Mrv0541 05031422032D          

 31 33  0  0  0  0            999 V2000
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21 12  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26  9  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 16  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02106

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(O)CC1=CC(Br)=C(OC2=CC(C(O)NCCC3=CC=CC=C3)=C(O)C=C2)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2

> <INCHI_KEY>
KIRQJXNQGZAKGR-UHFFFAOYSA-N

> <FORMULA>
C23H23Br2NO5

> <MOLECULAR_WEIGHT>
553.24

> <EXACT_MASS>
550.994298145

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9678664482662863

> <JCHEM_AVERAGE_POLARIZABILITY>
49.219676996056364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,5-dibromo-4-(4-hydroxy-3-{hydroxy[(2-phenylethyl)amino]methyl}phenoxy)phenyl]ethane-1,1-diol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.442996550479381

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.361355412361393

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.595732051292783

> <JCHEM_PKA_STRONGEST_BASIC>
8.540750963440203

> <JCHEM_POLAR_SURFACE_AREA>
102.18

> <JCHEM_REFRACTIVITY>
125.88199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02106

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid

$$$$