Version2.4 2021-05-20T03:57:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCO[P@](=O)(c1ccccc1NCCNc2ccccc2[P@](=O)([O-])OCC)[O-] C13809828 RHF 6-31G(d) (6D,7F) CCO[P@](=O)(c1ccccc1NCCNc2ccccc2[P@](=O)([O-])OCC)[O-] C01[X(C18H24N2O6P2)] 150 C1 476 CCO[P@](=O)(c1ccccc1NCCNc1ccccc1[P@@](=O)(OCC)[O-])[O-] CCO[P@](=O)(c1ccccc1NCCNc1ccccc1[P@@](=O)(OCC)[O-])[O-] CCO[P]([O-])(=O)c1ccccc1NCCNc2ccccc2[P]([O-])(=O)OCC InChIKey=KLUSQVIDIKLAQL-UHFFFAOYSA-L InChI=1S/C18H26N2O6P2/c1-3-25-27(21,22)17-11-7-5-9-15(17)19-13-14-20-16-10-6-8-12-18(16)28(23,24)26-4-2/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,21,22)(H,23,24)/p-2 InChI=1/C18H26N2O6P2/c1-3-25-27(21,22)17-11-7-5-9-15(17)19-13-14-20-16-10-6-8-12-18(16)28(23,24)26-4-2/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,21,22)(H,23,24)/p-2/fC18H24N2O6P2/q-2 CCO[P@](=O)(c1ccccc1NCCNc2ccccc2[P@](=O)([O-])OCC)[O-] C01[X(C18H24N2O6P2)] 150 C01 476 CCO[P@](=O)(c1ccccc1NCCNc1ccccc1[P@@](=O)(OCC)[O-])[O-] CCO[P@]([O])(=O)[C]1[CH][CH][CH][CH][C]1NCCN[C]1[CH][CH][CH][CH][C]1[P@@]([O])(=O)OCC CCO[P]([O])(=O)[C]1[CH][CH][CH][CH][C]1NCCN[C]2[CH][CH][CH][CH][C]2[P]([O])(=O)OCC InChIKey=HNSCUQMPHRISGK-UHFFFAOYSA-N InChI=1S/C18H24N2O6P2/c1-3-25-27(21,22)17-11-7-5-9-15(17)19-13-14-20-16-10-6-8-12-18(16)28(23,24)26-4-2/h5-12,19-20H,3-4,13-14H2,1-2H3 InChI=1/C18H24N2O6P2/c1-3-25-27(21,22)17-11-7-5-9-15(17)19-13-14-20-16-10-6-8-12-18(16)28(23,24)26-4-2/h5-12,19-20H,3-4,13-14H2,1-2H3 2954.5127993026 -1935.3046423 1-A 18905.5601 113 363 476 |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|A|A|A|A|A|A|A|A| -79.80590 -79.80590 -20.34670 -20.34670 -20.25691 -20.25690 -20.25312 -20.25312 -15.35812 -15.35811 -11.08771 -11.08771 -11.08617 -11.08617 -11.06733 -11.06671 -11.05448 -11.05447 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61.337683 16 6 7 14 2 |36.858105| |12.535446|36.858105| |8.048934|13.639256|73.516695| |4.847873|7.278814|20.524159|332.344906| |4.190971|5.836861|13.312208|80.501131|73.516695| |3.862864|4.795672|12.827634|65.049476|12.525949|36.858105| |3.338574|3.917811|9.672675|43.105343|11.361113|13.768073|36.858105| |2.810544|3.129376|7.212284|29.128935|7.768707|7.831199|13.695764|36.858105| |2.669901|2.924906|6.595594|25.790083|6.459484|6.831531|8.008775|13.803090|36.858105| |2.904991|3.227146|7.342616|28.732469|6.624949|7.867745|6.920958|7.914819|13.750343|36.858105| |3.497537|4.108868|9.953347|41.548424|8.429463|13.438260|7.899592|6.766261|7.861088|13.607328|36.858105| |3.640588|4.303512|9.705138|38.000204|7.479280|7.868471|5.189920|4.545386|5.169417|7.871922|13.847899|53.358707| |3.007928|3.366125|6.988485|26.164230|5.701992|5.073313|3.907216|3.726276|4.462024|6.600185|7.715456|17.980722|36.858105| 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|1.828173|1.895796|3.412685|12.030150|2.994550|1.964205|1.742998|1.702163|1.863622|2.147879|2.230812|3.556734|3.125435|3.907188|7.064011|7.899539|6.921010|8.008820|13.695864|36.858105| |1.973546|2.062972|3.781222|13.415630|3.288833|2.237310|1.964210|1.926450|2.144943|2.525825|2.610732|4.247165|3.943184|5.073300|10.709827|13.438315|7.867811|6.831562|7.831167|13.767943|36.858105| |1.781803|1.857308|3.470554|12.443135|3.088826|2.146495|1.924823|1.936920|2.196548|2.558240|2.527903|3.950440|3.704570|4.186273|8.275537|6.647780|4.597222|4.126448|4.660673|6.896946|10.408052|332.344906| |1.575077|1.634941|3.025620|10.859104|2.743593|1.849958|1.684430|1.697509|1.896859|2.152649|2.124591|3.241937|2.894079|3.207351|5.726236|4.741517|3.726516|3.633443|4.369868|6.390520|7.045684|80.500793|73.516695| |1.842417|1.950212|3.715898|13.622101|3.362562|2.412006|2.157421|2.191803|2.533921|2.998655|2.907434|4.526093|4.422410|4.681424|9.042320|5.976907|4.178565|3.567038|3.740406|4.884915|7.017016|80.031745|13.086431|73.516695| |1.824228|1.862804|3.487717|12.201192|3.025635|2.126936|1.919638|1.948928|2.225744|2.582268|2.512773|3.880536|3.600191|3.930950|7.430462|5.598682|4.130134|3.709976|4.056902|5.440929|7.215576|72.154009|13.312413|13.396411|73.516695| |1.721065|1.750145|3.310891|11.605552|2.905988|2.062422|1.895323|1.961992|2.265008|2.583327|2.433779|3.634004|3.305963|3.364950|5.855422|4.107986|3.226621|2.924713|3.129460|3.918118|4.795406|45.494214|10.380775|11.305472|24.247662|36.858105| |1.724358|1.721048|3.242326|11.133861|2.799600|1.973050|1.827738|1.895952|2.173749|2.443918|2.300614|3.390836|2.980269|3.007007|4.953857|3.496899|2.904516|2.669681|2.810547|3.338713|3.862654|30.299428|7.452193|7.683648|14.309123|12.535433|36.858105| |4.322719|6.361302|13.396850|80.031653|13.086366|7.016867|4.884836|3.740347|3.566966|4.178479|5.976777|9.042377|4.681361|4.422557|4.526144|2.907475|2.998715|2.533963|2.191815|2.157429|2.412023|13.622128|3.362545|4.243934|3.715917|1.949789|1.842046|73.516695| |17.494790|8.810549|10.208377|25.002142|6.400130|3.213426|2.827786|2.428284|2.322349|2.513270|2.963782|4.257873|2.676166|2.727350|3.163476|2.194656|2.370673|2.147599|1.869896|1.780953|1.895596|10.609371|2.691501|3.085705|3.081601|1.627782|1.633428|6.704570|0.500000| |17.547697|8.843932|12.876974|28.358018|7.411809|3.772861|3.416625|2.888893|2.688676|2.840646|3.334737|4.514577|2.754538|2.660373|3.079796|2.082973|2.177083|1.951547|1.728411|1.680901|1.813329|10.408485|2.631610|3.072732|3.045193|1.635786|1.647779|6.798200|0.299760|0.500000| |17.557058|8.854724|12.911105|28.277738|6.656206|3.891929|3.310752|2.850889|2.785120|3.094768|3.707853|5.390225|3.310671|3.295538|3.736603|2.516572|2.665397|2.342491|2.033830|1.966594|2.139020|12.017880|2.993665|3.519347|3.545949|1.875769|1.893157|7.381381|0.299858|0.301128|0.500000| |8.862140|17.513785|16.549748|41.847347|11.318897|4.293258|3.690698|2.942683|2.690990|2.887442|3.579510|4.954205|2.918805|2.866632|3.222592|2.184794|2.317908|2.067716|1.808357|1.744063|1.879633|10.650832|2.696973|3.181192|3.016936|1.601686|1.571709|10.268805|0.212103|0.212283|0.173519|0.500000| |8.844646|17.564961|16.587425|41.578884|9.068314|4.467250|3.556137|2.900708|2.785509|3.152461|4.048859|6.181457|3.603698|3.710329|3.996765|2.700473|2.935304|2.550526|2.166714|2.068841|2.248846|12.387694|3.089390|3.682793|3.498991|1.823537|1.778884|12.702579|0.211967|0.173297|0.211666|0.301892|0.500000| |3.341600|3.951067|9.480522|42.376553|13.655492|9.051234|17.733315|8.887921|5.671939|4.978417|5.648402|5.734261|3.277319|2.747387|3.164130|2.026908|1.979062|1.739569|1.589962|1.614827|1.796665|10.940073|2.754881|3.446145|3.096109|1.715828|1.661812|8.225828|0.079185|0.097043|0.089096|0.107988|0.097308|0.500000| |2.537999|2.773862|6.160587|24.249432|6.880001|5.596448|8.858084|17.686484|8.884988|5.624964|4.894018|4.921889|3.089897|2.511964|3.025886|1.922756|1.822527|1.609803|1.503159|1.557996|1.745873|11.042086|2.787359|3.525862|3.166601|1.806555|1.756218|5.634975|0.061745|0.073519|0.070825|0.073923|0.071151|0.213195|0.500000| |2.356495|2.525838|5.491288|20.906076|5.387505|4.926328|5.662356|8.914253|17.662650|8.959035|5.619430|5.706221|3.899949|2.973800|3.673153|2.258579|2.062161|1.795178|1.693449|1.797318|2.063753|13.507127|3.342418|4.440948|3.925667|2.293822|2.209655|5.299868|0.057781|0.066172|0.068462|0.065101|0.067230|0.124120|0.213526|0.500000| |2.655331|2.886184|6.280971|23.756365|5.563198|5.602551|4.979440|5.654502|8.964778|17.746652|8.865973|9.731415|7.460181|4.691875|5.593370|3.169443|2.784115|2.320960|2.158765|2.325028|2.787413|18.130784|4.259171|6.195878|5.256736|2.997137|2.798762|6.491954|0.064839|0.071508|0.079640|0.071704|0.079831|0.107998|0.124209|0.218144|0.500000| |3.893479|4.897330|10.795323|45.393771|8.376536|7.533403|4.894693|4.073865|4.326846|5.856567|9.552747|25.849005|9.091707|7.471869|6.555864|3.827486|3.749278|2.978069|2.561332|2.588792|3.033414|17.121129|4.057800|5.478320|4.693398|2.439719|2.274862|17.041428|0.093479|0.096105|0.114626|0.114630|0.150657|0.115786|0.092275|0.099134|0.146551|0.500000| |2.922020|3.138347|6.497278|23.076367|5.175957|4.579658|3.708713|3.685625|4.573546|6.732061|6.816948|12.461332|17.553282|8.954289|9.931969|4.833448|4.041059|3.140298|2.835349|3.075361|3.894839|23.795268|5.230563|7.968750|7.012674|3.709273|3.409624|6.913407|0.072109|0.075329|0.091083|0.075469|0.091214|0.086306|0.085645|0.114392|0.235481|0.180843|0.500000| |2.617757|2.938972|6.053713|23.719992|5.378865|4.672855|3.767521|3.703609|4.518887|6.523080|6.826048|12.269100|17.447515|8.861848|9.638452|4.766369|3.955259|3.096234|2.817773|3.074778|3.897017|24.152650|5.377982|8.810500|6.386329|3.357778|2.928765|7.534419|0.065495|0.067606|0.078233|0.072822|0.086579|0.087953|0.086064|0.112184|0.215117|0.197541|0.302506|0.500000| |2.929398|3.358808|6.385967|24.152395|5.378014|3.897072|3.074851|2.817865|3.096339|3.955412|4.766471|9.638467|8.861827|17.447522|12.268960|6.825734|6.522312|4.518518|3.703402|3.767414|4.672811|23.720745|5.378959|7.535048|6.053721|2.938228|2.617151|8.810450|0.075248|0.072217|0.087503|0.082191|0.107189|0.076230|0.067608|0.076983|0.113984|0.217771|0.174539|0.212670|0.500000| |3.410981|3.711095|7.012712|23.796300|5.230759|3.894839|3.075339|2.835302|3.140206|4.040946|4.833368|9.931948|8.954330|17.553386|12.461368|6.817190|6.732525|4.573797|3.685736|3.708783|4.579715|23.075925|5.175883|6.913296|6.496887|3.137167|2.920943|7.969639|0.086522|0.082655|0.107894|0.086950|0.117839|0.075901|0.067934|0.078205|0.117600|0.200200|0.214633|0.174539|0.302506|0.500000| |2.275440|2.440400|4.693385|17.121108|4.057820|3.033405|2.588795|2.561342|2.978064|3.749270|3.827460|6.555807|7.471631|9.091797|25.848547|9.552818|5.856555|4.326846|4.073842|4.894674|7.533422|45.393836|8.376457|17.041382|10.795443|4.895314|3.892421|5.478315|0.058831|0.058252|0.068936|0.060824|0.073257|0.063639|0.062700|0.078503|0.121401|0.121674|0.200181|0.217773|0.197555|0.180839|0.500000| |2.799661|2.998286|5.256672|18.130966|4.259218|2.787411|2.325029|2.158767|2.320955|2.784118|3.169433|5.593344|4.691856|7.460012|9.731364|8.865976|17.746559|8.964840|5.654491|4.979460|5.602583|23.756450|5.563177|6.492077|6.280818|2.885612|2.654796|6.196112|0.075339|0.067966|0.085097|0.073701|0.097183|0.059579|0.053444|0.059424|0.080424|0.121402|0.117605|0.113979|0.215080|0.235510|0.146551|0.500000| |2.210242|2.294501|3.925651|13.507231|3.342443|2.063756|1.797322|1.693454|1.795180|2.062170|2.258580|3.673152|2.973798|3.899922|5.706218|5.619424|8.959149|17.662607|8.914170|5.662366|4.926342|20.906207|5.387482|5.299966|5.491213|2.525675|2.356298|4.441050|0.061541|0.054785|0.065665|0.058499|0.072335|0.047028|0.042930|0.046943|0.059425|0.078503|0.078208|0.076981|0.112175|0.114399|0.099135|0.218147|0.500000| |1.756613|1.806983|3.166589|11.042083|2.787360|1.745868|1.557994|1.503159|1.609800|1.822527|1.922748|3.025871|2.511946|3.089867|4.921858|4.893979|5.624978|8.884944|17.686553|8.858079|5.596424|24.249609|6.879957|5.635054|6.160579|2.774045|2.538093|3.525881|0.048509|0.044679|0.051969|0.046655|0.055133|0.040714|0.038519|0.042930|0.053444|0.062700|0.067935|0.067606|0.086060|0.085648|0.092274|0.124209|0.213524|0.500000| |1.662175|1.716216|3.096107|10.940071|2.754886|1.796661|1.614827|1.589965|1.739569|1.979063|2.026902|3.164118|2.747367|3.277304|5.734233|5.648381|4.978444|5.671956|8.887984|17.733297|9.051179|42.377251|13.655290|8.225952|9.480704|3.951859|3.342052|3.446151|0.045044|0.042814|0.049426|0.044169|0.051519|0.041690|0.040714|0.047028|0.059579|0.063639|0.075901|0.076228|0.087952|0.086307|0.115785|0.107999|0.124120|0.213195|0.500000| |1.778608|1.823228|3.497575|12.382762|3.088332|2.247831|2.068004|2.165847|2.549346|2.933665|2.699014|3.994406|3.707675|3.601333|6.177075|4.046958|3.151260|2.784822|2.900313|3.555821|4.466100|41.577775|9.071772|12.697189|16.587397|17.564704|8.844715|3.681322|0.046336|0.047096|0.053786|0.046286|0.052549|0.051500|0.055114|0.072304|0.097120|0.073219|0.117731|0.107124|0.086536|0.091153|0.150537|0.079798|0.067214|0.071145|0.097314|0.500000| |1.571740|1.601698|3.016275|10.648417|2.696417|1.879085|1.743551|1.807767|2.066925|2.316978|2.184051|3.221560|2.865586|2.918024|4.952969|3.579303|2.887414|2.691263|2.943339|3.691800|4.293818|41.852704|11.326812|10.264698|16.549939|17.513906|8.862076|3.180547|0.041503|0.041641|0.047165|0.041059|0.046294|0.044157|0.046640|0.058475|0.073667|0.060808|0.086908|0.082163|0.072809|0.075448|0.114591|0.071699|0.065107|0.073942|0.108038|0.301889|0.500000| |1.633208|1.627549|3.080493|10.605750|2.690670|1.894832|1.780252|1.869120|2.146597|2.369500|2.193664|3.162069|2.726101|2.675083|4.256371|2.963147|2.512783|2.322135|2.428312|2.827948|3.213238|25.002508|6.401853|6.703274|10.208336|8.810520|17.494786|3.084741|0.042908|0.043730|0.049553|0.041497|0.046337|0.045028|0.048490|0.061511|0.075298|0.058808|0.086471|0.075221|0.065474|0.072075|0.093446|0.064823|0.057776|0.061749|0.079199|0.211969|0.212100|0.500000| 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