Version2.0 2020-07-30T15:33:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)F)NC(=O)C2=CC3=[NH+][C@H](C[C@@H](N3N2)C(F)(F)F)c4ccco4 C01326484 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)F)NC(=O)C2=CC3=[NH+][C@H](C[C@@H](N3N2)C(F)(F)F)c4ccco4 C01[X(C18H15F4N4O2)] 123 C1 450 Fc1cccc(c1)NC(=O)C1=CC2=[NH+][C@H](C[C@@H](N2N1)C(F)(F)F)c1ccco1 Fc1cccc(c1)NC(=O)C1=CC2=[NH+][C@H](C[C@@H](N2N1)C(F)(F)F)c1ccco1 Fc1cccc(NC(=O)C2=CC3=[NH+][C@H](C[C@@H](N3N2)C(F)(F)F)c4occc4)c1 InChIKey=XNKJNGHVAXHVQN-IUODEOHRSA-O InChI=1S/C18H14F4N4O2/c19-10-3-1-4-11(7-10)23-17(27)13-9-16-24-12(14-5-2-6-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,25H,8H2,(H,23,27)/p+1/t12-,15-/m1/s1 InChI=1/C18H14F4N4O2/c19-10-3-1-4-11(7-10)23-17(27)13-9-16-24-12(14-5-2-6-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,25H,8H2,(H,23,27)/p+1/t12-,15-/m1/s1/fC18H15F4N4O2/h23-24H/q+1 c1cc(cc(c1)F)NC(=O)C2=CC3=[NH+][C@H](C[C@@H](N3N2)C(F)(F)F)c4ccco4 C01[X(C18H15F4N4O2)] 123 C01 450 Fc1cccc(c1)NC(=O)C1=CC2=[NH+][C@H](C[C@@H](N2N1)C(F)(F)F)c1ccco1 F[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C]1[CH][C]2[N@]([NH]1)[C@H](C[C@@H](N2)C1=[CH][CH]=CO1)C(F)(F)F F[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C]2[CH][C]3N[C@H](C[C@@H](N3N2)C(F)(F)F)c4occc4 InChIKey=RZAMHBNTTHUJIP-IUODEOHRSA-N InChI=1S/C18H15F4N4O2/c19-10-3-1-4-11(7-10)23-17(27)13-9-16-24-12(14-5-2-6-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,24-25H,8H2,(H,23,27)/t12-,15-/m1/s1 InChI=1/C18H15F4N4O2/c19-10-3-1-4-11(7-10)23-17(27)13-9-16-24-12(14-5-2-6-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,24-25H,8H2,(H,23,27)/t12-,15-/m1/s1/f/h23H 2622.2794824053 -1455.4205803 1-A 14873.4129 101 349 450 |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| -26.48061 -26.47529 -26.47480 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2.90411 2.91562 2.93071 2.94817 2.96949 2.97664 2.98438 2.99404 3.02341 3.03109 3.04590 3.06689 3.08521 3.09518 3.10656 3.11668 3.13080 3.15490 3.16553 3.24100 3.26012 3.29628 3.31052 3.32459 3.33589 3.35526 3.39053 3.39313 3.41816 3.45307 3.46467 3.54153 3.63165 3.76806 4.12921 4.33887 4.35086 4.39488 4.41216 4.42404 4.43821 4.43926 4.46353 4.49092 4.51214 4.52577 4.61259 4.64229 4.66584 4.68229 4.70089 4.72163 4.77235 4.81214 4.93305 4.96464 4.99826 5.06166 5.11617 5.30162 5.74131 5.75651 9.56826 -7.6908 -7.2641 -3.5229 11.1501 |XX|YY|ZZ|XY|XZ|YZ| -89.7730 -137.4045 -145.3277 -4.3521 -1.3618 4.0768 |XX|YY|ZZ|XY|XZ|YZ| 34.3954 -13.2361 -21.1593 -4.3521 -1.3618 4.0768 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -89.4271 17.5684 21.2679 -38.7169 -170.0350 -41.5748 -59.8689 -5.5072 -0.2081 15.3952 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -12709.9434 -2816.0573 -767.4343 -374.7672 11.4521 17.4080 14.1644 14.1742 0.5897 -2569.4086 -2607.6401 -543.8006 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c1cc(cc(c1)F)NC(=O)C2=CC3=[NH+][C@H](C[C@@H](N3N2)C(F)(F)F)c4ccco4 C01326484 RHF 6-31G(d) (6D,10F) C1 395.113114 |X|Y|Z| 50.111332 25.924590 108.120726 51.981914 22 6 7 8 17 4 1 |36.858105| |13.779779|36.858105| |7.945086|13.708177|36.858105| |6.846080|7.898411|13.744216|36.858105| |8.055420|6.964709|8.048991|13.799885|36.858105| |13.761588|7.919457|6.851197|7.850211|13.836866|36.858105| |5.331679|4.694816|5.342531|8.234128|14.404724|8.191465|97.533100| |5.194068|7.970733|13.408887|7.729501|5.154138|4.536398|8.973635|53.358707| |3.915606|5.188425|7.677466|6.343463|4.353995|3.684405|8.224187|19.395544|36.858105| |3.585680|4.413864|6.432903|6.528806|4.470390|3.587369|8.897825|11.375397|15.928265|73.516695| |3.136332|3.999473|5.025958|4.236206|3.251930|2.904824|6.375625|10.759458|12.595602|14.673373|36.858105| |2.916354|3.692487|4.248615|3.501385|2.826256|2.631129|5.543375|8.429072|7.161135|9.345479|13.943018|36.858105| 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