Version2.4 2021-05-03T17:27:30Z 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 CCC(C)O[C@H]1C=C(C(O)=O)C[C@H](NC(N)=N)[C@@H]1NC(C)=O 129958 CHEMBL311059 RHF 6-31G(d) (6D,7F) CCC(C)O[C@H]1C=C(C(O)=O)C[C@H](NC(N)=N)[C@@H]1NC(C)=O C01[X(C14H24N4O4)] 132 C1 378 CCC(O[C@H]1C=C(C[C@@H]([C@@H]1NC(=O)C)NC(=N)N)C(=O)O)C CCC(O[C@H]1C=C(C[C@@H]([C@@H]1NC(=O)C)NC(=N)N)C(=O)O)C CCC(C)O[C@H]1C=C(C[C@H](NC(N)=N)[C@@H]1NC(C)=O)C(O)=O InChIKey=BKSBSWKRQZCHQR-MFMBNEFZSA-N InChI=1S/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7?,10-,11-,12-/m0/s1 InChI=1/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7?,10-,11-,12-/m0/s1/f/h15,17-18,20H,16H2 CCC(C)O[C@H]1C=C(C(O)=O)C[C@H](NC(N)=N)[C@@H]1NC(C)=O C01[X(C14H24N4O4)] 132 C01 378 CCC(O[C@H]1C=C(C[C@@H]([C@@H]1NC(=O)C)NC(=N)N)C(=O)O)C CC[C@H](O[C@H]1C=C(C[C@@H]([C@@H]1NC(=O)C)NC(=N)N)C(=O)O)C CC[C@@H](C)O[C@H]1C=C(C[C@H](NC(N)=N)[C@@H]1NC(C)=O)C(O)=O InChIKey=BKSBSWKRQZCHQR-VNLLXPHSSA-N InChI=1S/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7-,10+,11+,12+/m1/s1 InChI=1/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7-,10+,11+,12+/m1/s1/f/h15,17-18,20H,16H2 1971.3593934156 -1061.4045347 1-A 7454.3888 84 294 378 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.61456 -20.56032 -20.54701 -20.53148 -15.59227 -15.57817 -15.56978 -15.50738 -11.38332 -11.35651 -11.33947 -11.29059 -11.27441 -11.26576 -11.26219 -11.24973 -11.24758 -11.24010 -11.22683 -11.21266 -11.20944 -11.20207 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|3.698276|3.654456|4.575156|3.848082|7.942466|5.447843|0.171675|4.026600|3.575439|2.846112|4.569736|4.640865|3.738577|4.591350|0.111179|5.982257|3.375770|4.256244|3.973897|6.819065|0.218974|11.520739|15.876252|8.011757|73.516695| |17.548333|8.808427|5.453216|4.068291|8.610063|3.755093|0.094363|3.110744|2.836534|2.393363|3.899701|3.996956|2.923315|3.639467|0.118999|4.631240|3.226026|3.849006|4.463117|3.753397|0.121047|4.061098|2.817201|2.302428|5.511378|0.500000| |17.529161|8.775663|6.756669|4.528183|10.089728|4.593889|0.116932|3.492099|3.124344|2.541229|4.110210|4.186378|3.282790|4.352340|0.135627|5.594258|3.630677|4.341705|4.704605|4.909570|0.177828|5.182982|3.676286|2.853476|7.575472|0.301847|0.500000| |17.590271|8.783792|6.693234|4.460014|12.597074|5.215895|0.120508|4.138526|3.772751|3.010046|4.842554|4.873620|3.996012|5.426940|0.196266|6.468654|4.321193|4.785184|6.006535|5.393723|0.175633|5.267911|3.438625|2.705303|6.542486|0.301888|0.301082|0.500000| |8.859448|17.522430|8.945517|7.091357|10.251238|4.257836|0.115547|3.391590|2.878079|2.439427|3.837079|4.208189|2.765477|3.296550|0.101554|3.974536|2.626145|3.161032|3.553705|3.782128|0.119323|4.199521|3.023642|2.469147|6.079152|0.214152|0.210219|0.173100|0.500000| |8.844810|17.532354|8.936038|6.906734|13.084513|4.786253|0.120163|4.004069|3.380276|2.857393|4.428048|4.928344|3.169354|3.718403|0.121403|4.273833|2.863498|3.329025|4.033456|4.022831|0.119610|4.273930|2.906571|2.384914|5.542811|0.211909|0.172778|0.211582|0.303114|0.500000| |6.912090|8.886363|17.515420|8.872546|16.529482|7.585117|0.224127|4.839610|3.828223|3.020057|4.625684|5.083500|3.653403|4.593119|0.131736|5.239609|3.162623|3.736032|4.072435|6.434829|0.217069|6.769125|4.943443|3.637093|10.513816|0.141248|0.205534|0.169239|0.211821|0.174700|0.500000| |4.034760|5.482030|8.769740|17.554581|12.609845|6.522113|0.228188|5.241984|3.845071|3.247367|4.753944|5.876492|3.257235|3.542498|0.099877|3.954350|2.479355|2.955280|3.303681|4.515911|0.123223|5.377484|3.868977|3.212880|7.279662|0.094547|0.107818|0.106575|0.142978|0.141412|0.211299|0.500000| |4.544234|6.823026|8.809918|17.552070|10.101580|4.673704|0.144735|3.779300|3.018854|2.601328|3.965806|4.651353|2.717858|3.050546|0.088605|3.567875|2.297402|2.782234|3.073740|3.716113|0.109077|4.390189|3.251522|2.720424|6.440750|0.109231|0.120958|0.110550|0.211000|0.167901|0.213014|0.302114|0.500000| |4.521966|6.906369|8.838278|17.558463|12.642683|5.306824|0.151658|4.632300|3.570753|3.102036|4.590118|5.659933|3.055503|3.322279|0.099437|3.724448|2.420520|2.860580|3.331094|3.871680|0.107350|4.399938|3.058507|2.573845|5.724630|0.108846|0.111424|0.117889|0.176611|0.207722|0.173622|0.301276|0.300219|0.500000| |3.343106|3.814057|4.975912|4.980970|12.234526|8.618394|0.214082|17.727446|9.185367|7.439665|8.757217|13.788844|5.490054|4.888204|0.133318|4.877211|3.038353|3.448044|4.182919|5.452859|0.122741|6.406357|3.858277|3.312306|6.266556|0.079801|0.086956|0.100684|0.091012|0.107883|0.122474|0.158095|0.108508|0.140480|0.500000| |2.192891|2.230073|2.472075|2.355595|5.349886|3.377137|0.084601|4.481760|6.011420|10.255956|35.569984|15.045005|5.145163|3.668832|0.097310|4.250639|2.975132|3.467969|4.309458|3.218256|0.076188|4.244904|2.589791|2.460733|4.096483|0.055823|0.058126|0.067675|0.055373|0.063636|0.065214|0.068641|0.057738|0.066844|0.120919|0.500000| |2.943795|2.829916|3.254938|2.826253|7.319419|5.272548|0.123890|6.059202|8.867275|6.432275|11.824760|8.287330|17.487329|8.769398|0.174703|9.689014|5.592093|5.998975|6.956485|6.495833|0.136789|9.103035|4.592792|4.048389|6.673531|0.071696|0.081445|0.093779|0.068679|0.075977|0.091028|0.082214|0.068834|0.075150|0.130183|0.140183|0.500000| |3.180877|3.005772|3.301683|2.827420|7.664512|4.917175|0.109937|5.836153|8.895669|6.857453|13.269975|8.618093|17.630122|8.905721|0.223538|9.233236|6.333268|6.144311|9.570666|5.533994|0.124602|6.458695|3.547968|3.069456|5.576953|0.078427|0.084533|0.105617|0.071526|0.083323|0.088367|0.079491|0.068409|0.077570|0.128136|0.153337|0.305712|0.500000| |3.455359|3.046999|3.362683|2.750134|6.986290|4.633139|0.112430|4.142258|4.578466|3.529667|6.238557|5.227431|6.653692|9.170856|0.181544|26.017025|9.481330|10.791011|8.323883|7.211203|0.186242|9.986536|5.519729|4.424044|8.467693|0.083527|0.102211|0.110147|0.074615|0.077905|0.100286|0.077211|0.069217|0.070770|0.093409|0.083154|0.198471|0.158832|0.500000| |3.144521|2.638300|2.692369|2.237262|5.255719|3.135342|0.078551|2.849858|3.064299|2.577473|4.677249|3.975763|3.964883|4.908699|0.125144|10.594933|9.435190|25.968406|8.267065|4.121703|0.120249|5.388615|3.542802|3.064397|6.060123|0.080560|0.093977|0.098424|0.066347|0.068047|0.079374|0.061102|0.058080|0.058495|0.068226|0.064964|0.111660|0.108853|0.224263|0.500000| |2.844349|2.407848|2.406276|2.034502|4.755027|2.770070|0.068761|2.632853|2.903722|2.529062|4.724659|3.897075|3.740329|4.279603|0.115580|8.172665|9.444432|26.008110|10.116641|3.419885|0.096244|4.359842|2.828198|2.511748|4.817454|0.074883|0.081501|0.090250|0.060457|0.063900|0.068723|0.055281|0.052695|0.054341|0.063878|0.066147|0.103347|0.110516|0.156059|0.320546|0.500000| |3.194415|2.711163|2.668465|2.241037|5.509866|3.106454|0.074208|3.069065|3.488940|3.046479|5.740881|4.615054|4.552608|5.027534|0.151028|8.217868|10.114515|10.465723|25.872582|3.658078|0.099244|4.331259|2.695991|2.351094|4.578486|0.084235|0.086275|0.106906|0.066214|0.074370|0.073128|0.060220|0.056931|0.061257|0.073996|0.079385|0.115021|0.149506|0.136581|0.159356|0.234237|0.500000| |3.102966|3.078091|3.805416|3.316257|8.107313|6.685933|0.179720|6.222975|6.375101|4.630789|7.392062|6.916791|7.050088|7.003281|0.142673|8.001193|4.224267|4.968751|4.982456|9.014481|0.180455|26.042700|9.438852|7.569810|10.921311|0.073666|0.089716|0.093954|0.076023|0.079054|0.114190|0.100805|0.081078|0.083460|0.135962|0.097808|0.230574|0.141504|0.185320|0.101880|0.085559|0.086091|0.500000| |2.456052|2.423381|2.865861|2.617111|5.495123|3.905170|0.115153|3.599601|3.598372|3.052034|5.156672|4.886935|3.871644|3.969337|0.090915|5.413956|3.180765|4.168002|3.725225|4.707499|0.119266|10.002100|8.766225|17.574933|10.528674|0.060229|0.073064|0.071272|0.062693|0.061878|0.088512|0.079310|0.067513|0.065621|0.088615|0.072439|0.124768|0.090180|0.132048|0.089211|0.073467|0.067874|0.224668|0.500000| |2.491909|2.472108|2.915430|2.684309|5.267397|3.577031|0.109918|3.115133|2.963531|2.529267|4.213730|4.163808|3.105551|3.373660|0.080900|4.632574|2.780776|3.702002|3.286357|4.173037|0.115377|7.892328|8.962501|17.631728|13.326260|0.061247|0.076039|0.070072|0.065522|0.061914|0.093415|0.081031|0.071290|0.065880|0.078652|0.060097|0.093559|0.074234|0.108641|0.081463|0.066340|0.060687|0.150189|0.298895|0.500000| 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