3CA
  Mrv0541 02241213102D          

 18 19  0  0  0  0            999 V2000
    1.7306    2.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    2.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    0.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    0.3687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -2.1063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07047

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

> <INCHI_KEY>
SKAFZYDMDHPPJM-UHFFFAOYSA-N

> <FORMULA>
C13H8Cl2O3

> <MOLECULAR_WEIGHT>
283.107

> <EXACT_MASS>
281.985049536

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999518465348632

> <JCHEM_AVERAGE_POLARIZABILITY>
26.48685773965235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',4'-dichloro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.832578117

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.808663616898807

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6964395366889273

> <JCHEM_PKA_STRONGEST_BASIC>
-6.300256586842574

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
70.04090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07047

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID

$$$$