P2C
  Mrv0541 02231217532D          

 21 22  0  0  0  0            999 V2000
    0.1779    2.5801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    2.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    2.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    0.1051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    0.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -1.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04756

> <DATABASE_NAME>
drugbank

> <SMILES>
OOOC1=C(Cl)C=C(NC2=CC=CC=C2C(O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)

> <INCHI_KEY>
SNAMTVTZDPUVRA-UHFFFAOYSA-N

> <FORMULA>
C13H9Cl2NO5

> <MOLECULAR_WEIGHT>
330.12

> <EXACT_MASS>
328.985777817

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994214514112238

> <JCHEM_AVERAGE_POLARIZABILITY>
29.520254956377535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3,5-dichloro-4-(hydroxyperoxy)phenyl]amino}benzoic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.345417723

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.785142651735415

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.87103434788249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.241753159229405

> <JCHEM_POLAR_SURFACE_AREA>
88.02

> <JCHEM_REFRACTIVITY>
76.09129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(3,5-Dichloro-4-trioxidanylphenyl)amino]benzoic acid

$$$$