Mrv1909 05201914552D          

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    8.4286   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718   -2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935   -3.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8693   -3.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4277   -4.9593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.8919   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15168

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=NC(=C1)N1CC(O)(C1)C1=C(Cl)C=C(OCC2=C(ON=C2C2=C(Cl)C=CC=C2Cl)C2CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)

> <INCHI_KEY>
KZSKGLFYQAYZCO-UHFFFAOYSA-N

> <FORMULA>
C28H22Cl3N3O5

> <MOLECULAR_WEIGHT>
586.85

> <EXACT_MASS>
585.0625039

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
56.81375477869177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-(2-chloro-4-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}phenyl)-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.64550100973898

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.2541214987145

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.44528555541450676

> <JCHEM_PKA_STRONGEST_BASIC>
8.141116836248697

> <JCHEM_POLAR_SURFACE_AREA>
108.92

> <JCHEM_REFRACTIVITY>
148.43459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15168

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cilofexor

> <SYNONYMS>
2-[3-(2-chloro-4-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}phenyl)-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid; Cilofexor

> <SALTS>
Cilofexor tromethamine

$$$$