Version2.1 2021-01-08T08:36:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCC1=C2[C@@H](C(=C(O[C@@H]2N=N1)N)C#N)c3cccc(c3OCc4c(cccc4Cl)F)OC C39964293 RHF 6-31G(d) (6D,7F) CCCC1=C2[C@@H](C(=C(O[C@@H]2N=N1)N)C#N)c3cccc(c3OCc4c(cccc4Cl)F)OC C01[X(C24H22Cl1F1N4O3)] 159 C1 543 CCCC1=C2[C@@H](N=N1)OC(=C([C@H]2c1cccc(c1OCc1c(F)cccc1Cl)OC)C#N)N CCCC1=C2[C@@H](N=N1)OC(=C([C@H]2c1cccc(c1OCc1c(F)cccc1Cl)OC)C#N)N CCCC1=C2[C@H](OC(=C(C#N)[C@H]2c3cccc(OC)c3OCc4c(F)cccc4Cl)N)N=N1 InChIKey=NJASGADHHYQNKB-YKSBVNFPSA-N InChI=1S/C24H22ClFN4O3/c1-3-6-18-21-20(14(11-27)23(28)33-24(21)30-29-18)13-7-4-10-19(31-2)22(13)32-12-15-16(25)8-5-9-17(15)26/h4-5,7-10,20,24H,3,6,12,28H2,1-2H3/t20-,24+/m1/s1 InChI=1/C24H22ClFN4O3/c1-3-6-18-21-20(14(11-27)23(28)33-24(21)30-29-18)13-7-4-10-19(31-2)22(13)32-12-15-16(25)8-5-9-17(15)26/h4-5,7-10,20,24H,3,6,12,28H2,1-2H3/t20-,24+/m1/s1 CCCC1=C2[C@@H](C(=C(O[C@@H]2N=N1)N)C#N)c3cccc(c3OCc4c(cccc4Cl)F)OC C01[X(C24H22Cl1F1N4O3)] 159 C01 543 CCCC1=C2[C@@H](N=N1)OC(=C([C@H]2c1cccc(c1OCc1c(F)cccc1Cl)OC)C#N)N CCCC1=C2[C@@H](N=N1)OC(=C([C@H]2[C]1[CH][CH][CH][C]([C]1OC[C]1[C]([CH][CH][CH][C]1Cl)F)OC)C#N)N CCCC1=C2[C@H](OC(=C(C#N)[C@H]2[C]3[CH][CH][CH][C](OC)[C]3OC[C]4[C](F)[CH][CH][CH][C]4Cl)N)N=N1 InChIKey=NJASGADHHYQNKB-YKSBVNFPSA-N InChI=1S/C24H22ClFN4O3/c1-3-6-18-21-20(14(11-27)23(28)33-24(21)30-29-18)13-7-4-10-19(31-2)22(13)32-12-15-16(25)8-5-9-17(15)26/h4-5,7-10,20,24H,3,6,12,28H2,1-2H3/t20-,24+/m1/s1 InChI=1/C24H22ClFN4O3/c1-3-6-18-21-20(14(11-27)23(28)33-24(21)30-29-18)13-7-4-10-19(31-2)22(13)32-12-15-16(25)8-5-9-17(15)26/h4-5,7-10,20,24H,3,6,12,28H2,1-2H3/t20-,24+/m1/s1 3659.8068650115 -1922.838047 1-A 14132.5744 122 421 543 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8.1985 7.9008 25.5267 3.9602 6.1253 4.6683 8.1202 37.2195 17.2538 42.7581 24.7003 26.5286 43.6096 2.0759 34.8832 2.0818 18.0857 10.8116 0.8055 3.4610 10.2176 0.5388 4.4749 20.5659 1.9573 12.9947 10.2367 89.6270 0.7382 80.6706 36.2401 109.9693 10.0960 7.1534 64.7691 0.3153 13.5838 5.6571 3.4438 7.3891 9.9248 38.0569 91.7130 6.2969 5.8341 16.1932 174.1230 2.4161 1.1947 60.2826 17.2327 43.1974 5.1287 108.2671 149.7899 32.0466 171.2018 47.6074 0.5180 55.5288 38.1610 152.9341 63.8602 18.1995 0.5322 84.1875 0.4706 5.3654 12.3855 17.4636 5.0956 107.6003 105.0268 1.2091 304.3886 49.3487 71.9989 9.5317 66.9371 417.8844 84.9569 10.8953 93.6630 29.4568 5.4499 57.3336 42.9544 15.6030 0.5262 69.8285 49.0473 5.3603 20.9611 47.8787 30.4840 31.8385 8.4318 6.4686 7.3730 15.9864 3.4896 14.6222 6.1379 104.6415 62.5741 2.5161 2.1024 2.2401 1.2976 0.9766 1.2774 0.8982 1.0007 0.7777 0.6232 0.6515 1.3153 4.3894 0.7728 0.9216 1.9461 0.6733 1.3042 2.6250 2.1027 3.3967 0.7402 0.1881 1.8183 0.3684 1.4665 1.8960 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|17.534105|8.768196|6.800490|4.533082|3.714139|3.403704|0.092938|2.694217|2.453748|4.548457|2.997666|0.078146|4.178209|5.095747|2.861163|2.388537|2.937223|3.747475|3.532393|3.456994|3.560023|3.767990|3.888003|6.506899|4.299421|3.414534|2.937022|2.480562|2.359062|2.575707|3.096713|26.622457|6.653065|6.251558|3.076161|0.301599|0.301630|0.500000| |8.848194|17.525916|8.841777|6.895709|5.342726|4.410831|0.125795|3.311127|3.029328|5.839028|4.234940|0.113916|5.919844|7.489961|3.396769|2.781257|3.314365|4.209704|3.627988|3.202295|3.152063|3.495883|4.110426|7.423992|4.932345|4.048848|3.200825|2.729080|2.731747|3.196153|4.019305|40.751551|6.698445|5.666643|2.668497|0.172865|0.212658|0.210259|0.500000| |8.854268|17.555765|8.843937|6.963416|4.850627|3.736743|0.100518|3.002031|2.903597|5.859087|4.204630|0.108923|6.710570|9.397543|3.312676|2.501822|2.987765|3.532508|3.293954|2.923559|2.761989|2.888307|3.265934|5.629194|3.459998|2.967793|2.479503|2.186379|2.201653|2.516707|2.984703|29.548883|5.295975|4.631824|2.267726|0.210887|0.212501|0.172856|0.303798|0.500000| |6.901987|8.850123|17.518336|9.054644|5.822773|4.508943|0.109472|3.571272|3.402046|6.694142|4.502000|0.105495|6.775803|9.582891|3.832359|2.933327|3.455069|4.722301|4.917713|4.289294|3.737857|3.639835|4.027338|6.201743|3.520200|2.836335|2.414438|2.086781|2.036921|2.263830|2.696416|25.018060|5.365937|5.431329|2.655852|0.205028|0.140834|0.169849|0.173711|0.212076|0.500000| |6.858921|8.812272|17.617285|8.974343|6.787168|5.915410|0.145576|4.149011|3.624362|6.690464|4.558527|0.110376|5.982834|7.605963|3.977515|3.428709|4.004002|6.933666|6.349435|5.378609|4.944539|5.183311|6.105559|8.941566|5.118069|3.735470|3.065640|2.543144|2.435400|2.721715|3.389219|30.829013|6.843610|7.375663|3.378006|0.168750|0.140258|0.203586|0.211239|0.173524|0.303272|0.500000| |1.987679|2.289299|2.682660|3.238332|4.040732|4.582149|0.113372|7.236093|9.406767|10.840871|4.431697|0.115796|4.749838|4.168257|26.047200|7.693378|9.054711|3.850421|3.789754|3.112495|2.718225|2.739336|3.175379|5.311029|2.514558|2.329209|2.094256|1.925748|1.935439|2.114147|2.338281|20.663288|4.535424|4.221221|2.103857|0.053574|0.050690|0.055240|0.064272|0.061721|0.071115|0.075335|0.500000| 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