5160
  -OEChem-10051722413D

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M  END
> <DATABASE_ID>
DB12163

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FFYNAVGJSYHHFO-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC(CCC2=CC=CC=C2OCC(CN(C)C)OC(=O)CCC(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)

> <INCHI_KEY>
FFYNAVGJSYHHFO-UHFFFAOYSA-N

> <FORMULA>
C24H31NO6

> <MOLECULAR_WEIGHT>
429.513

> <EXACT_MASS>
429.215137722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.89105974020944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[1-(dimethylamino)-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propan-2-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
1.122808987977464

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7819445190183636

> <JCHEM_PKA_STRONGEST_BASIC>
8.151361581500653

> <JCHEM_POLAR_SURFACE_AREA>
85.3

> <JCHEM_REFRACTIVITY>
117.349

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarpogrelate

> <JCHEM_VEBER_RULE>
0

$$$$