Mrv1652310211604052D          

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   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13016

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=C(OCC2=CC=C(C=C2)[C@H](O)C2=CC=CC(=C2)C(O)=O)C=CC(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1

> <INCHI_KEY>
DWQVYDLTPMGYNE-DEOSSOPVSA-N

> <FORMULA>
C26H26O6

> <MOLECULAR_WEIGHT>
434.488

> <EXACT_MASS>
434.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.97700037632228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(S)-{4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl}(hydroxy)methyl]benzoic acid

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.521161912

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.41197767457704

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.01196194282064

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4254569212583146

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
122.11560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(S)-[4-(4-acetyl-3-hydroxy-2-propylphenoxymethyl)phenyl](hydroxy)methyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13016

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-2300559

$$$$