Mrv0541 02231215212D          
 
 22 23  0  0  0  0            999 V2000
   15.8430  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8224  -11.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1295   -9.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5668   -9.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5291  -11.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4194  -10.2159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2734  -10.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2941  -11.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5497  -12.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7025   -9.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9595  -11.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2151  -12.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7847  -12.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7025   -8.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2755   -9.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2755   -8.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924   -7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -8.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2789   -7.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7059   -7.3344    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  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  7  8  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01250

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+

> <INCHI_KEY>
QQBDLJCYGRGAKP-FOCLMDBBSA-N

> <FORMULA>
C14H10N2O6

> <MOLECULAR_WEIGHT>
302.239

> <EXACT_MASS>
302.053886062

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999035730011476

> <JCHEM_AVERAGE_POLARIZABILITY>
28.607371805347405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-2-(3-carboxy-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.387174662

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5288063030267267

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9269525110778583

> <JCHEM_PKA_STRONGEST_BASIC>
-0.018819133985750275

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
78.85119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01250

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Olsalazine

> <SYNONYMS>
Olsalazine

> <PRODUCTS>
Dipentum

> <SALTS>
Olsalazine sodium

$$$$