Mrv1652310211602372D          

 36 39  0  0  0  0            999 V2000
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   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12837

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C(=O)N[C@H]2CC[C@H](CC2)NC(=O)C2=C(OC3=CC(F)=C(F)C=C3)N=CC(F)=C2)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24F3N3O4/c1-14-2-9-23(33)19(10-14)24(34)31-16-3-5-17(6-4-16)32-25(35)20-11-15(27)13-30-26(20)36-18-7-8-21(28)22(29)12-18/h2,7-13,16-17,33H,3-6H2,1H3,(H,31,34)(H,32,35)/t16-,17+

> <INCHI_KEY>
OHIUQAZROSYCMC-CALCHBBNSA-N

> <FORMULA>
C26H24F3N3O4

> <MOLECULAR_WEIGHT>
499.49

> <EXACT_MASS>
499.171890754

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.011385217896255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-difluorophenoxy)-5-fluoro-N-[(1s,4s)-4-(2-hydroxy-5-methylbenzamido)cyclohexyl]pyridine-3-carboxamide

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.191287588000002

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459342609844494

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.545846901483683

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9390811882704752

> <JCHEM_POLAR_SURFACE_AREA>
100.55000000000001

> <JCHEM_REFRACTIVITY>
126.55729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-difluorophenoxy)-5-fluoro-N-[(1s,4s)-4-(2-hydroxy-5-methylbenzamido)cyclohexyl]pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12837

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
UK-500001

$$$$