Version2.4 2021-04-30T03:04:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c2c(cc(c1N)N3CCC[C@H](C3)CO)NC(=O)C2 C36227009 RHF 6-31G(d) (6D,7F) c1c2c(cc(c1N)N3CCC[C@H](C3)CO)NC(=O)C2 C01[X(C14H19N3O2)] 108 C1 323 OC[C@@H]1CCCN(C1)c1cc2NC(=O)Cc2cc1N OC[C@@H]1CCCN(C1)c1cc2NC(=O)Cc2cc1N Nc1cc2CC(=O)Nc2cc1N3CCC[C@@H](CO)C3 InChIKey=UDZLZJJCSUZMCN-SECBINFHSA-N InChI=1S/C14H19N3O2/c15-11-4-10-5-14(19)16-12(10)6-13(11)17-3-1-2-9(7-17)8-18/h4,6,9,18H,1-3,5,7-8,15H2,(H,16,19)/t9-/m1/s1 InChI=1/C14H19N3O2/c15-11-4-10-5-14(19)16-12(10)6-13(11)17-3-1-2-9(7-17)8-18/h4,6,9,18H,1-3,5,7-8,15H2,(H,16,19)/t9-/m1/s1/f/h16H c1c2c(cc(c1N)N3CCC[C@H](C3)CO)NC(=O)C2 C01[X(C14H19N3O2)] 108 C01 323 OC[C@@H]1CCCN(C1)c1cc2NC(=O)Cc2cc1N OC[C@@H]1CCC[N@@](C1)[C]1[CH][C]2[C]([CH][C]1N)CC(=O)N2 N[C]1[CH][C]2CC(=O)N[C]2[CH][C]1N3CCC[C@@H](CO)C3 InChIKey=UDZLZJJCSUZMCN-SECBINFHSA-N InChI=1S/C14H19N3O2/c15-11-4-10-5-14(19)16-12(10)6-13(11)17-3-1-2-9(7-17)8-18/h4,6,9,18H,1-3,5,7-8,15H2,(H,16,19)/t9-/m1/s1 InChI=1/C14H19N3O2/c15-11-4-10-5-14(19)16-12(10)6-13(11)17-3-1-2-9(7-17)8-18/h4,6,9,18H,1-3,5,7-8,15H2,(H,16,19)/t9-/m1/s1/f/h16H 1436.8834365394 -854.2979907 1-A 6981.4181 70 253 323 |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| -20.56186 -20.52642 -15.59578 -15.56005 -15.55432 -11.35045 -11.27636 -11.27268 -11.26733 -11.26186 -11.25435 -11.24676 -11.24304 -11.23909 -11.23578 -11.23398 -11.22525 -11.21685 -11.21455 -1.39479 -1.36906 -1.27691 -1.25881 -1.20741 -1.12546 -1.08970 -1.05340 -1.03482 -0.99305 -0.96359 -0.92583 -0.87935 -0.84292 -0.82900 -0.80997 -0.79199 -0.76335 -0.72360 -0.70541 -0.69175 -0.67843 -0.66349 -0.64942 -0.64266 -0.63477 -0.62346 -0.61728 -0.60475 -0.60050 -0.59196 -0.57876 -0.56734 -0.56105 -0.55541 -0.55026 -0.54228 -0.52141 -0.51158 -0.50093 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1.8610 2.0392 1.2557 1.5650 1.6128 1.1690 1.6969 3.1332 1.2850 1.3498 2.0310 1.3557 1.6567 1.4774 2.2505 1.7115 1.5675 1.5396 1.1236 1.5207 2.2349 1.3597 1.1102 1.0946 1.0981 1.1546 2.7729 4.2657 1.3956 4.7543 10.5250 1.0730 1.0745 1.0588 1.0722 1.1035 1.0628 1.0874 1.0617 1.1033 1.0906 1.1043 1.0924 1.0907 1.0921 1.0919 1.0492 1.0974 1.0801 1.0670 0.0022 0.0088 0.0113 0.0266 0.0269 0.0408 0.0520 0.0982 0.0967 0.1345 0.0908 0.0823 0.1042 0.1193 0.1583 0.1043 0.2883 0.2759 0.4443 0.1615 0.2880 0.4329 0.4584 0.6643 0.5659 0.7687 0.5834 0.7038 1.0327 2.0354 1.7231 1.0456 1.6291 1.2905 1.0903 0.8416 2.3174 0.7903 1.4049 1.1018 0.8968 0.9848 0.9950 1.5826 1.3171 1.6488 0.9163 1.5182 2.0809 2.1603 2.9312 2.0326 2.3433 2.6850 1.4975 1.8549 1.1729 1.6417 1.8996 2.1530 1.3434 1.7271 1.8072 1.3364 1.9921 3.7141 1.5548 1.6747 2.5263 1.7354 2.1634 2.0206 3.1049 2.3793 2.2327 2.2664 1.6778 2.3422 3.5005 2.1306 1.7679 1.7590 1.7940 1.9202 4.6161 8.0535 2.7226 9.5419 25.0291 6.1187 6.1884 6.2515 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|2.964962|2.696316|2.874949|3.510369|4.194513|3.696697|5.368671|7.656303|8.876092|17.534163|8.810586|5.500808|0.140001|4.923871|4.067485|6.783569|3.331845|2.158836|3.412436|2.241125|0.074892|0.098183|0.122994|0.092438|0.211403|0.216238|0.302683|0.500000| |2.547242|2.365144|2.560435|3.127585|3.606393|3.118034|4.453034|6.715407|5.499626|8.801027|17.590255|8.829644|0.215074|5.518852|6.847203|13.013798|3.032670|1.959214|3.132203|1.998529|0.064511|0.090699|0.106038|0.079817|0.123430|0.138455|0.214880|0.209420|0.500000| |2.743375|2.624158|2.960588|3.754154|4.147215|3.348755|4.483684|7.806488|6.767635|8.856456|17.474677|8.861621|0.174192|6.825444|6.952566|10.420028|3.509905|2.205655|3.507314|2.199862|0.067756|0.114755|0.102902|0.078832|0.138889|0.197253|0.173742|0.215726|0.303102|0.500000| |3.654011|3.649108|4.520338|6.626441|6.697493|4.543916|5.373603|12.229939|6.999696|5.760416|6.840100|8.863572|0.174564|17.402980|7.007153|8.401554|5.120487|3.000449|4.615993|2.920061|0.085146|0.233213|0.120226|0.092822|0.143120|0.207157|0.132226|0.129344|0.140088|0.201824|0.500000| |4.096964|3.940487|4.647854|6.497586|7.358942|5.238124|6.224603|12.545529|5.688414|4.911704|5.513990|8.818117|0.216151|17.573706|6.932981|8.454178|5.093612|3.065614|4.668829|3.091945|0.095347|0.189813|0.144645|0.109217|0.128081|0.143579|0.127914|0.108103|0.123515|0.139826|0.301660|0.500000| |2.526147|2.489234|2.856516|3.551068|3.672865|2.976051|3.863086|6.292965|4.243536|4.570459|6.868256|8.844305|0.174671|6.846216|17.484131|16.461789|3.491578|2.182789|3.508443|2.128148|0.062430|0.112417|0.088046|0.070399|0.095128|0.119285|0.111453|0.109594|0.169359|0.209155|0.208293|0.168520|0.500000| |2.681946|2.605571|2.932613|3.595126|3.820513|3.172224|4.154882|6.399691|3.901055|4.085113|5.484473|8.856390|0.214518|7.057779|17.490660|16.484737|3.538253|2.236331|3.575441|2.215654|0.066544|0.108742|0.096433|0.076926|0.090370|0.102890|0.107806|0.095104|0.139864|0.141987|0.177209|0.212879|0.301116|0.500000| |2.100264|2.027744|2.220688|2.614116|2.783751|2.430654|3.314429|4.598043|3.171151|3.647465|5.064106|5.930359|0.153092|4.296011|9.822733|35.780827|2.746172|1.783605|2.908344|1.772486|0.053550|0.077931|0.076189|0.062322|0.075578|0.084941|0.097250|0.090549|0.154238|0.134662|0.114839|0.114903|0.230256|0.227892|0.500000| |4.259842|5.896095|8.890069|6.642570|4.503946|3.902857|4.131015|4.889177|3.181660|2.578394|2.520071|2.744504|0.070752|3.507266|2.548830|3.819292|26.072434|9.207087|13.065865|5.804749|0.098697|0.189331|0.079449|0.077834|0.085561|0.094781|0.066553|0.066252|0.061335|0.072130|0.106090|0.101405|0.073266|0.072919|0.056773|0.500000| |6.260187|8.724373|6.141800|4.371879|3.923915|4.402079|4.802769|4.141984|2.804518|2.303704|2.103547|2.219129|0.060625|2.661276|1.981068|3.117969|8.478724|8.878061|12.178430|17.561518|0.169950|0.102133|0.084597|0.096977|0.083247|0.077764|0.062630|0.060153|0.052538|0.057584|0.073224|0.075670|0.054471|0.055947|0.045848|0.133736|0.500000| |6.258358|8.719736|6.139672|4.368710|3.924476|4.405151|4.793702|4.141771|2.671995|2.233342|2.087404|2.273930|0.062853|2.739149|2.055795|3.220981|8.478677|8.876704|12.176943|17.560521|0.169826|0.102013|0.085943|0.099341|0.077184|0.072749|0.061374|0.057309|0.052325|0.056597|0.074180|0.081015|0.055939|0.059323|0.047528|0.133643|0.302265|0.500000| 853.332624 -4872.032817 1843.657596 -116.138946 -2291.181544 1436.883540 -854.298004 2.001131 406200000000000C 42B22146EA1D5FFE 42409374093F6DB5 416461737FFFFFFE 4028000000000003 425722EE89327FFD