9547900
  -OEChem-10051720553D

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M  END
> <DATABASE_ID>
DB07053

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=C2ON=C(C2=CC=C1OCCCOC1=CC2=C(C=C1)N(CC(O)=O)C=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)

> <INCHI_KEY>
TWVYNPULGKGJOS-UHFFFAOYSA-N

> <FORMULA>
C24H23F3N2O5

> <MOLECULAR_WEIGHT>
476.445

> <EXACT_MASS>
476.155906471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990966022900114

> <JCHEM_AVERAGE_POLARIZABILITY>
46.021809933120075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.369686070000001

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9562715325081785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.575430672931872

> <JCHEM_POLAR_SURFACE_AREA>
86.72

> <JCHEM_REFRACTIVITY>
117.62119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$