Mrv0541 04191212162D          

 26 27  0  0  0  0            999 V2000
    7.2023  -23.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877  -23.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2036  -20.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457  -23.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457  -22.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023  -24.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0615  -20.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167  -23.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4891  -21.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3471  -21.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877  -22.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2036  -19.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312  -23.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7760  -21.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181  -21.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167  -24.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4891  -21.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747  -20.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0602  -21.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732  -23.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6325  -20.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0615  -19.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312  -24.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0602  -21.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747  -22.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877  -24.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  8  1  2  0  0  0  0
  9 17  2  0  0  0  0
 10 21  1  0  0  0  0
 11  2  2  0  0  0  0
 12  3  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16  6  2  0  0  0  0
 17 25  1  0  0  0  0
 18 24  2  0  0  0  0
 19  5  1  0  0  0  0
 20  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22  7  2  0  0  0  0
 23 13  2  0  0  0  0
 24 19  1  0  0  0  0
 25 19  2  0  0  0  0
 26  6  1  0  0  0  0
 16 23  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01014

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+

> <INCHI_KEY>
IPOKCKJONYRRHP-FMQUCBEESA-N

> <FORMULA>
C17H15N3O6

> <MOLECULAR_WEIGHT>
357.3175

> <EXACT_MASS>
357.096085227

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9993969866660406

> <JCHEM_AVERAGE_POLARIZABILITY>
35.984866766261334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl]-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.172469480333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7323058830440647

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0649249113987764

> <JCHEM_PKA_STRONGEST_BASIC>
-0.033396161428983606

> <JCHEM_POLAR_SURFACE_AREA>
148.65

> <JCHEM_REFRACTIVITY>
94.37320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01014

> <SECONDARY_ACCESSION_NUMBERS>
APRD00141

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Balsalazide

> <SYNONYMS>
(E)-5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid; (E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid; 3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid; 5-[4-(2-carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid; Balsalazida; Balsalazide; Balsalazidum

> <PRODUCTS>
Balsalazide Disodium; Colazal; Giazo

> <INTERNATIONAL_BRANDS>
Colazide

> <SALTS>
Balsalazide disodium

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