Mrv2304 09082316202D          

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    3.4566    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9087   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6970    0.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3941   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5174   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8542   -1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18031

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(=CC=C1C1=NOC(=O)N1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OCC1=C(ON=C1C1=C(Cl)C=CC=C1Cl)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H25Cl2FN4O4/c29-21-2-1-3-22(30)24(21)25-20(26(38-33-25)14-4-5-14)13-37-18-10-15-6-7-16(11-18)35(15)17-8-9-19(23(31)12-17)27-32-28(36)39-34-27/h1-3,8-9,12,14-16,18H,4-7,10-11,13H2,(H,32,34,36)/t15-,16-/m0/s1

> <INCHI_KEY>
CEEANZUSISGCJL-VQFNDLOPSA-N

> <FORMULA>
C28H25Cl2FN4O4

> <MOLECULAR_WEIGHT>
571.43

> <EXACT_MASS>
570.1236889

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3030285268219002

> <JCHEM_AVERAGE_POLARIZABILITY>
56.22282328474731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[(1R,3R,5S)-3-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-8-azabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl}-4,5-dihydro-1,2,4-oxadiazol-5-one

> <JCHEM_LOGP>
6.011264789222325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.507573562147689

> <JCHEM_PKA_STRONGEST_BASIC>
5.725638738205985

> <JCHEM_POLAR_SURFACE_AREA>
89.19

> <JCHEM_REFRACTIVITY>
144.6597

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[(1R,3R,5S)-3-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-8-azabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl}-4H-1,2,4-oxadiazol-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18031

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Linafexor

> <SYNONYMS>
1,2,4-OXADIAZOL-5(2H)-ONE, 3-(4-(3-((5-CYCLOPROPYL-3-(2,6-DICHLOROPHENYL)-4-ISOXAZOLYL)METHOXY)-8-AZABICYCLO(3.2.1)OCT-8-YL)-2-FLUOROPHENYL)-; 3-(4-((3-endo)-3-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4- yl)methoxy)-8-azabicyclo[3.2.1]octan-8-yl)-2-fluorophenyl)-1,2,4-oxadiazol-5(4H)-one

$$$$