Mrv1909 12231920582D          

 20 22  0  0  0  0            999 V2000
    2.0636   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -0.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -1.5394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    1.3184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
  2  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 11 13  2  0  0  0  0
 15 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  3 16  1  0  0  0  0
  6 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11644

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C2N=C(OC2=C1)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)

> <INCHI_KEY>
TXEIIPDJKFWEEC-UHFFFAOYSA-N

> <FORMULA>
C14H7Cl2NO3

> <MOLECULAR_WEIGHT>
308.116

> <EXACT_MASS>
306.980298509

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999601256172643

> <JCHEM_AVERAGE_POLARIZABILITY>
29.741500360706745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.210307916666666

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6008683518955453

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4045142852966522

> <JCHEM_POLAR_SURFACE_AREA>
63.330000000000005

> <JCHEM_REFRACTIVITY>
84.69049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darolutamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11644

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tafamidis

> <SYNONYMS>
Tafamidis; Tafamidisum

> <PRODUCTS>
Vyndamax; Vyndaqel

> <SALTS>
Tafamidis meglumine

$$$$