Mrv1909 12231920592D          

 33 34  0  0  0  0            999 V2000
    1.6706    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    1.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -0.1084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    2.7494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -2.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -2.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3243   -1.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3901   -2.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1046   -1.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8190   -2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -1.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -3.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -3.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    2.9704    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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  1  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 25 31  1  6  0  0  0
 18 32  1  0  0  0  0
 18 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002673

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)C1=CC=C2N=C(OC2=C1)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H7Cl2NO3.C7H17NO5/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-6H,(H,18,19);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

> <INCHI_KEY>
DQJDBUPLRMRBAB-WZTVWXICSA-N

> <FORMULA>
C21H24Cl2N2O8

> <MOLECULAR_WEIGHT>
503.33

> <EXACT_MASS>
502.0909711

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999601256172643

> <JCHEM_AVERAGE_POLARIZABILITY>
29.74150036070661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 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>
1

> <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>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darolutamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002673

> <NAME>
Tafamidis meglumine

> <DRUG_DRUGBANK_ID>
DB11644

> <DRUG_NAME>
Tafamidis

> <CAS_NUMBER>
951395-08-7

> <UNII>
ZU7CF08A1A

$$$$