Mrv1652310211603482D          

 30 32  0  0  0  0            999 V2000
    2.9646   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -5.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -6.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -6.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -6.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -7.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -7.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -6.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -8.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -8.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -9.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733  -10.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -9.5768    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12988

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(CN2N=C(CCCC3=CC=C(OC(C)(C)C(O)=O)C=C3)NC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)

> <INCHI_KEY>
PNHFDVSKDSLUFH-UHFFFAOYSA-N

> <FORMULA>
C23H27N3O4

> <MOLECULAR_WEIGHT>
409.486

> <EXACT_MASS>
409.200156361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.51507213902318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-2-[4-(3-{1-[(4-methylphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}propyl)phenoxy]propanoic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.9470314763333345

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.518484566873151

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.866926252794361

> <JCHEM_PKA_STRONGEST_BASIC>
-4.034577209099095

> <JCHEM_POLAR_SURFACE_AREA>
91.23

> <JCHEM_REFRACTIVITY>
113.395

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-[4-(3-{1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl}propyl)phenoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12988

> <SECONDARY_ACCESSION_NUMBERS>
DB05627

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-518674

$$$$