16102897
  -OEChem-10051722483D

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    1.4500   -1.3726    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6202   -1.6007    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    1.1170    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177   -1.0901    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    0.2689    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    1.4931   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12563

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(Cl)C=CC=C1C1=CC=C([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1

> <INCHI_KEY>
WZZIQHIQMWJNLU-LLVKDONJSA-N

> <FORMULA>
C22H19ClF4N2O4

> <MOLECULAR_WEIGHT>
486.85

> <EXACT_MASS>
486.0969475

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43376014916092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-chloro-3'-fluoro-4'-[(1R)-1-{[1-(2,2,2-trifluoroacetamido)cyclopropyl]formamido}ethyl]-[1,1'-biphenyl]-2-carboxylate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.452641902666667

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.947036660137481

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.442925147601539

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26431492712533

> <JCHEM_POLAR_SURFACE_AREA>
84.5

> <JCHEM_REFRACTIVITY>
111.6414

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-chloro-3'-fluoro-4'-[(1R)-1-{[1-(2,2,2-trifluoroacetamido)cyclopropyl]formamido}ethyl]-[1,1'-biphenyl]-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$