Version2.2 2021-02-04T20:54:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C08642518 RHF 6-31G(d) (6D,7F) C[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C01[X(C24H24N3O4S1)] 162 C1 532 COc1cc(ccc1OC(=O)c1ccccc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C COc1cc(ccc1OC(=O)c1ccccc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C COc1cc(ccc1OC(=O)c2ccccc2)[C@H]3Nc4sc5C[NH+](C)CCc5c4C(=N3)O InChIKey=RNXGKDMTHSZFKJ-OAQYLSRUSA-O InChI=1S/C24H23N3O4S/c1-27-11-10-16-19(13-27)32-23-20(16)22(28)25-21(26-23)15-8-9-17(18(12-15)30-2)31-24(29)14-6-4-3-5-7-14/h3-9,12,21,26H,10-11,13H2,1-2H3,(H,25,28)/p+1/t21-/m1/s1 InChI=1/C24H23N3O4S/c1-27-11-10-16-19(13-27)32-23-20(16)22(28)25-21(26-23)15-8-9-17(18(12-15)30-2)31-24(29)14-6-4-3-5-7-14/h3-9,12,21,26H,10-11,13H2,1-2H3,(H,25,28)/p+1/t21-/m1/s1/fC24H24N3O4S/h27-28H/q+1 C[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C01[X(C24H24N3O4S1)] 162 C01 532 COc1cc(ccc1OC(=O)c1ccccc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]1[CH][CH][CH][CH][CH]1)[C@@H]1N=C(O)[C]2[C](SC3=[C]2CC[NH](C3)C)N1 CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]2[CH][CH][CH][CH][CH]2)[C@H]3N[C]4SC5=C(CC[NH](C)C5)[C]4C(=N3)O InChIKey=LCOZZFDDHLHLLW-OAQYLSRUSA-N InChI=1S/C24H24N3O4S/c1-27-11-10-16-19(13-27)32-23-20(16)22(28)25-21(26-23)15-8-9-17(18(12-15)30-2)31-24(29)14-6-4-3-5-7-14/h3-9,12,21,26-27H,10-11,13H2,1-2H3,(H,25,28)/t21-/m1/s1 InChI=1/C24H24N3O4S/c1-27-11-10-16-19(13-27)32-23-20(16)22(28)25-21(26-23)15-8-9-17(18(12-15)30-2)31-24(29)14-6-4-3-5-7-14/h3-9,12,21,26-27H,10-11,13H2,1-2H3,(H,25,28)/t21-/m1/s1/f/h28H 3253.7228148585 -1782.9129324 1-A 21539.5820 118 414 532 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1799.04 1823.54 1845.61 1858.77 1861.19 1869.21 1893.62 1901.48 1920.75 1941.40 1962.91 1981.06 2001.79 2028.10 2034.25 2055.72 2082.88 2096.36 2103.32 2116.82 2126.01 2146.43 2188.55 2198.70 2235.70 2262.87 2270.06 2286.96 2302.25 2317.17 2325.34 2335.44 2349.07 2354.77 2365.06 2370.23 2374.86 2383.31 2387.78 2393.05 2400.43 2413.03 2449.41 2567.82 2569.74 2586.38 2599.93 2612.55 2766.42 2886.60 4627.82 4646.86 4666.94 4693.69 4706.49 4714.10 4723.57 4744.20 4758.08 4801.02 4811.81 4838.25 4842.39 4842.41 4862.05 4868.98 4878.46 4894.44 4907.16 4912.48 4917.36 5301.46 5571.86 5818.38 0.487491 0.513895 0.514839 0.426613 -1782.425441 -1782.399037 -1782.398093 -1782.486319 2.959115D-04 MUNgauss RevisionA2.1 retrievium 04-Feb-2021 DUDE C[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C08642518 RHF 6-31G(d) (6D,10F) C1 450.148753 |X|Y|Z| 55.215725 38.417211 130.439871 65.162788 27 6 7 8 16 22 3 1 1 |36.858105| |12.784432|53.358707| |9.340833|25.683553|0.500000| |7.656164|17.206436|0.258508|36.858105| |4.985200|10.390981|0.204384|12.503469|36.858105| |4.454759|9.243276|0.184251|7.624646|12.651115|36.858105| |5.047318|10.667503|0.201204|6.836430|7.654024|14.173853|36.858105| |3.596764|6.359315|0.127236|4.200647|4.718130|7.362850|10.850419|388.023441| |3.065958|5.406713|0.111239|3.976299|5.052962|8.184260|7.707606|78.100036|36.858105| |3.347438|6.155532|0.127250|4.917967|7.277179|13.281143|8.241843|52.445156|13.952277|36.858105| |2.778939|4.816757|0.100169|4.003892|5.765950|7.205439|5.102315|34.423621|8.012913|13.085796|36.858105| |2.375511|3.967210|0.082795|3.177562|4.187281|5.060306|4.063832|30.276309|6.932762|7.949676|15.187951|53.358707| |2.271878|3.752218|0.078702|2.860417|3.579447|4.522133|3.982874|33.430740|7.897636|6.817803|8.148654|17.924936|36.858105| |2.043982|3.300793|0.068448|2.520539|3.055889|3.717490|3.370459|28.351998|5.915512|5.143186|6.089233|12.672559|17.623176|0.500000| |2.523914|4.229709|0.087470|3.132105|3.840690|5.297185|5.015187|49.467262|14.235247|8.052431|7.067833|10.747232|12.965772|0.258320|53.358707| |2.158571|3.519106|0.075833|2.618540|3.215300|3.889009|3.510838|28.788501|5.819744|5.274190|5.902742|10.615626|12.449337|0.247883|10.361900|36.858105| |2.222904|3.607832|0.078958|2.583898|3.084859|3.765816|3.588835|30.520837|5.554283|4.764996|4.685421|7.248189|7.453340|0.164951|9.055417|13.841992|36.858105| |2.040907|3.235472|0.071558|2.300475|2.679488|3.107045|2.987103|24.147316|4.014717|3.670618|3.666754|5.504711|4.976757|0.120486|6.088690|7.944347|13.652936|36.858105| |1.859391|2.913788|0.064154|2.114904|2.464477|2.755400|2.588015|20.100592|3.366656|3.230229|3.409510|5.222504|4.432967|0.111730|5.089829|6.881156|7.956074|13.954314|36.858105| |1.816065|2.857337|0.062225|2.127742|2.521745|2.792630|2.549071|19.507604|3.409860|3.363458|3.791767|6.131620|5.028997|0.129444|5.273201|7.888609|6.840501|7.924011|13.599199|36.858105| 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|6.897508|12.449398|0.182384|17.617607|8.772089|6.606749|6.313807|29.053511|3.801783|4.542852|3.751526|4.120847|2.738343|0.068183|4.129994|2.455401|2.403010|2.129550|1.962077|1.985269|2.199968|3.191178|1.759869|3.126754|1.741080|3.352491|1.542347|1.491251|1.349328|1.270221|1.300833|1.426634|7.053661|7.274343|0.142677|0.167159|0.207954|0.500000| |7.348711|12.344104|0.217523|17.632888|8.785493|5.555468|4.993987|24.333626|3.311363|4.021309|3.491189|3.866514|2.547885|0.063033|3.693441|2.380171|2.347775|2.134610|1.991888|2.006273|2.179592|3.256006|1.790428|3.209798|1.823674|3.568828|1.616226|1.583567|1.428354|1.329422|1.348054|1.476210|6.805826|5.623684|0.146854|0.222396|0.184878|0.300932|0.500000| 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