Mrv0541 02241221442D          

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M  END
> <DATABASE_ID>
CHEM024082

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2C1=CC=CC=C1OCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23FN2O3/c1-25(2)11-19(29)23-21(12-25)31-24(28)18(13-27)22(23)17-5-3-4-6-20(17)30-14-15-7-9-16(26)10-8-15/h3-10,22H,11-12,14,28H2,1-2H3/t22-/m1/s1

> <INCHI_KEY>
IZWGYTYFDIKNKH-JOCHJYFZSA-N

> <FORMULA>
C25H23FN2O3

> <MOLECULAR_WEIGHT>
418.4601

> <EXACT_MASS>
418.169270817

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.64844818024455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-2-amino-4-{2-[(4-fluorophenyl)methoxy]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.168619234666667

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9346339611358179

> <JCHEM_POLAR_SURFACE_AREA>
85.34

> <JCHEM_REFRACTIVITY>
126.3318

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-amino-4-{2-[(4-fluorophenyl)methoxy]phenyl}-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kuguacin B

> <CAS>
1009344-00-6

$$$$