Version2.2 2021-02-18T18:03:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1[C@@H]2[C@@H]3[C@H](C(=O)N(C3=O)c4ccccc4)[C@]([NH2+]2)(CO)C(=O)OC C12497157 RHF 6-31G(d) (6D,7F) Cc1ccccc1[C@@H]2[C@@H]3[C@H](C(=O)N(C3=O)c4ccccc4)[C@]([NH2+]2)(CO)C(=O)OC C01[X(C22H23N2O5)] 150 C1 481 COC(=O)[C@]1(CO)[NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccccc1C COC(=O)[C@]1(CO)[NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccccc1C COC(=O)[C@]1(CO)[NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c3ccccc3)c4ccccc4C InChIKey=NCBOBMXOKYSAGX-KCXPTXFHSA-O InChI=1S/C22H22N2O5/c1-13-8-6-7-11-15(13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)14-9-4-3-5-10-14/h3-11,16-18,23,25H,12H2,1-2H3/p+1/t16-,17+,18+,22+/m0/s1 InChI=1/C22H22N2O5/c1-13-8-6-7-11-15(13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)14-9-4-3-5-10-14/h3-11,16-18,23,25H,12H2,1-2H3/p+1/t16-,17+,18+,22+/m0/s1/fC22H23N2O5/h23H/q+1 Cc1ccccc1[C@@H]2[C@@H]3[C@H](C(=O)N(C3=O)c4ccccc4)[C@]([NH2+]2)(CO)C(=O)OC C01[X(C22H23N2O5)] 150 C01 481 COC(=O)[C@]1(CO)[NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccccc1C COC(=O)[C@]1(CO)[NH2][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][C]1C COC(=O)[C@]1(CO)[NH2][C@H]([C]2[CH][CH][CH][CH][C]2C)[C@@H]3[C@@H]1C(=O)N([C]4[CH][CH][CH][CH][CH]4)C3=O InChIKey=OKSIQMGVZVMKTM-KCXPTXFHSA-N InChI=1S/C22H23N2O5/c1-13-8-6-7-11-15(13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)14-9-4-3-5-10-14/h3-11,16-18,25H,12,23H2,1-2H3/t16-,17+,18+,22+/m0/s1 InChI=1/C22H23N2O5/c1-13-8-6-7-11-15(13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)14-9-4-3-5-10-14/h3-11,16-18,25H,12,23H2,1-2H3/t16-,17+,18+,22+/m0/s1 2863.9916431310 -1329.519285 1-A 11731.8829 104 377 481 |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| -20.76390 -20.72168 -20.70023 -20.68327 -20.68217 -15.84196 -15.73990 -11.53368 -11.50253 -11.50080 -11.47879 -11.46504 -11.44095 -11.41736 -11.41080 -11.40960 -11.37507 -11.37195 -11.37086 -11.35879 -11.35294 -11.34781 -11.34417 -11.34280 -11.32569 -11.32542 -11.31710 -11.31627 -11.31535 -1.62813 -1.55943 -1.54072 -1.53573 -1.52322 -1.48191 -1.40986 -1.29177 -1.28421 -1.23831 -1.22964 -1.17239 -1.15656 -1.12875 -1.11639 -1.10799 -1.08942 -1.06735 -1.04837 -1.02929 -0.97712 -0.97054 -0.94408 -0.93094 -0.92152 -0.91865 -0.91384 -0.89502 -0.87010 -0.85841 -0.84095 -0.82861 -0.82194 -0.81598 -0.80868 -0.79143 -0.78621 -0.78297 -0.78064 -0.76956 -0.75902 -0.75130 -0.74717 -0.74205 -0.73806 -0.72028 -0.71488 -0.70755 -0.70075 -0.69581 -0.69133 -0.68941 -0.68300 -0.67534 -0.67328 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84.401687 58.177612 34.979261 55.586912 20 6 7 18 2 |36.858105| |12.566985|36.858105| |7.629194|13.730690|36.858105| |5.027417|7.873765|13.750525|36.858105| |4.414244|6.801553|7.950856|13.787647|36.858105| |4.971928|7.877509|6.917958|7.977485|13.768048|36.858105| |7.417240|13.569465|7.950827|6.859837|7.893618|13.702380|36.858105| |6.356714|7.531859|5.027881|4.443254|5.025776|7.591411|12.611177|36.858105| |6.747426|6.866328|4.648489|3.979308|4.271519|5.818258|8.851587|17.627947|0.500000| |4.219618|4.869613|3.788962|3.652034|4.370130|6.399315|7.238125|12.550678|0.246575|36.858105| |3.842059|4.582303|3.728209|3.734571|4.631615|6.783318|6.757813|8.959385|0.174763|17.536987|0.500000| |3.756294|3.910056|3.105345|2.920502|3.293961|4.324018|5.011410|8.042249|0.202600|12.580393|0.248857|36.858105| |3.833217|3.813126|3.013601|2.781405|3.059648|3.916107|4.662455|7.355377|0.224235|8.985941|0.175555|17.511854|0.500000| 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|17.615827|8.877493|7.343138|4.800418|3.993187|4.191092|5.567250|4.741157|0.140874|3.444508|0.088466|3.113872|0.088976|2.518576|3.959032|3.393034|2.918102|5.101080|2.128197|1.909360|1.695464|1.649870|1.786321|2.041793|3.344492|6.056135|0.142100|0.117749|3.214872|6.128334|2.830004|4.369019|5.144475|2.446311|0.304652|0.304422|0.500000| |7.147522|8.947369|17.723651|8.947222|5.661016|4.975919|5.650433|4.092631|0.109573|3.181554|0.086532|2.722786|0.074453|2.298072|3.626965|3.181280|2.766223|4.981849|2.031482|1.862207|1.663286|1.605942|1.712169|1.930648|2.853826|5.043054|0.107088|0.106687|2.596787|4.862452|2.575676|3.974810|4.956976|2.440908|0.165975|0.147382|0.226796|0.500000| 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|1.845287|1.943393|1.779795|1.799416|2.001080|2.246764|2.207107|2.456746|0.069627|2.885552|0.074824|2.887445|0.082924|3.418383|5.814494|5.678643|3.674954|6.839021|5.666130|4.948810|5.643069|8.909170|17.733839|8.938062|2.347958|2.981693|0.056330|0.057054|2.169404|3.348860|2.170081|3.713697|3.700237|1.905004|0.048693|0.054931|0.047653|0.045497|0.046258|0.055054|0.068819|0.107482|0.124074|0.214895|0.500000| |2.408214|2.542805|2.242005|2.226827|2.506538|2.957094|2.989528|3.531695|0.102504|4.359406|0.105032|4.364058|0.131096|5.190949|7.934252|9.779729|6.245627|11.350975|8.917313|5.635736|4.949016|5.642742|8.904045|17.738607|3.236187|4.080885|0.075656|0.075480|2.910319|4.325931|2.815151|4.665775|4.715330|2.314479|0.062740|0.073524|0.060740|0.056323|0.055782|0.067035|0.091421|0.124116|0.107478|0.124116|0.215029|0.500000| 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