447725
  -OEChem-10051719453D

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M  END
> <DATABASE_ID>
DB01948

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C(F)=C1)C1=CC(=CC2=C1CCC(=O)N2C1=C(Cl)C=CC=C1Cl)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2

> <INCHI_KEY>
VXIYTVJEIXMAQF-UHFFFAOYSA-N

> <FORMULA>
C26H22Cl2F2N2O

> <MOLECULAR_WEIGHT>
487.368

> <EXACT_MASS>
486.10772516

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990964511472483

> <JCHEM_AVERAGE_POLARIZABILITY>
48.296383160519476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
6.284426869666666

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.584743995341746

> <JCHEM_PKA_STRONGEST_BASIC>
10.043655775690386

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
127.67899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$