Version2.0 2020-07-31T00:44:50Z 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 CCOC(=O)c1c(oc(c1C(=O)N)NC(=O)CSc2nc3ncccn3n2)C C10075571 RHF 6-31G(d) (6D,7F) CCOC(=O)c1c(oc(c1C(=O)N)NC(=O)CSc2nc3ncccn3n2)C C01[X(C16H16N6O5S1)] 126 C1 456 CCOC(=O)c1c(C)oc(c1C(=O)N)NC(=O)CSc1nn2c(n1)nccc2 CCOC(=O)c1c(C)oc(c1C(=O)N)NC(=O)CSc1nn2c(n1)nccc2 CCOC(=O)c1c(C)oc(NC(=O)CSc2nn3cccnc3n2)c1C(N)=O InChIKey=KOEXOBKSNXMFKC-UHFFFAOYSA-N InChI=1S/C16H16N6O5S/c1-3-26-14(25)10-8(2)27-13(11(10)12(17)24)19-9(23)7-28-16-20-15-18-5-4-6-22(15)21-16/h4-6H,3,7H2,1-2H3,(H2,17,24)(H,19,23) InChI=1/C16H16N6O5S/c1-3-26-14(25)10-8(2)27-13(11(10)12(17)24)19-9(23)7-28-16-20-15-18-5-4-6-22(15)21-16/h4-6H,3,7H2,1-2H3,(H2,17,24)(H,19,23)/f/h19H,17H2 CCOC(=O)c1c(oc(c1C(=O)N)NC(=O)CSc2nc3ncccn3n2)C C01[X(C16H16N6O5S1)] 126 C01 456 CCOC(=O)c1c(C)oc(c1C(=O)N)NC(=O)CSc1nn2c(n1)nccc2 CC1=[C]([C](=C(O1)NC(=O)CS[C]1[N]N2[C]([N]1)[N][CH][CH]=C2)C(=O)N)C(=O)OCC CCOC(=O)c1c(C)oc(NC(=O)CS[C]2[N][C]3[N][CH]C=CN3[N]2)c1C(N)=O InChIKey=KOEXOBKSNXMFKC-UHFFFAOYSA-N InChI=1S/C16H16N6O5S/c1-3-26-14(25)10-8(2)27-13(11(10)12(17)24)19-9(23)7-28-16-20-15-18-5-4-6-22(15)21-16/h4-6H,3,7H2,1-2H3,(H2,17,24)(H,19,23) InChI=1/C16H16N6O5S/c1-3-26-14(25)10-8(2)27-13(11(10)12(17)24)19-9(23)7-28-16-20-15-18-5-4-6-22(15)21-16/h4-6H,3,7H2,1-2H3,(H2,17,24)(H,19,23)/f/h19H,17H2 2621.0546947356 -1713.7399385 1-A 20523.2768 105 351 456 |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|A| -91.96820 -20.65148 -20.59409 -20.56277 -20.53781 -20.51747 -15.70397 -15.62829 -15.60572 -15.60194 -15.57518 -15.56830 -11.38565 -11.37649 -11.36761 -11.35235 -11.34870 -11.34447 -11.34052 -11.32859 -11.31641 -11.28670 -11.27607 -11.27501 -11.25126 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4962.08 5514.74 5519.09 5699.90 0.354230 0.379588 0.380532 0.292943 -1713.385708 -1713.360351 -1713.359407 -1713.446995 2.937716D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE CCOC(=O)c1c(oc(c1C(=O)N)NC(=O)CSc2nc3ncccn3n2)C C10075571 RHF 6-31G(d) (6D,10F) C1 404.090290 |X|Y|Z| 135.400520 40.042549 24.217454 50.826496 18 6 7 8 16 11 5 1 1 |36.858105| |12.586553|36.858105| |8.057733|13.373755|73.516695| |5.293880|8.114006|25.769488|36.858105| |4.600984|7.134083|15.290291|15.975595|73.516695| |4.100602|5.217209|14.607560|12.866019|14.332637|36.858105| |3.240938|3.974644|9.612198|7.619200|11.424438|14.170125|36.858105| |2.836652|3.274972|7.620100|5.258361|7.969202|8.666561|14.133870|73.516695| |3.060359|3.418882|8.138661|5.204569|7.435876|8.609900|8.742712|25.187328|36.858105| |3.859211|4.402159|11.506749|7.200282|9.180177|13.109738|8.489962|15.310824|14.236446|36.858105| |4.307284|4.517602|11.092345|5.799772|7.716485|7.226017|5.160668|9.245778|7.479249|12.738631|36.858105| |4.806916|5.023667|11.571761|5.838061|8.015916|6.222235|4.463879|7.551887|5.417878|8.100489|15.936726|73.516695| |3.793604|3.709554|8.407730|4.282358|6.039923|5.114819|4.125065|7.856660|6.271755|7.889118|14.046979|15.102166|53.358707| |2.605007|2.793219|6.251245|3.788202|5.701067|5.291651|5.500602|14.674782|13.673258|7.576012|5.893248|7.925526|8.035949|53.358707| |2.392316|2.528904|5.465836|3.269727|5.052479|4.263630|4.275906|10.045905|7.804222|5.798635|5.305552|7.646290|7.358515|18.774477|36.858105| |2.498027|2.643793|5.673712|3.388314|5.246417|4.311528|4.110702|8.907271|6.772297|5.855283|5.844412|8.865296|7.603299|11.468970|16.036491|73.516695| |2.034075|2.118364|4.433507|2.617400|4.156526|3.240772|3.340413|7.572010|5.104134|4.038319|3.812183|5.774844|5.544543|10.750346|12.571248|14.147264|36.858105| |1.852824|1.904521|3.874705|2.257328|3.646794|2.667611|2.674440|5.645217|3.686523|3.215564|3.244076|5.208308|4.699926|6.501097|6.985979|11.712489|10.509922|388.023441| |1.617892|1.653431|3.316129|1.922983|3.145504|2.230974|2.275364|4.748246|2.965139|2.596672|2.580804|4.171483|3.771098|5.080401|4.668168|7.466295|7.056661|77.084073|36.858105| |1.580928|1.618623|3.254201|1.890257|3.093901|2.201526|2.282213|4.813139|2.949903|2.538164|2.465920|3.936930|3.617669|5.101493|4.365481|6.631338|6.683290|49.358656|14.177239|53.358707| |1.430719|1.457903|2.892634|1.672596|2.763348|1.912081|1.977198|4.073085|2.453309|2.161415|2.116552|3.433580|3.090622|4.059042|3.362252|5.324920|4.584662|35.770887|9.173647|19.760817|36.858105| |1.339732|1.363931|2.690910|1.553896|2.580856|1.761853|1.832945|3.741767|2.214339|1.961335|1.907097|3.101113|2.776677|3.584812|2.846944|4.517443|3.674897|26.717635|5.599799|10.805820|14.199664|53.358707| |1.235962|1.254040|2.450623|1.410576|2.357129|1.579208|1.634061|3.282392|1.933219|1.740813|1.706785|2.808655|2.473339|3.058112|2.422660|3.939923|3.000432|22.582712|4.479454|7.398551|8.505353|20.039504|36.858105| |1.200366|1.214727|2.360939|1.355976|2.271241|1.507889|1.547023|3.079943|1.823826|1.661979|1.648862|2.741436|2.382285|2.858862|2.303935|3.832210|2.810299|22.417955|4.420186|6.498006|7.058790|10.775934|13.393028|36.858105| |1.266377|1.281676|2.497801|1.435137|2.396563|1.601763|1.633848|3.263232|1.954353|1.781837|1.781744|2.967856|2.576184|3.088756|2.557233|4.296136|3.164768|27.018408|5.643939|7.500745|8.027183|9.304640|8.027835|14.087930|36.858105| |1.385009|1.406359|2.768852|1.595976|2.646590|1.805467|1.845561|3.744790|2.267030|2.036461|2.028560|3.341328|2.948364|3.677384|3.115754|5.140164|4.074175|36.086409|9.263935|11.914230|14.017167|11.006495|7.255209|8.275946|14.169179|53.358707| |1.485903|1.510340|2.986421|1.722979|2.844397|1.959656|1.985408|4.041727|2.489778|2.240532|2.256989|3.725662|3.276841|4.078682|3.624343|6.104797|4.813593|50.997348|14.595742|11.513479|8.580709|7.428771|4.812875|5.301806|7.894079|19.206312|53.358707| |2.841180|3.498609|7.709772|5.900369|10.665183|7.290640|12.795328|14.066818|5.347456|5.113712|3.701086|6.020407|4.257702|5.504126|3.339930|5.710321|2.792024|16.357980|2.019769|2.783976|1.803610|2.308989|1.524849|1.441476|1.508193|2.292146|2.433040|36.858105| |17.550859|8.895824|10.223814|4.282865|7.076872|3.390392|2.789961|4.379548|2.615830|3.182718|3.498144|6.944937|4.293108|3.092430|2.115629|3.930629|1.828784|12.008000|1.488433|1.978516|1.325933|1.696417|1.156573|1.126808|1.186265|1.754514|1.876112|2.522589|0.500000| |17.588335|8.883581|12.991530|4.988602|7.515255|4.092003|3.191017|5.084929|3.182866|4.080717|4.932557|10.393667|5.901765|3.725782|2.556141|4.824012|2.154605|14.094564|1.710605|2.254615|1.494371|1.891722|1.281415|1.249483|1.325740|1.978712|2.138614|2.730731|0.300007|0.500000| 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|1.911663|2.014079|4.194242|2.518844|4.063007|3.117056|3.343258|7.692206|4.788977|3.710366|3.359277|5.170160|4.715720|9.485424|8.928492|11.125538|17.595455|56.222828|6.594756|9.389985|4.741091|5.267688|3.115567|2.865200|3.174431|5.538248|6.264117|2.872834|0.048002|0.055581|0.053322|0.054673|0.052667|0.109091|0.088486|0.208219|0.500000| |2.020102|2.076133|4.333997|2.513043|3.969872|3.076884|3.147352|7.045480|4.756950|3.835337|3.676658|5.500244|5.623903|9.905508|8.883286|10.829443|17.622696|56.231546|6.727706|9.765293|4.857078|5.385189|3.165861|2.899668|3.208437|5.618962|6.327248|2.646907|0.050424|0.059298|0.057077|0.055593|0.053892|0.138164|0.106367|0.215222|0.303641|0.500000| 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