Version2.2 2021-02-21T21:25:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)OCc2c3c(cccc3sc2C(=O)N4CCC(CC4)C(=O)N)F C22884249 RHF 6-31G(d) (6D,7F) c1ccc(cc1)OCc2c3c(cccc3sc2C(=O)N4CCC(CC4)C(=O)N)F C01[X(C22H21F1N2O3S1)] 144 C1 481 NC(=O)C1CCN(CC1)C(=O)c1sc2c(c1COc1ccccc1)c(F)ccc2 NC(=O)C1CCN(CC1)C(=O)c1sc2c(c1COc1ccccc1)c(F)ccc2 NC(=O)C1CCN(CC1)C(=O)c2sc3cccc(F)c3c2COc4ccccc4 InChIKey=HPRPSZMNOJZWAG-UHFFFAOYSA-N InChI=1S/C22H21FN2O3S/c23-17-7-4-8-18-19(17)16(13-28-15-5-2-1-3-6-15)20(29-18)22(27)25-11-9-14(10-12-25)21(24)26/h1-8,14H,9-13H2,(H2,24,26) InChI=1/C22H21FN2O3S/c23-17-7-4-8-18-19(17)16(13-28-15-5-2-1-3-6-15)20(29-18)22(27)25-11-9-14(10-12-25)21(24)26/h1-8,14H,9-13H2,(H2,24,26)/f/h24H2 c1ccc(cc1)OCc2c3c(cccc3sc2C(=O)N4CCC(CC4)C(=O)N)F C01[X(C22H21F1N2O3S1)] 144 C01 481 NC(=O)C1CCN(CC1)C(=O)c1sc2c(c1COc1ccccc1)c(F)ccc2 NC(=O)[C@@H]1CCN(CC1)C(=O)C1=[C]([C]2[C]([CH][CH][CH][C]2F)S1)CO[C]1[CH][CH][CH][CH][CH]1 NC(=O)C1CCN(CC1)C(=O)C2=C(CO[C]3[CH][CH][CH][CH][CH]3)[C]4[C](F)[CH][CH][CH][C]4S2 InChIKey=HPRPSZMNOJZWAG-UHFFFAOYSA-N InChI=1S/C22H21FN2O3S/c23-17-7-4-8-18-19(17)16(13-28-15-5-2-1-3-6-15)20(29-18)22(27)25-11-9-14(10-12-25)21(24)26/h1-8,14H,9-13H2,(H2,24,26) InChI=1/C22H21FN2O3S/c23-17-7-4-8-18-19(17)16(13-28-15-5-2-1-3-6-15)20(29-18)22(27)25-11-9-14(10-12-25)21(24)26/h1-8,14H,9-13H2,(H2,24,26)/f/h24H2 2887.8876347620 -1675.7913297 1-A 14208.1099 108 373 481 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97992 -26.31655 -20.57879 -20.53635 -20.52689 -15.59483 -15.59081 -11.36555 -11.35271 -11.33629 -11.28964 -11.28623 -11.28602 -11.28198 -11.27438 -11.26570 -11.26506 -11.25762 -11.25451 -11.25189 -11.24835 -11.24118 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 10403.9470 17073.4591 24015.3637 0.99996 0.00863 0.00085 -0.00864 0.99995 0.00410 -0.00082 -0.00410 0.99999 1 0.00833 0.00507 0.00361 0.17347 0.10570 0.07515 16.60 26.53 33.73 41.48 52.75 60.05 76.33 89.71 149.49 177.89 185.48 198.09 233.74 250.67 278.63 290.16 319.77 356.63 380.24 392.21 427.86 436.71 468.37 490.48 558.26 574.00 633.24 651.21 658.03 665.67 714.48 735.07 765.23 789.36 821.37 822.46 840.41 879.18 888.19 891.32 910.83 971.69 978.59 1006.06 1019.31 1042.76 1066.16 1106.93 1173.83 1186.27 1204.81 1222.09 1248.76 1262.39 1282.80 1288.55 1334.79 1339.79 1390.58 1437.79 1442.12 1445.25 1453.95 1478.56 1547.34 1552.44 1559.86 1570.26 1581.53 1599.65 1609.51 1620.63 1622.43 1656.44 1687.44 1704.85 1709.08 1725.22 1727.07 1757.54 1761.44 1799.63 1816.91 1854.90 1858.97 1864.62 1902.42 1919.32 1940.28 1967.48 2001.56 2015.56 2026.48 2031.45 2039.44 2056.93 2100.70 2115.65 2129.81 2169.59 2178.90 2184.51 2234.97 2261.65 2273.01 2288.04 2298.76 2338.69 2343.81 2357.87 2359.95 2364.64 2381.93 2402.79 2418.76 2525.13 2574.05 2585.23 2596.16 2600.32 2604.25 2770.90 2830.82 4577.63 4611.21 4625.61 4627.53 4637.52 4663.88 4704.28 4719.28 4763.56 4812.83 4823.10 4828.59 4843.05 4855.27 4868.08 4880.25 4885.60 4896.96 4899.18 5525.51 5716.49 0.427141 0.451368 0.452312 0.368191 -1675.364189 -1675.339962 -1675.339018 -1675.423139 2.821432D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE c1ccc(cc1)OCc2c3c(cccc3sc2C(=O)N4CCC(CC4)C(=O)N)F C22884249 RHF 6-31G(d) (6D,10F) C1 412.125693 |X|Y|Z| 91.482935 69.071979 32.680589 59.107686 24 6 7 8 16 21 1 1 1 |36.858105| |13.695721|36.858105| |7.919314|13.826832|36.858105| |6.842938|7.937823|13.676109|36.858105| |7.897585|6.873465|7.924604|13.751801|36.858105| |13.810441|7.981363|6.898014|7.946049|13.695521|36.858105| |4.610493|5.299491|8.204562|14.101044|7.863859|5.196287|73.516695| |3.786288|3.988438|5.260481|8.004318|6.720775|4.510919|24.177803|36.858105| |2.983111|3.211797|4.106204|5.254858|4.420081|3.349075|14.468205|12.650341|36.858105| |2.715986|2.974328|3.744560|4.420009|3.695228|2.945573|11.095465|7.301082|13.069118|36.858105| |2.811519|3.105583|3.874845|4.405470|3.677631|2.998389|10.205227|5.965911|7.360740|13.649469|36.858105| |2.425279|2.674925|3.201355|3.434892|2.954375|2.524258|7.369165|4.180700|4.998898|7.890835|13.928251|36.858105| |2.108781|2.311676|2.723699|2.897293|2.529172|2.187838|6.191517|3.581544|4.497086|6.827001|7.975388|13.630206|36.858105| |2.057527|2.244472|2.661108|2.881599|2.519518|2.155830|6.321506|3.784151|5.152674|7.794972|6.853441|7.892763|13.854749|36.858105| |2.289279|2.493983|3.030527|3.411926|2.944213|2.442538|7.931358|5.012226|8.022274|13.663181|8.004555|6.922806|8.025119|13.676101|36.858105| |2.150602|2.306861|2.759304|3.134120|2.779367|2.315569|7.146481|4.688155|7.329246|7.344082|4.872630|4.247364|4.718577|6.793933|10.928492|388.023441| |2.582481|2.748208|3.377087|4.101498|3.617022|2.867794|10.015962|7.543964|14.206367|8.221359|5.186679|4.046761|3.986529|4.915606|7.640947|77.213775|36.858105| |2.528497|2.634184|3.146576|3.803482|3.516554|2.834438|8.563235|6.146263|7.493153|5.043870|3.748239|3.079454|3.035610|3.582786|4.811927|48.040134|12.663562|36.858105| |2.749467|2.878940|3.450034|4.148745|3.800763|3.067756|9.101968|5.960045|6.248771|4.362788|3.420413|2.826922|2.743905|3.139237|4.041318|36.424879|8.128425|15.881565|73.516695| |2.198349|2.247410|2.595644|3.063456|2.950669|2.461329|6.500096|4.554791|5.310477|4.058734|3.164455|2.703971|2.720615|3.208090|4.084962|41.389486|7.781744|13.984102|15.036822|53.358707| |2.070925|2.091484|2.356948|2.724501|2.685792|2.306764|5.507220|3.650093|3.910308|3.135844|2.578320|2.252669|2.259748|2.593220|3.135929|29.358786|5.030298|7.888807|12.499717|17.791066|36.858105| |2.105751|2.073214|2.292284|2.676079|2.753396|2.390359|5.220200|3.487953|3.488187|2.816654|2.392906|2.088373|2.055840|2.294720|2.725659|23.671784|4.114023|5.753217|9.710382|10.519417|12.474352|36.858105| |1.964518|1.922794|2.115063|2.470132|2.565857|2.237578|4.814515|3.277672|3.328800|2.770528|2.379596|2.095106|2.068195|2.299784|2.699341|22.991899|3.837852|4.801038|7.522497|8.913668|7.556655|12.371359|36.858105| |2.071971|2.044632|2.288866|2.722114|2.794386|2.375378|5.467737|3.915508|4.128928|3.392278|2.846871|2.468233|2.431268|2.733022|3.286629|28.102490|4.807378|5.637345|8.039517|10.517597|6.559257|7.556403|12.425858|36.858105| |2.044375|2.067956|2.359667|2.779978|2.730257|2.299209|5.810484|4.146943|4.864798|3.971604|3.157742|2.737223|2.772024|3.258640|4.058298|39.054015|6.457957|7.644695|9.524986|17.768340|7.820238|6.526696|7.520517|12.452771|36.858105| |1.951402|1.871367|2.018466|2.349585|2.518764|2.243511|4.430772|2.964409|2.874536|2.438788|2.164554|1.916318|1.865462|2.024632|2.330156|18.848278|3.126491|3.699762|6.117062|6.051823|4.938324|7.611271|12.518397|7.581480|4.916570|36.858105| |2.132066|2.012889|2.160067|2.548955|2.810457|2.500306|4.730695|3.192779|2.975721|2.508509|2.255778|1.977709|1.893566|2.027499|2.337703|18.358215|3.119389|3.599023|6.042256|5.526582|4.255833|6.105986|7.983979|6.634154|4.412704|15.877741|73.516695| |1.735938|1.665697|1.775147|2.023129|2.156064|1.963905|3.774280|2.451447|2.400563|2.092529|1.882937|1.696362|1.664650|1.798201|2.028947|16.308124|2.601443|3.017960|5.077769|4.869071|4.077225|5.712800|7.817331|5.249084|3.892303|14.078191|15.147881|53.358707| |3.334116|3.668338|4.622878|5.401210|4.489812|3.597251|11.811932|6.513834|6.373119|8.102573|14.363995|8.216706|5.300680|4.640181|5.296475|27.429388|4.445931|3.458597|5.807634|3.984461|2.447065|2.337483|2.318757|2.736797|2.905705|2.161067|4.084929|2.552611|97.533100| |17.723371|8.875890|5.637191|4.936840|5.624732|8.916169|6.504764|3.129785|2.554839|2.359836|2.447863|2.159883|1.899576|1.849471|2.029666|13.639623|2.256979|2.227498|4.282221|2.684385|1.881094|1.924143|1.803941|1.882498|1.847083|1.809301|3.507379|2.216635|6.418515|0.500000| |8.894273|17.710039|8.971423|5.650395|4.951702|5.662871|7.619858|3.334335|2.818256|2.675913|2.812477|2.494671|2.181304|2.106004|2.297181|15.103173|2.459656|2.358027|4.562616|2.770169|1.907920|1.879754|1.746716|1.845605|1.877455|1.698767|3.219935|2.080173|7.293947|0.213918|0.500000| |5.624217|8.885057|17.737138|8.959248|5.658425|4.966770|13.525338|4.881894|4.136253|3.923001|4.079144|3.423589|2.927596|2.850784|3.216441|20.495219|3.427609|3.124024|6.059587|3.486835|2.310495|2.199762|2.028326|2.200649|2.317595|1.910666|3.585305|2.300387|10.501125|0.123680|0.214572|0.500000| |5.645772|4.955759|5.627058|8.868610|17.758938|8.936777|12.467026|7.436288|4.694183|3.782563|3.664006|2.922933|2.525333|2.547619|3.014839|20.611367|3.870928|3.828385|7.194463|4.426611|2.941659|3.093573|2.915830|3.214270|3.050227|2.892092|5.879306|3.298540|9.871709|0.124224|0.107561|0.124148|0.500000| |8.934534|5.659008|4.964495|5.659803|8.944432|17.710492|7.453254|3.911859|2.990037|2.640299|2.674955|2.286939|2.004598|1.980391|2.227704|15.198110|2.618931|2.629895|5.009382|3.186676|2.225675|2.357538|2.229022|2.339223|2.215514|2.286465|4.595169|2.736423|7.102413|0.214722|0.124223|0.107751|0.217369|0.500000| |3.793271|3.852538|4.841218|7.179517|6.869386|4.651991|16.560613|17.580341|8.928315|6.633850|6.126387|4.286742|3.551859|3.616419|4.580456|29.119705|5.866216|4.876385|8.169368|5.402381|3.248049|3.218649|3.157663|3.832106|3.869423|2.944573|5.768578|3.315168|16.746556|0.087724|0.089370|0.121617|0.226884|0.114618|0.500000| |3.721261|3.779668|4.746238|7.019696|6.720645|4.560589|16.565305|17.641453|8.919175|5.463486|4.497816|3.407749|3.042041|3.268027|4.226705|30.947711|7.184946|7.175235|13.161960|7.096356|4.257902|4.173658|3.775325|4.415138|4.525816|3.400320|6.572779|3.742037|10.745913|0.086266|0.087899|0.119751|0.225078|0.112811|0.300596|0.500000| |2.407472|2.650441|3.100028|3.241771|2.828955|2.474120|6.613495|3.653349|4.061173|5.641521|9.028810|17.747054|8.816229|5.619313|4.980327|24.380501|3.346287|2.665477|4.430181|3.228572|2.019584|1.900156|1.910875|2.220221|2.405505|1.775450|3.275942|2.155400|16.886348|0.060069|0.069385|0.091627|0.076911|0.062481|0.106588|0.084248|0.500000| |1.923875|2.100676|2.423150|2.528251|2.239170|1.976507|5.229359|2.986621|3.587500|4.928938|5.676358|8.909971|17.726683|8.965434|5.679175|27.520417|3.278216|2.609751|4.245568|3.248888|2.024822|1.853895|1.871695|2.168790|2.442448|1.702460|3.063651|2.090972|9.625199|0.048687|0.055756|0.072283|0.061888|0.050680|0.082876|0.072164|0.213336|0.500000| |1.856892|2.013767|2.347384|2.512244|2.229481|1.936412|5.377205|3.205908|4.209711|5.579850|4.943265|5.616561|8.914375|17.735465|8.853592|44.889463|4.290241|3.300786|5.154606|4.154125|2.505966|2.198108|2.208516|2.589759|3.115618|1.935854|3.406001|2.366454|8.275429|0.046803|0.052949|0.069698|0.062721|0.049824|0.084904|0.079521|0.123456|0.214847|0.500000| |2.140754|2.178971|2.458612|2.809616|2.735430|2.360719|5.648384|3.608525|3.800417|3.044134|2.517259|2.199953|2.200469|2.512384|3.026064|27.941238|4.810344|7.649287|14.592590|12.515978|17.690159|8.819046|5.499015|4.905240|5.683483|4.095542|6.548373|4.767329|5.401863|0.053963|0.055370|0.067278|0.081707|0.062777|0.087259|0.117528|0.054949|0.054868|0.067393|0.500000| |1.854884|1.877924|2.097283|2.378312|2.336677|2.040560|4.769357|3.096799|3.383193|2.842087|2.365246|2.111020|2.152984|2.482527|2.930513|27.620423|4.295677|5.925332|9.324014|12.564248|17.523491|8.833696|6.838548|5.811692|7.122123|4.533549|6.732599|5.424094|5.001784|0.047222|0.048088|0.057593|0.070299|0.054907|0.078076|0.096574|0.052734|0.054158|0.067959|0.301842|0.500000| |2.370359|2.309059|2.557046|3.046760|3.200348|2.742890|5.877180|3.969254|3.758064|2.950119|2.518742|2.163779|2.092826|2.308575|2.764893|23.299700|4.273730|6.008332|10.839153|9.431560|8.873907|17.564021|8.826273|6.777162|5.716513|7.088675|11.783455|6.981446|5.642648|0.059696|0.057455|0.067123|0.101893|0.075308|0.101021|0.138785|0.054841|0.052155|0.060557|0.214668|0.173709|0.500000| |1.967936|1.930294|2.101947|2.404859|2.483545|2.208733|4.593789|2.963598|2.939810|2.442201|2.114729|1.872116|1.848858|2.046475|2.381091|20.326082|3.387815|4.503360|8.003035|7.635454|8.858035|17.529787|8.770354|5.494514|4.890704|6.867585|9.617729|8.107574|4.669426|0.050499|0.049037|0.056119|0.076309|0.060980|0.076567|0.096553|0.047744|0.046788|0.054925|0.211691|0.213914|0.302321|0.500000| |1.773649|1.747521|1.913545|2.194442|2.250921|1.989187|4.273821|2.842637|2.960241|2.541395|2.194984|1.967538|1.971731|2.203336|2.541576|21.865927|3.441496|4.180925|6.560318|7.834744|6.843965|8.871602|17.491479|8.877066|6.789435|8.888617|10.490216|10.363058|4.757937|0.045552|0.044528|0.051479|0.069723|0.054951|0.076098|0.088377|0.049935|0.050006|0.059701|0.140289|0.203008|0.174013|0.215522|0.500000| |2.317013|2.263917|2.546578|3.111571|3.263259|2.715980|6.238735|4.665437|4.640665|3.672939|3.099514|2.621817|2.516847|2.782040|3.388997|27.667908|5.094785|5.829128|8.513761|9.366417|5.708791|6.777306|8.885941|17.580815|8.848078|7.116019|13.211267|6.522048|6.870920|0.057955|0.056044|0.067002|0.107803|0.074449|0.129687|0.150800|0.065653|0.061844|0.071700|0.127606|0.133148|0.198339|0.138927|0.174520|0.500000| |1.920654|1.890728|2.096869|2.461492|2.533929|2.187510|4.887049|3.430491|3.637442|3.148460|2.709574|2.395886|2.373728|2.643349|3.091578|25.530268|4.078563|4.410471|6.467849|7.641494|4.916981|5.495394|8.804216|17.533687|8.868789|6.821818|10.764873|6.994034|5.852239|0.048843|0.047702|0.056141|0.080341|0.060247|0.096290|0.103223|0.060309|0.059392|0.070120|0.108040|0.130368|0.138760|0.123089|0.215947|0.303041|0.500000| |1.835826|1.861551|2.100799|2.416914|2.366362|2.035175|4.970230|3.390528|3.963741|3.438943|2.801507|2.505804|2.595949|3.066948|3.666044|35.534961|5.114848|5.824126|7.863421|12.524043|7.065048|5.726601|6.739762|8.808736|17.538372|4.487036|6.895747|5.155287|5.757902|0.046517|0.047472|0.057798|0.072200|0.054689|0.088691|0.100570|0.061594|0.064605|0.084002|0.144872|0.213705|0.132268|0.128371|0.198634|0.173403|0.214935|0.500000| |2.092744|2.134203|2.462684|2.915543|2.819736|2.349464|6.238651|4.561163|5.763648|4.815598|3.705738|3.180249|3.237531|3.882065|4.996197|47.989070|7.643021|7.226949|8.888307|12.394566|5.663011|4.895233|5.500227|8.858767|17.684247|4.094976|6.898532|4.518049|7.458738|0.052263|0.053747|0.067592|0.087204|0.062370|0.120015|0.130882|0.076213|0.077861|0.101369|0.127430|0.144969|0.128135|0.107712|0.139677|0.215695|0.212946|0.303960|0.500000| |1.630989|1.578470|1.684834|1.902541|1.999410|1.824633|3.570398|2.297899|2.291005|2.013304|1.804966|1.638340|1.623594|1.764655|1.981019|16.128218|2.518844|2.933623|4.926350|4.818083|4.151964|5.566799|7.309669|4.859387|3.828113|9.226674|10.815082|26.127761|4.005710|0.042569|0.040461|0.044912|0.061639|0.051507|0.062798|0.070997|0.042410|0.041764|0.047804|0.098757|0.118157|0.130901|0.169944|0.233638|0.118152|0.132550|0.107763|0.089691|0.500000| |1.702561|1.619806|1.708326|1.936341|2.085257|1.926062|3.561212|2.286019|2.207428|1.941412|1.770862|1.601530|1.563316|1.671598|1.870533|14.759177|2.347711|2.675879|4.571175|4.172921|3.425172|4.593750|5.687347|4.282173|3.287253|9.410757|13.720540|26.049371|4.005761|0.044674|0.041355|0.044987|0.064980|0.055350|0.063677|0.070798|0.041837|0.040246|0.044828|0.084462|0.092370|0.121334|0.134327|0.151368|0.113959|0.118407|0.088388|0.080294|0.309829|0.500000| 1674.025042 -9716.329746 3673.816467 -195.190976 -4563.679213 2887.887843 -1675.791371 2.001055 408B00000000001F 4462887DB1281117 43E5F719B584D1E2 420BA10070000000 B7D399AAD78748FF 43E0858F7A52B309