Version2.4 2021-04-27T11:36:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC#CC[C@@H](c1ccc(c(c1)Cl)F)O C62791894 RHF 6-31G(d) (6D,7F) CC#CC[C@@H](c1ccc(c(c1)Cl)F)O C01[X(C11H10Cl1F1O1)] 66 C1 234 CC#CC[C@@H](c1ccc(c(c1)Cl)F)O CC#CC[C@@H](c1ccc(c(c1)Cl)F)O CC#CC[C@H](O)c1ccc(F)c(Cl)c1 InChIKey=LLLFQKAVOGPXHJ-NSHDSACASA-N InChI=1S/C11H10ClFO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7,11,14H,4H2,1H3/t11-/m0/s1 InChI=1/C11H10ClFO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7,11,14H,4H2,1H3/t11-/m0/s1 CC#CC[C@@H](c1ccc(c(c1)Cl)F)O C01[X(C11H10Cl1F1O1)] 66 C01 234 CC#CC[C@@H](c1ccc(c(c1)Cl)F)O CC#CC[C@@H]([C]1[CH][CH][C]([C]([CH]1)Cl)F)O CC#CC[C@H](O)[C]1[CH][CH][C](F)[C](Cl)[CH]1 InChIKey=LLLFQKAVOGPXHJ-NSHDSACASA-N InChI=1S/C11H10ClFO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7,11,14H,4H2,1H3/t11-/m0/s1 InChI=1/C11H10ClFO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7,11,14H,4H2,1H3/t11-/m0/s1 905.6537289511 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