Version2.0 2020-07-31T06:58:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc(cc1)NC(=O)c2c[nH]c(=O)n(c2=O)c3ccc(c(c3)Cl)F C04225802 RHF 6-31G(d) (6D,7F) CCOc1ccc(cc1)NC(=O)c2c[nH]c(=O)n(c2=O)c3ccc(c(c3)Cl)F C01[X(C19H15Cl1F1N3O4)] 123 C1 454 CCOc1ccc(cc1)NC(=O)c1c[nH]c(=O)n(c1=O)c1ccc(c(c1)Cl)F CCOc1ccc(cc1)NC(=O)c1c[nH]c(=O)n(c1=O)c1ccc(c(c1)Cl)F CCOc1ccc(NC(=O)C2=CNC(=O)N(C2=O)c3ccc(F)c(Cl)c3)cc1 InChIKey=NXGUQRJDOHLHFL-UHFFFAOYSA-N InChI=1S/C19H15ClFN3O4/c1-2-28-13-6-3-11(4-7-13)23-17(25)14-10-22-19(27)24(18(14)26)12-5-8-16(21)15(20)9-12/h3-10H,2H2,1H3,(H,22,27)(H,23,25) InChI=1/C19H15ClFN3O4/c1-2-28-13-6-3-11(4-7-13)23-17(25)14-10-22-19(27)24(18(14)26)12-5-8-16(21)15(20)9-12/h3-10H,2H2,1H3,(H,22,27)(H,23,25)/f/h22-23H CCOc1ccc(cc1)NC(=O)c2c[nH]c(=O)n(c2=O)c3ccc(c(c3)Cl)F C01[X(C19H15Cl1F1N3O4)] 123 C01 454 CCOc1ccc(cc1)NC(=O)c1c[nH]c(=O)n(c1=O)c1ccc(c(c1)Cl)F CCO[C]1[CH][CH][C]([CH][CH]1)NC(=O)c1c[nH]c(=O)n(c1=O)[C]1[CH][CH][C]([C]([CH]1)Cl)F CCO[C]1[CH][CH][C]([CH][CH]1)NC(=O)C2=CNC(=O)N([C]3[CH][CH][C](F)[C](Cl)[CH]3)C2=O InChIKey=NXGUQRJDOHLHFL-UHFFFAOYSA-N InChI=1S/C19H15ClFN3O4/c1-2-28-13-6-3-11(4-7-13)23-17(25)14-10-22-19(27)24(18(14)26)12-5-8-16(21)15(20)9-12/h3-10H,2H2,1H3,(H,22,27)(H,23,25) InChI=1/C19H15ClFN3O4/c1-2-28-13-6-3-11(4-7-13)23-17(25)14-10-22-19(27)24(18(14)26)12-5-8-16(21)15(20)9-12/h3-10H,2H2,1H3,(H,22,27)(H,23,25)/f/h22-23H 2551.2490059936 -1750.0073577 1-A 19583.6444 104 350 454 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83941 -26.33180 -20.58044 -20.57259 -20.56878 -20.53244 -15.66279 -15.65499 -15.59763 -11.43180 -11.40347 -11.37110 -11.35341 -11.35139 -11.31821 -11.30458 -11.28867 -11.28206 -11.27390 -11.27286 -11.27004 -11.26759 -11.26250 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CCOc1ccc(cc1)NC(=O)c2c[nH]c(=O)n(c2=O)c3ccc(c(c3)Cl)F C04225802 RHF 6-31G(d) (6D,10F) C1 403.073512 |X|Y|Z| 51.599131 24.798790 127.695720 54.670084 20 6 7 17 3 |36.858105| |12.572137|36.858105| |8.083912|13.567601|73.516695| |5.228520|7.983108|25.065837|36.858105| |4.084093|5.246501|14.554095|13.681749|36.858105| |3.199668|3.982085|9.414697|7.936902|13.861680|36.858105| |2.967725|3.771808|8.167461|6.807998|7.898696|13.649322|36.858105| |3.331364|4.491621|9.201432|7.896170|6.883815|7.973413|13.775765|36.858105| |4.394398|6.684512|13.960537|13.782834|7.974736|6.917817|7.914108|13.682205|36.858105| |2.432254|2.951575|6.097181|4.526194|5.194000|7.971956|13.478175|7.686464|5.100857|53.358707| |2.186313|2.623498|5.179070|3.668684|3.906242|5.178298|7.680207|6.273680|4.306575|19.315411|36.858105| |2.220851|2.691855|5.149489|3.607014|3.606254|4.447515|6.532217|6.571883|4.483973|11.452750|15.779263|73.516695| 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