Version2.4 2021-05-20T05:43:37Z 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 2954.5165700492 -1935.3046423 1-A 18905.3966 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 -15.35811 -15.35811 -11.08771 -11.08770 -11.08617 -11.08617 -11.06732 -11.06670 -11.05448 -11.05448 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1353.50 1366.55 1451.47 1451.52 1539.91 1540.29 1578.13 1578.16 1635.16 1635.79 1652.98 1659.63 1668.50 1684.57 1686.84 1718.39 1719.38 1746.85 1762.01 1767.90 1793.77 1794.65 1800.76 1808.74 1810.15 1819.92 1869.97 1869.98 1887.72 1896.15 1949.00 1966.82 1967.04 2008.27 2011.42 2047.19 2047.35 2073.17 2091.61 2102.22 2114.73 2204.61 2204.63 2259.97 2262.03 2262.29 2307.76 2312.98 2330.28 2339.07 2344.01 2344.09 2369.86 2369.86 2412.56 2424.86 2425.01 2426.18 2479.29 2486.90 2567.32 2576.79 2581.71 2584.22 4521.12 4533.08 4575.49 4575.52 4597.41 4597.52 4634.84 4657.68 4659.42 4659.50 4674.45 4674.54 4711.99 4712.08 4770.15 4770.21 4809.51 4809.72 4874.17 4874.26 4881.88 4881.92 5356.56 5356.63 0.443650 0.471084 0.472028 0.379103 -1934.860992 -1934.833558 -1934.832614 -1934.925539 3.116720D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE CCO[P@](=O)(c1ccccc1NCCNc2ccccc2[P@](=O)([O-])OCC)[O-] C13809828 RHF 6-31G(d) (6D,10F) C1 426.110964 |X|Y|Z| 58.412282 32.904684 120.044324 61.333984 16 6 7 14 2 |36.858105| |12.535448|36.858105| |8.048949|13.639305|73.516695| |4.847881|7.278803|20.524298|332.344906| |4.190951|5.836712|13.312255|80.501320|73.516695| |3.862834|4.795641|12.827389|65.049089|12.525957|36.858105| |3.338415|3.917641|9.672096|43.105272|11.361300|13.768030|36.858105| |2.810381|3.129238|7.211871|29.128946|7.768817|7.831231|13.695806|36.858105| |2.669761|2.924805|6.595262|25.790062|6.459546|6.831550|8.008768|13.803113|36.858105| |2.904912|3.227107|7.342395|28.732572|6.625009|7.867830|6.920980|7.914851|13.750306|36.858105| |3.497572|4.108939|9.953386|41.548473|8.429481|13.438422|7.899610|6.766297|7.861106|13.607492|36.858105| |3.640973|4.303975|9.706104|38.000597|7.479246|7.868409|5.189854|4.545321|5.169300|7.871663|13.847128|53.358707| |3.008067|3.366316|6.988727|26.164681|5.702049|5.073382|3.907242|3.726294|4.462029|6.600201|7.715506|17.980362|36.858105| 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|1.842479|1.950305|3.715991|13.622472|3.362638|2.412038|2.157438|2.191808|2.533912|2.998642|2.907444|4.526053|4.422423|4.681410|9.042012|5.976747|4.178483|3.566970|3.740359|4.884860|7.016887|80.032258|13.086489|73.516695| |1.824088|1.862680|3.487450|12.200384|3.025470|2.126819|1.919555|1.948867|2.225681|2.582158|2.512619|3.880218|3.599819|3.930637|7.429973|5.598445|4.130052|3.709935|4.056917|5.441014|7.215498|72.154909|13.312418|13.396670|73.516695| |1.721005|1.750129|3.310866|11.605769|2.906056|2.062509|1.895414|1.962118|2.265189|2.583531|2.433908|3.634141|3.306112|3.365144|5.855970|4.108202|3.226761|2.924754|3.129433|3.918042|4.795484|45.493519|10.379068|11.306960|24.247647|36.858105| |1.724189|1.720929|3.242133|11.133568|2.799558|1.973064|1.827775|1.896036|2.173887|2.444050|2.300658|3.390842|2.980263|3.007079|4.954184|3.497046|2.904639|2.669737|2.810558|3.338708|3.862730|30.299369|7.451534|7.684169|14.309168|12.535449|36.858105| |4.322691|6.361328|13.396770|80.032022|13.086439|7.016980|4.884978|3.740459|3.567063|4.178588|5.976824|9.042093|4.681444|4.422209|4.525925|2.907320|2.998421|2.533759|2.191722|2.157383|2.411975|13.622191|3.362646|4.244133|3.715639|1.949824|1.841981|73.516695| |17.494794|8.810546|10.208391|25.002136|6.400051|3.213410|2.827673|2.428165|2.322252|2.513224|2.963822|4.258290|2.676306|2.727706|3.163775|2.194908|2.371113|2.147993|1.870152|1.781124|1.895748|10.609660|2.691604|3.085846|3.081393|1.627728|1.633267|6.704552|0.500000| |17.547681|8.843927|12.876965|28.358162|7.411868|3.772793|3.416404|2.888660|2.688477|2.840515|3.334722|4.514947|2.754612|2.660641|3.080009|2.083150|2.177399|1.951823|1.728589|1.681014|1.813425|10.408505|2.631638|3.072780|3.044948|1.635719|1.647618|6.798194|0.299760|0.500000| |17.557047|8.854734|12.911160|28.277769|6.656209|3.891933|3.310631|2.850747|2.784982|3.094688|3.707916|5.390912|3.310835|3.296057|3.736998|2.516882|2.665952|2.342941|2.034104|1.966770|2.139180|12.017995|2.993718|3.519444|3.545629|1.875679|1.892936|7.381242|0.299858|0.301128|0.500000| |8.862136|17.513762|16.549744|41.847418|11.318442|4.293195|3.690513|2.942540|2.690894|2.887402|3.579542|4.954581|2.918945|2.866844|3.222759|2.184923|2.318095|2.067881|1.808481|1.744160|1.879725|10.651106|2.697085|3.181349|3.016765|1.601681|1.571618|10.269115|0.212103|0.212283|0.173519|0.500000| |8.844655|17.564927|16.587418|41.578316|9.067942|4.467277|3.556057|2.900649|2.785479|3.152493|4.048995|6.182245|3.603997|3.710794|3.997094|2.700710|2.935647|2.550799|2.166906|2.068994|2.249003|12.388205|3.089568|3.683060|3.498786|1.823539|1.778770|12.702406|0.211967|0.173297|0.211666|0.301892|0.500000| |3.341411|3.950843|9.479913|42.376481|13.655839|9.051194|17.733318|8.887923|5.671936|4.978430|5.648411|5.734218|3.277342|2.747355|3.164118|2.026894|1.979043|1.739554|1.589958|1.614826|1.796661|10.940034|2.754897|3.446182|3.095979|1.715898|1.661832|8.226060|0.079181|0.097036|0.089092|0.107981|0.097305|0.500000| |2.537833|2.773725|6.160238|24.249437|6.880101|5.596461|8.858112|17.686481|8.885010|5.624978|4.894037|4.921833|3.089909|2.511957|3.025906|1.922759|1.822535|1.609807|1.503165|1.558001|1.745877|11.042037|2.787352|3.525866|3.166525|1.806670|1.756303|5.635134|0.061742|0.073512|0.070821|0.073918|0.071149|0.213195|0.500000| |2.356360|2.525746|5.491021|20.906065|5.387554|4.926339|5.662351|8.914237|17.662661|8.959010|5.619443|5.706115|3.899950|2.973818|3.673221|2.258605|2.062198|1.795201|1.693469|1.797333|2.063768|13.507041|3.342383|4.440912|3.925610|2.294039|2.209849|5.300006|0.057779|0.066167|0.068458|0.065099|0.067229|0.124120|0.213525|0.500000| |2.655263|2.886159|6.280811|23.756424|5.563238|5.602590|4.979455|5.654530|8.964822|17.746675|8.866010|9.731097|7.460132|4.691947|5.593531|3.169495|2.784187|2.321002|2.158797|2.325051|2.787436|18.130532|4.259109|6.195797|5.256533|2.997438|2.798981|6.492095|0.064838|0.071505|0.079637|0.071703|0.079832|0.107999|0.124210|0.218146|0.500000| |3.893731|4.897734|10.796062|45.394428|8.376536|7.533572|4.894773|4.073942|4.326935|5.856745|9.553004|25.848664|9.092143|7.471274|6.555618|3.827347|3.749068|2.977947|2.561283|2.588766|3.033377|17.121066|4.057874|5.478509|4.693004|2.439790|2.274813|17.040858|0.093485|0.096109|0.114634|0.114637|0.150673|0.115787|0.092276|0.099136|0.146555|0.500000| |2.921841|3.138205|6.496927|23.075796|5.175911|4.579765|3.708839|3.685846|4.573979|6.732996|6.817377|12.461453|17.553467|8.954449|9.932403|4.833440|4.041088|3.140282|2.835332|3.075334|3.894801|23.794650|5.230478|7.968974|7.011811|3.709475|3.409604|6.913122|0.072105|0.075324|0.091076|0.075466|0.091211|0.086308|0.085650|0.114404|0.235536|0.180836|0.500000| |2.617929|2.939264|6.054139|23.722127|5.379220|4.673031|3.767551|3.703510|4.518570|6.522401|6.825969|12.268788|17.447453|8.861727|9.637881|4.766281|3.955252|3.096240|2.817791|3.074781|3.896975|24.151822|5.377950|8.810307|6.385614|3.357866|2.928706|7.535625|0.065500|0.067609|0.078237|0.072829|0.086592|0.087955|0.086062|0.112175|0.215072|0.197581|0.302505|0.500000| |2.929959|3.359383|6.386637|24.151855|5.377773|3.896844|3.074676|2.817708|3.096158|3.955166|4.766118|9.637768|8.861717|17.447523|12.269110|6.826219|6.522707|4.518781|3.703652|3.767670|4.673126|23.721580|5.379263|7.535256|6.053558|2.938436|2.617249|8.809883|0.075263|0.072228|0.087523|0.082202|0.107214|0.076226|0.067604|0.076979|0.113978|0.217756|0.174540|0.212673|0.500000| |3.411469|3.711396|7.013182|23.795168|5.230531|3.894868|3.075389|2.835399|3.140359|4.041189|4.833527|9.932541|8.954409|17.553333|12.461190|6.816879|6.732405|4.573686|3.685648|3.708667|4.579527|23.074822|5.175739|6.913141|6.496168|3.137250|2.920943|7.968197|0.086534|0.082666|0.107916|0.086954|0.117847|0.075901|0.067936|0.078209|0.117609|0.200166|0.214631|0.174539|0.302506|0.500000| |2.275587|2.440555|4.693565|17.121302|4.057834|3.033424|2.588803|2.561351|2.978077|3.749295|3.827473|6.555762|7.471708|9.091923|25.848674|9.552826|5.856581|4.326840|4.073861|4.894700|7.533457|45.392836|8.376423|17.040706|10.794940|4.895942|3.892739|5.478358|0.058835|0.058255|0.068941|0.060828|0.073263|0.063639|0.062700|0.078503|0.121402|0.121675|0.200197|0.217759|0.197560|0.180840|0.500000| |2.800321|2.998722|5.257181|18.130163|4.258971|2.787372|2.325009|2.158778|2.320992|2.784176|3.169435|5.593431|4.691907|7.460108|9.731456|8.866042|17.746637|8.964800|5.654523|4.979471|5.602581|23.756208|5.563200|6.491955|6.280695|2.885770|2.654937|6.195097|0.075358|0.067980|0.085123|0.073708|0.097198|0.059578|0.053444|0.059426|0.080426|0.121390|0.117607|0.113979|0.215080|0.235518|0.146552|0.500000| |2.210674|2.294770|3.925942|13.506863|3.342303|2.063736|1.797310|1.693458|1.795197|2.062194|2.258579|3.673188|2.973809|3.899948|5.706195|5.619425|8.959044|17.662648|8.914221|5.662354|4.926319|20.906036|5.387519|5.299876|5.491165|2.525711|2.356347|4.440600|0.061555|0.054795|0.065681|0.058504|0.072344|0.047028|0.042930|0.046944|0.059426|0.078499|0.078208|0.076981|0.112180|0.114398|0.099134|0.218145|0.500000| |1.756812|1.807123|3.166740|11.042006|2.787314|1.745866|1.557993|1.503165|1.609812|1.822543|1.922752|3.025893|2.511956|3.089898|4.921850|4.894014|5.624978|8.884975|17.686502|8.858113|5.596446|24.249666|6.880078|5.635006|6.160653|2.773997|2.538086|3.525739|0.048516|0.044684|0.051976|0.046658|0.055138|0.040714|0.038520|0.042931|0.053445|0.062699|0.067934|0.067606|0.086065|0.085646|0.092275|0.124209|0.213524|0.500000| |1.662279|1.716305|3.096196|10.940097|2.754878|1.796663|1.614828|1.589968|1.739573|1.979068|2.026902|3.164116|2.747362|3.277324|5.734189|5.648396|4.978448|5.671961|8.887985|17.733297|9.051184|42.377395|13.655543|8.225863|9.481014|3.951647|3.341974|3.446122|0.045047|0.042816|0.049429|0.044171|0.051522|0.041690|0.040714|0.047028|0.059579|0.063639|0.075900|0.076228|0.087957|0.086305|0.115786|0.107999|0.124121|0.213197|0.500000| |1.778666|1.823342|3.497800|12.383919|3.088605|2.248093|2.068232|2.166104|2.549704|2.934131|2.699390|3.994948|3.708304|3.601982|6.178509|4.047597|3.151677|2.785064|2.900472|3.555976|4.466540|41.578207|9.070350|12.699454|16.587368|17.564777|8.844708|3.681701|0.046338|0.047097|0.053787|0.046289|0.052554|0.051505|0.055120|0.072314|0.097138|0.073229|0.117757|0.107138|0.086551|0.091167|0.150579|0.079809|0.067220|0.071148|0.097313|0.500000| |1.571701|1.601704|3.016307|10.648857|2.696541|1.879215|1.743687|1.807944|2.067168|2.317240|2.184226|3.221741|2.865777|2.918166|4.953251|3.579284|2.887371|2.691122|2.943074|3.691379|4.293546|41.850150|11.323452|10.266367|16.549840|17.513851|8.862111|3.180677|0.041502|0.041640|0.047163|0.041059|0.046295|0.044160|0.046645|0.058483|0.073677|0.060811|0.086916|0.082168|0.072813|0.075449|0.114603|0.071699|0.065104|0.073935|0.108020|0.301890|0.500000| |1.633101|1.627500|3.080449|10.606017|2.690760|1.894959|1.780393|1.869323|2.146890|2.369804|2.193850|3.162272|2.726281|2.675282|4.256810|2.963326|2.512929|2.322196|2.428309|2.827916|3.213306|25.002349|6.401124|6.703829|10.208352|8.810526|17.494784|3.084795|0.042905|0.043727|0.049548|0.041496|0.046336|0.045031|0.048495|0.061522|0.075310|0.058810|0.086478|0.075224|0.065479|0.072079|0.093457|0.064828|0.057778|0.061748|0.079196|0.211969|0.212101|0.500000| 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