Version2.4 2021-04-30T08:48:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1CN2CCSc3c2cc(cc3)N)Br C38051473 RHF 6-31G(d) (6D,7F) c1cc(ccc1CN2CCSc3c2cc(cc3)N)Br C01[X(C15H15Br1N2S1)] 96 C1 334 Brc1ccc(cc1)CN1CCSc2c1cc(N)cc2 Brc1ccc(cc1)CN1CCSc2c1cc(N)cc2 Nc1ccc2SCCN(Cc3ccc(Br)cc3)c2c1 InChIKey=PEAALTFEQKZBQX-UHFFFAOYSA-N InChI=1S/C15H15BrN2S/c16-12-3-1-11(2-4-12)10-18-7-8-19-15-6-5-13(17)9-14(15)18/h1-6,9H,7-8,10,17H2 InChI=1/C15H15BrN2S/c16-12-3-1-11(2-4-12)10-18-7-8-19-15-6-5-13(17)9-14(15)18/h1-6,9H,7-8,10,17H2 c1cc(ccc1CN2CCSc3c2cc(cc3)N)Br C01[X(C15H15Br1N2S1)] 96 C01 334 Brc1ccc(cc1)CN1CCSc2c1cc(N)cc2 Br[C]1[CH][CH][C]([CH][CH]1)CN1CCS[C]2[C]1[CH][C]([CH][CH]2)N N[C]1[CH][CH][C]2SCCN(C[C]3[CH][CH][C](Br)[CH][CH]3)[C]2[CH]1 InChIKey=PEAALTFEQKZBQX-UHFFFAOYSA-N InChI=1S/C15H15BrN2S/c16-12-3-1-11(2-4-12)10-18-7-8-19-15-6-5-13(17)9-14(15)18/h1-6,9H,7-8,10,17H2 InChI=1/C15H15BrN2S/c16-12-3-1-11(2-4-12)10-18-7-8-19-15-6-5-13(17)9-14(15)18/h1-6,9H,7-8,10,17H2 1799.6017225106 -3653.0467687 1-A 10500.7846 85 249 334 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06519 -91.93335 -64.47671 -58.61619 -58.61436 -58.61425 -15.57690 -15.56592 -11.29989 -11.27988 -11.27744 -11.27384 -11.26745 -11.25496 -11.25391 -11.25244 -11.25141 -11.24893 -11.24687 -11.24495 -11.23676 -11.22105 -11.21681 -9.72504 -8.94305 -7.47426 -7.46550 -7.46547 -6.62608 -6.62467 -6.62265 -3.21317 -3.20892 -3.20891 -3.19876 -3.19875 -1.27338 -1.22689 -1.18251 -1.13280 -1.08697 -1.06994 -1.03587 -1.01700 -1.00473 -0.98710 -0.93380 -0.88810 -0.85272 -0.85110 -0.82602 -0.79617 -0.76563 -0.71226 -0.70736 -0.68605 -0.66867 -0.65497 -0.64453 -0.64329 -0.62627 -0.61616 -0.60629 -0.59857 -0.58634 -0.57985 -0.55264 -0.55032 -0.53563 -0.53391 -0.52424 -0.51346 -0.50521 -0.48854 -0.48292 -0.47129 -0.43261 -0.42747 -0.41267 -0.39942 -0.36328 -0.35278 -0.32976 -0.31257 -0.26587 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12043 0.12641 0.14783 0.16003 0.16865 0.20007 0.22160 0.23364 0.24831 0.26223 0.26955 0.27010 0.27719 0.28583 0.29195 0.30572 0.31522 0.32201 0.32469 0.33163 0.33902 0.35134 0.35456 0.36975 0.38492 0.40323 0.40591 0.42580 0.42972 0.44986 0.45441 0.46360 0.48179 0.49167 0.51016 0.51707 0.52485 0.54219 0.56418 0.57856 0.58348 0.60293 0.61626 0.63486 0.64556 0.65368 0.65914 0.66339 0.66684 0.69222 0.69605 0.71809 0.73149 0.73408 0.74655 0.75737 0.76076 0.77700 0.78249 0.79371 0.79883 0.80910 0.81554 0.81669 0.82615 0.83358 0.83731 0.84044 0.84771 0.85372 0.86760 0.87472 0.87897 0.89057 0.90289 0.91446 0.93605 0.94540 0.95419 0.97474 0.97949 0.98492 0.99219 1.00043 1.01663 1.03227 1.03927 1.05196 1.06109 1.06696 1.09685 1.10302 1.10815 1.11108 1.11804 1.12498 1.13210 1.14152 1.15282 1.15505 1.16580 1.16624 1.17325 1.18335 1.19662 1.20282 1.20586 1.21370 1.23315 1.23434 1.24484 1.25296 1.26239 1.27566 1.27839 1.29506 1.30918 1.32208 1.33533 1.35247 1.36993 1.39409 1.40867 1.41022 1.43062 1.43901 1.45132 1.45429 1.48622 1.49745 1.51220 1.54691 1.55684 1.59084 1.61861 1.63795 1.65701 1.66859 1.67865 1.70326 1.71710 1.73108 1.74281 1.75679 1.76214 1.77628 1.78787 1.83067 1.84037 1.85145 1.85502 1.87783 1.90091 1.95659 1.98857 2.01614 2.08889 2.08919 2.10293 2.11046 2.12412 2.12815 2.14662 2.17680 2.18335 2.22058 2.23643 2.24601 2.25290 2.27367 2.28543 2.30750 2.30896 2.33040 2.33737 2.35461 2.38799 2.39254 2.40750 2.41540 2.44097 2.45119 2.45651 2.46951 2.48314 2.49637 2.49947 2.51823 2.54207 2.55926 2.57852 2.60707 2.61370 2.62932 2.63278 2.64243 2.66181 2.67567 2.69781 2.74116 2.77430 2.80265 2.80615 2.85066 2.86863 2.90779 2.91328 2.95605 2.96454 2.99787 2.99885 3.01729 3.03160 3.04062 3.08586 3.11508 3.13265 3.14507 3.16232 3.16858 3.18388 3.22825 3.26398 3.33915 3.37363 3.46031 3.59366 3.78751 3.81543 4.27464 4.38342 4.49889 4.52970 4.53714 4.54982 4.56413 4.57852 4.63830 4.68550 4.74343 4.76732 4.80367 4.82982 4.87599 4.92313 5.12467 5.17822 9.27857 74.48289 10.51167 -0.9927 -2.7172 0.5223 2.9396 |XX|YY|ZZ|XY|XZ|YZ| -138.2186 -127.3781 -129.4874 9.5616 9.3339 3.5222 |XX|YY|ZZ|XY|XZ|YZ| -6.5239 4.3166 2.2073 9.5616 9.3339 3.5222 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 43.3756 -36.1978 -3.3704 44.0292 -38.9450 -55.8237 69.4345 -3.2532 -8.4449 -39.8430 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -9883.2815 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2.123998D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(ccc1CN2CCSc3c2cc(cc3)N)Br C38051473 RHF 6-31G(d) (6D,10F) C1 334.013931 |X|Y|Z| 94.015747 35.872937 19.385285 40.285298 17 6 7 16 15 1 1 |36.858105| |13.787110|36.858105| |7.977152|13.750736|36.858105| |6.876984|7.922182|13.816912|36.858105| |7.976161|6.887986|7.986095|13.722894|36.858105| |13.681450|7.892143|6.862404|7.884264|13.747501|36.858105| |7.542312|5.010408|4.438339|5.001249|7.540374|12.559416|36.858105| |6.383677|4.418150|3.775024|3.985278|5.268717|7.724204|13.143203|53.358707| |5.407219|4.120426|3.663971|3.895235|4.939565|6.312478|7.727699|17.757636|36.858105| |4.774829|3.867941|3.336592|3.328728|3.865297|4.779141|5.165099|10.540418|12.534289|36.858105| |3.819391|3.142897|2.696956|2.658241|3.038162|3.730788|4.274674|8.576245|6.842610|10.436465|388.023441| |3.787547|3.013235|2.623885|2.667266|3.167267|3.949089|5.117183|10.802153|6.788556|6.779569|76.143486|36.858105| |4.541101|3.426743|2.986555|3.115190|3.891183|5.088225|7.757414|18.456508|8.000612|6.227797|48.496805|13.604120|36.858105| |3.830123|2.999077|2.690420|2.852713|3.545313|4.386939|6.633341|10.541473|5.353149|4.302659|33.300432|7.923445|13.703831|36.858105| |3.037822|2.490284|2.257059|2.361455|2.816741|3.329143|4.468621|6.950272|4.063646|3.564638|29.647049|6.816246|7.850055|13.677927|36.858105| |2.782213|2.320232|2.090517|2.150787|2.507059|2.945229|3.744957|6.177972|3.882877|3.665100|33.631882|7.884339|6.820009|7.945580|13.728106|36.858105| |3.019922|2.499958|2.219834|2.257330|2.622845|3.133660|3.924073|7.072121|4.630537|4.666266|49.770131|13.773173|7.937961|6.933889|7.959792|13.778427|36.858105| |2.637453|2.220107|2.051586|2.160930|2.542833|2.898509|3.732648|5.321253|3.235274|2.852136|22.708059|4.546111|5.155714|7.894061|13.643190|7.864905|5.180091|53.358707| |4.600374|6.686988|10.030660|6.695225|4.599036|4.074719|3.076931|3.758532|2.745134|2.619797|15.639382|2.107525|2.313623|2.124430|1.846451|1.738397|1.836526|2.323491|2539.412838| |17.727133|8.949177|5.666410|4.954843|5.664999|8.916337|7.015971|9.384724|5.482670|5.185059|31.308394|4.318582|5.079923|4.137859|3.291295|3.058541|3.381195|3.804826|130.235177|0.500000| |8.912856|17.750556|8.917078|5.645567|4.962382|5.623867|4.086288|5.197477|3.596844|3.574540|21.442012|2.820443|3.099886|2.722183|2.315895|2.194446|2.375307|2.818897|219.786728|0.215266|0.500000| |4.956753|5.641525|8.932931|17.751721|8.889159|5.623017|4.080765|4.556663|3.341744|2.892100|16.708635|2.361041|2.715920|2.535976|2.140570|1.956323|2.036208|2.706716|219.738366|0.107601|0.124232|0.500000| |5.655933|4.958877|5.677142|8.950655|17.704982|8.916321|6.983966|6.663351|4.684008|3.568105|20.292170|3.051630|3.770908|3.557227|2.837420|2.494974|2.568933|3.540318|130.336364|0.124272|0.107669|0.215631|0.500000| |6.701920|4.625221|4.041065|4.393756|6.068950|9.009287|17.608290|12.619981|5.660974|4.289267|27.797525|4.877368|7.383117|7.324800|4.873674|3.907308|3.920247|5.646140|98.568681|0.186184|0.108306|0.101668|0.157402|0.500000| |5.582485|4.181567|3.993126|4.779251|7.328590|8.891936|17.463483|12.233519|6.856160|4.513752|26.686592|4.529940|6.561757|6.270872|4.347776|3.580544|3.643019|5.127942|97.638766|0.140676|0.096086|0.113677|0.225548|0.303002|0.500000| |4.213306|3.385056|3.131342|3.401945|4.253874|4.994088|6.317178|12.320925|17.510418|8.842821|43.436630|6.604996|7.455143|5.405076|4.227808|4.063283|4.782983|4.593734|82.833857|0.117346|0.083320|0.083975|0.119101|0.136250|0.177848|0.500000| |6.016574|4.687047|4.314186|4.739747|6.145350|7.443728|7.621462|12.473114|17.622371|8.976325|36.470945|4.927663|5.800847|4.394622|3.420267|3.218482|3.674772|3.880591|106.248764|0.154251|0.109525|0.111193|0.158901|0.149365|0.195701|0.302332|0.500000| |3.931921|3.377695|3.030901|3.049626|3.445638|3.988940|4.192635|7.656323|8.867310|17.589608|56.385292|5.370141|4.848414|3.628653|3.127682|3.259897|4.073066|3.496445|83.846333|0.114005|0.087650|0.075478|0.090386|0.098248|0.107683|0.219938|0.209287|0.500000| |5.599286|4.584154|3.782050|3.607464|4.055195|5.097697|4.995279|9.268450|8.903463|17.624351|56.815609|5.447320|5.256529|3.818578|3.182549|3.227674|3.968497|3.548104|100.001348|0.173007|0.119652|0.085487|0.099784|0.117091|0.117153|0.174521|0.223308|0.301226|0.500000| |3.941029|3.088535|2.823278|3.065453|3.899922|4.741472|7.471325|9.545259|4.895000|3.812018|27.449358|5.631185|8.886453|17.751405|8.978124|5.671060|4.987832|9.945631|75.093667|0.113820|0.076608|0.075847|0.111309|0.250280|0.211237|0.136209|0.118920|0.090834|0.096685|0.500000| |2.412670|2.058365|1.872142|1.919848|2.200575|2.529005|3.102174|4.917971|3.207278|3.094056|27.909596|5.626989|4.923947|5.639851|8.890213|17.710015|8.920128|9.736936|53.941360|0.073035|0.054574|0.049006|0.061052|0.089991|0.083505|0.093479|0.075986|0.078518|0.076951|0.124469|0.500000| |2.698052|2.290280|2.042197|2.056879|2.340983|2.744574|3.282288|5.733372|3.999645|4.300249|48.035849|8.966274|5.649064|4.983280|5.662257|8.962099|17.713212|5.706968|58.585936|0.083614|0.061293|0.051933|0.063527|0.090290|0.085249|0.114721|0.090582|0.108615|0.102890|0.108116|0.216281|0.500000| |2.727949|2.295464|2.128736|2.252284|2.659237|3.020222|3.885531|5.243473|3.123944|2.720436|21.012521|4.058424|4.822915|7.382109|9.414329|5.873541|4.334306|25.998424|60.046363|0.079667|0.059212|0.057559|0.075746|0.124738|0.109293|0.088836|0.078024|0.067767|0.070241|0.220709|0.147852|0.099318|0.500000| |2.375969|2.032401|1.877816|1.956738|2.260030|2.554103|3.169619|4.556963|2.846013|2.591414|21.048842|4.052126|4.299446|5.854825|9.428842|7.417031|4.841255|25.999204|53.992166|0.070312|0.053297|0.050282|0.063768|0.096928|0.087806|0.082008|0.070161|0.065508|0.066323|0.148766|0.219672|0.114093|0.322575|0.500000| 3651.820991 -12294.505109 3399.121532 -211.300881 -5454.863467 1799.601852 -3655.261615 2.000942 3D3A400000000019 42F4FCDF08D605FC 427F9AE976B7C0BB 416A1BDDFFFFFFFA 37B16C2614EA0800 42BCE38F77BDAE00