Version2.4 2021-05-04T09:17:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Jun-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccn2c(c([nH+]c2c1N)c3ccc(cc3)OC(C)C)C C36243661 RHF 6-31G(d) (6D,7F) Cc1ccn2c(c([nH+]c2c1N)c3ccc(cc3)OC(C)C)C C01[X(C18H22N3O1)] 126 C1 374 CC(Oc1ccc(cc1)c1[nH+]c2n(c1C)ccc(c2N)C)C CC(Oc1ccc(cc1)c1[nH+]c2n(c1C)ccc(c2N)C)C CC(C)Oc1ccc(cc1)c2[nH+]c3n(ccc(C)c3N)c2C InChIKey=PNTGFPMLVZUTCP-UHFFFAOYSA-O InChI=1S/C18H21N3O/c1-11(2)22-15-7-5-14(6-8-15)17-13(4)21-10-9-12(3)16(19)18(21)20-17/h5-11H,19H2,1-4H3/p+1 InChI=1/C18H21N3O/c1-11(2)22-15-7-5-14(6-8-15)17-13(4)21-10-9-12(3)16(19)18(21)20-17/h5-11H,19H2,1-4H3/p+1/fC18H22N3O/h20H/q+1 Cc1ccn2c(c([nH+]c2c1N)c3ccc(cc3)OC(C)C)C C01[X(C18H22N3O1)] 126 C01 374 CC(Oc1ccc(cc1)c1[nH+]c2n(c1C)ccc(c2N)C)C CC(O[C]1[CH][CH][C]([CH][CH]1)C1=C(C)N2[C]([C]([C]([CH]=C2)C)N)N1)C C[C]1C=CN2[C](NC(=C2C)[C]3[CH][CH][C]([CH][CH]3)OC(C)C)[C]1N InChIKey=PIETZABPLOLCCO-UHFFFAOYSA-N 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5384.39 5510.11 5574.49 0.400497 0.420634 0.421578 0.350306 -932.084826 -932.064689 -932.063745 -932.135017 2.390475D-04 MUNgauss RevisionA2.1 retrievium 04-May-2021 DUDE Cc1ccn2c(c([nH+]c2c1N)c3ccc(cc3)OC(C)C)C C36243661 RHF 6-31G(d) (6D,10F) C1 296.176287 |X|Y|Z| 32.702782 18.637918 97.602518 39.037414 15 6 7 13 2 |36.858105| |12.654293|36.858105| |7.556185|13.288271|36.858105| |5.050488|7.851072|14.172729|36.858105| |4.465586|6.894595|8.148017|13.926789|53.358707| |3.367733|4.589014|5.155356|7.561246|18.417711|36.858105| |3.174022|4.190790|4.239699|5.371650|11.773337|14.135605|36.858105| |3.817404|5.222161|4.756213|5.525887|12.061939|8.651375|13.734992|53.358707| |3.607110|4.637525|4.030542|4.386527|8.355293|6.016296|8.910337|26.000365|0.500000| |5.027944|8.038665|7.057252|8.109466|19.362461|8.504603|8.569799|19.536872|0.258040|36.858105| |7.545147|13.947060|7.903817|6.805508|10.724266|5.296806|5.279676|10.456624|0.189907|13.483982|36.858105| |6.201774|7.597332|5.047542|4.526832|7.112653|4.143846|4.514093|9.059169|0.199938|7.994065|13.421970|53.358707| |2.574023|3.188476|3.193554|3.825899|7.084893|7.408251|12.935404|10.400889|0.189882|5.270314|3.858538|4.889495|36.858105| |2.387274|2.871085|2.801395|3.214451|5.645804|5.203612|7.665761|8.439536|0.174768|4.424007|3.473383|4.638070|13.728029|36.858105| |2.040114|2.379894|2.332953|2.626751|4.376847|3.896442|5.060172|5.888148|0.124516|3.362021|2.789033|3.790227|7.879192|13.759764|36.858105| |1.883582|2.182647|2.173712|2.459238|4.019893|3.617944|4.459489|5.057783|0.104351|2.996129|2.504734|3.359896|6.805729|7.931958|13.685243|36.858105| |1.972185|2.314291|2.344303|2.706201|4.460514|4.175930|5.067641|5.410791|0.107496|3.226803|2.640341|3.453850|7.911056|6.904478|7.920137|13.622972|36.858105| |2.277333|2.752937|2.814666|3.352913|5.805146|5.891174|7.626543|7.161799|0.134806|4.116106|3.191928|4.053775|13.637007|7.964828|6.867110|7.912758|13.872126|36.858105| |1.667332|1.895613|1.888264|2.103337|3.336590|2.902749|3.402670|4.028597|0.083702|2.480336|2.137660|2.892713|4.616848|5.211853|7.867339|14.312972|8.257691|5.324084|73.516695| |1.558663|1.748408|1.726721|1.894029|2.964268|2.506450|2.903266|3.570277|0.075265|2.229774|1.963433|2.695673|3.726545|4.424240|6.514228|7.846123|5.204081|3.944672|23.722570|36.858105| |1.413624|1.566359|1.546938|1.680320|2.586694|2.148631|2.433697|3.045163|0.064233|1.942214|1.739493|2.397237|2.993140|3.353710|4.407740|5.289768|4.146224|3.238055|14.420783|12.543165|36.858105| |1.505330|1.685443|1.679898|1.846668|2.860177|2.418440|2.732857|3.338133|0.069212|2.121257|1.871889|2.543141|3.412250|4.053451|5.587694|6.024949|4.369559|3.513658|13.983360|12.511142|7.531659|36.858105| |2.839964|3.641325|4.303277|6.165006|10.225730|12.756563|7.337085|7.049058|0.114583|5.210845|3.865080|4.294874|5.733200|4.288866|3.489044|3.406895|4.022028|5.382737|4.993129|2.412027|2.087270|2.378030|36.858105| |17.557274|8.917062|6.765690|4.660827|5.486432|3.117287|2.912212|4.630663|0.089386|4.346515|5.926434|6.843512|2.396173|2.201319|1.905018|1.784988|1.885187|2.167794|2.827690|1.482367|1.355438|1.427250|2.693405|0.500000| |17.638753|8.818142|5.537381|4.159536|5.377067|3.097611|3.036960|5.084956|0.102053|4.685737|7.149201|9.728087|2.512040|2.372875|2.037947|1.869236|1.935673|2.213188|2.950875|1.562493|1.419495|1.501936|2.594974|0.301509|0.500000| |17.563858|8.914992|6.841509|4.683821|5.484094|3.114425|2.902042|4.606761|0.088553|4.327220|5.875934|6.753799|2.387071|2.240225|1.928755|1.778619|1.850061|2.116954|2.814667|1.489351|1.350982|1.452615|2.700810|0.302318|0.301533|0.500000| |7.060810|8.773132|17.753648|9.130147|7.836318|4.148515|3.462983|5.108741|0.091285|5.049930|5.642100|5.560049|2.734526|2.433938|2.073434|1.952045|2.098698|2.470084|3.056751|1.581748|1.429270|1.547194|3.732998|0.192601|0.140963|0.196752|0.500000| |4.090811|5.566925|8.916923|17.804444|12.452910|6.890880|4.745466|6.130499|0.102077|5.785307|4.925367|4.917347|3.570365|2.994034|2.498744|2.381539|2.646053|3.247156|3.651732|1.844023|1.642475|1.813414|6.869840|0.108773|0.095474|0.109426|0.214789|0.500000| |6.154993|6.694881|4.571109|4.029945|6.074879|3.631892|3.905871|7.320905|0.162421|6.210881|9.376164|25.899948|3.216560|3.033644|2.547971|2.304219|2.382758|2.762214|3.571632|1.873367|1.688018|1.755119|2.856444|0.147529|0.208991|0.131915|0.106592|0.091494|0.500000| |6.088149|6.657405|4.559812|4.029828|6.088986|3.644093|3.923266|7.375935|0.162598|6.242610|9.375711|25.895583|3.229363|3.169910|2.629648|2.311308|2.334763|2.686278|3.574581|1.901510|1.692055|1.812130|2.868891|0.132114|0.207765|0.143616|0.106257|0.091489|0.324858|0.500000| |2.533435|3.045262|2.909851|3.277662|5.740460|4.964292|7.059336|8.935617|0.192456|4.694273|3.746880|5.102637|8.899360|17.699631|8.984744|5.656558|4.967229|5.646497|7.471452|3.844586|2.989022|3.651110|3.985468|0.063825|0.070556|0.066374|0.069863|0.083334|0.090360|0.098976|0.500000| |1.928837|2.213209|2.150179|2.376570|3.873217|3.314689|4.136065|5.108839|0.110232|3.007920|2.574844|3.564553|5.642502|8.980537|17.784040|8.849739|5.623717|4.954513|12.417960|7.141460|4.636182|6.352592|2.996094|0.049891|0.053946|0.051015|0.053521|0.062762|0.066686|0.070015|0.219035|0.500000| |1.822994|2.112262|2.155192|2.468648|3.951938|3.601433|4.113423|4.552594|0.090402|2.825128|2.364882|3.091302|5.624631|4.971091|5.654906|8.949427|17.749314|8.921169|13.594981|4.862004|4.190023|4.082682|3.612257|0.048899|0.049606|0.047608|0.054273|0.067941|0.060042|0.058209|0.107814|0.124019|0.500000| |2.317724|2.812917|2.938880|3.555539|6.055157|6.183082|7.020366|6.728145|0.122951|4.109123|3.194850|3.963648|8.872783|5.651920|4.949401|5.642363|8.996611|17.719434|7.655691|3.310265|2.846245|2.996277|5.989750|0.062089|0.061866|0.059587|0.071912|0.097326|0.076016|0.072259|0.123902|0.107556|0.215761|0.500000| |1.620426|1.814831|1.769495|1.926263|3.033567|2.533694|2.991452|3.769476|0.081166|2.326929|2.059913|2.872377|3.822986|4.767060|7.164014|7.288087|4.819438|3.853299|16.510720|17.574450|8.932478|8.833860|2.377872|0.042604|0.045454|0.042904|0.044832|0.051534|0.055335|0.056469|0.117921|0.246633|0.120062|0.089150|0.500000| |1.360173|1.506752|1.501819|1.637489|2.502224|2.087229|2.323749|2.875018|0.059849|1.853928|1.658477|2.262112|2.832154|3.076279|3.915394|4.844053|4.039395|3.138253|13.015519|8.853518|17.574043|6.858935|2.066392|0.036369|0.037742|0.036190|0.038715|0.044837|0.044315|0.044291|0.075899|0.110411|0.118646|0.078042|0.174284|0.500000| |1.343768|1.477172|1.453537|1.566271|2.392536|1.961059|2.204904|2.801829|0.059335|1.803851|1.634062|2.265652|2.648311|2.991438|3.815824|4.247876|3.409444|2.786848|10.250997|8.862969|17.567620|6.851120|1.901788|0.035756|0.037607|0.035808|0.037448|0.042484|0.044365|0.044774|0.076248|0.115815|0.094371|0.068788|0.213166|0.300600|0.500000| |1.431799|1.583884|1.555877|1.683632|2.595804|2.143495|2.442567|3.087045|0.065672|1.963780|1.764997|2.448302|2.992291|3.296417|4.233014|5.115736|4.168236|3.269222|13.075699|8.847434|17.584617|5.493764|2.060849|0.038257|0.040058|0.037807|0.039880|0.045516|0.048225|0.047750|0.081332|0.120321|0.118577|0.080485|0.215539|0.300910|0.300619|0.500000| |1.604475|1.810516|1.808646|2.001726|3.125402|2.669783|3.034370|3.662774|0.075412|2.311579|2.019082|2.726478|3.827862|4.723790|6.572415|6.395003|4.577967|3.801157|12.507861|8.758738|5.476579|17.574057|2.619165|0.041994|0.044358|0.043109|0.046059|0.054540|0.051729|0.054092|0.118947|0.213990|0.113527|0.088467|0.209788|0.140564|0.139798|0.122928|0.500000| |1.426357|1.581342|1.567733|1.704818|2.614750|2.169401|2.431570|3.038419|0.063461|1.952575|1.748857|2.396139|2.940541|3.483461|4.548270|4.620508|3.536797|2.965676|10.085840|8.852385|6.817499|17.563339|2.123050|0.037554|0.039702|0.038368|0.040295|0.046410|0.046066|0.047816|0.090542|0.148923|0.092706|0.071621|0.212375|0.167888|0.202978|0.139980|0.301542|0.500000| |1.439860|1.610089|1.620851|1.788225|2.743590|2.328399|2.575372|3.112772|0.063711|2.004979|1.769875|2.380596|3.172366|3.584936|4.668272|5.369628|4.226095|3.375864|12.628553|8.858650|6.913305|17.570615|2.344186|0.038114|0.039696|0.038673|0.041693|0.049266|0.045816|0.047006|0.089147|0.136419|0.114880|0.081766|0.173459|0.206588|0.170673|0.141163|0.301429|0.300772|0.500000| |2.840434|3.601489|4.385640|6.254430|9.197827|8.905271|5.771098|6.127037|0.101887|4.739964|3.687985|4.080433|4.652351|3.788613|3.138756|3.012548|3.402948|4.263443|4.515022|2.234414|1.940087|2.247997|17.552042|0.074273|0.071407|0.076847|0.108218|0.208050|0.074958|0.077419|0.101711|0.076992|0.085786|0.125524|0.061279|0.053419|0.049632|0.052807|0.069159|0.056345|0.061667|0.500000| |2.487781|3.091399|3.490955|4.608574|7.605931|9.012029|6.913948|6.392619|0.108193|4.383028|3.339440|3.882186|6.419392|4.739553|3.942904|3.956965|4.810352|6.477621|5.713459|2.699974|2.306418|2.679423|17.633210|0.065653|0.064356|0.065950|0.085775|0.137465|0.072174|0.072731|0.116952|0.092107|0.118943|0.196765|0.072781|0.063865|0.057787|0.062722|0.082578|0.065348|0.074011|0.302419|0.500000| |2.782033|3.513058|4.241741|5.983799|8.911479|8.868375|5.815445|6.085131|0.101815|4.648674|3.614813|4.024938|4.750588|3.621214|3.059031|3.077053|3.696104|4.813084|4.618394|2.229089|1.968596|2.177013|17.549422|0.075074|0.070075|0.073049|0.104843|0.197078|0.076141|0.074188|0.093087|0.073621|0.095831|0.159673|0.060761|0.054508|0.049823|0.054425|0.065416|0.054262|0.060136|0.300562|0.301642|0.500000| 931.476234 -5570.728798 2128.575135 -129.398630 -2640.076059 1707.590715 -932.485344 2.001083 4061FFFFFFFFFFE9 4310EDABD69DE0FD 429B417BB6EE1822 41325D5000000000 B7C16C2614EA0800 42572378BE3B8000