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