Version2.1 2021-01-07T01:33:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 14-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1CSc2nnc(s2)N3C4=C([C@H](C(=C3N)C#N)c5ccsc5)C(=O)CCC4)Cl C12374471 RHF 6-31G(d) (6D,7F) c1cc(ccc1CSc2nnc(s2)N3C4=C([C@H](C(=C3N)C#N)c5ccsc5)C(=O)CCC4)Cl C01[X(C23H18Cl1N5O1S3)] 147 C1 547 N#CC1=C(N)N(c2nnc(s2)SCc2ccc(cc2)Cl)C2=C([C@H]1c1ccsc1)C(=O)CCC2 N#CC1=C(N)N(c2nnc(s2)SCc2ccc(cc2)Cl)C2=C([C@H]1c1ccsc1)C(=O)CCC2 NC1=C(C#N)[C@H](c2cscc2)C3=C(CCCC3=O)N1c4sc(SCc5ccc(Cl)cc5)nn4 InChIKey=CEJGVQIAMFCSND-IBGZPJMESA-N InChI=1S/C23H18ClN5OS3/c24-15-6-4-13(5-7-15)11-32-23-28-27-22(33-23)29-17-2-1-3-18(30)20(17)19(14-8-9-31-12-14)16(10-25)21(29)26/h4-9,12,19H,1-3,11,26H2/t19-/m0/s1 InChI=1/C23H18ClN5OS3/c24-15-6-4-13(5-7-15)11-32-23-28-27-22(33-23)29-17-2-1-3-18(30)20(17)19(14-8-9-31-12-14)16(10-25)21(29)26/h4-9,12,19H,1-3,11,26H2/t19-/m0/s1 c1cc(ccc1CSc2nnc(s2)N3C4=C([C@H](C(=C3N)C#N)c5ccsc5)C(=O)CCC4)Cl C01[X(C23H18Cl1N5O1S3)] 147 C01 547 N#CC1=C(N)N(c2nnc(s2)SCc2ccc(cc2)Cl)C2=C([C@H]1c1ccsc1)C(=O)CCC2 N#CC1=C(N)N(C2=N[N][C](S2)SC[C]2[CH][CH][C]([CH][CH]2)Cl)C2=C([C@H]1[C]1=CSC=[CH]1)C(=O)CCC2 NC1=C(C#N)[C@H](c2cscc2)C3=C(CCCC3=O)N1C4=N[N][C](SC[C]5[CH][CH][C](Cl)[CH][CH]5)S4 InChIKey=CEJGVQIAMFCSND-IBGZPJMESA-N InChI=1S/C23H18ClN5OS3/c24-15-6-4-13(5-7-15)11-32-23-28-27-22(33-23)29-17-2-1-3-18(30)20(17)19(14-8-9-31-12-14)16(10-25)21(29)26/h4-9,12,19H,1-3,11,26H2/t19-/m0/s1 InChI=1/C23H18ClN5OS3/c24-15-6-4-13(5-7-15)11-32-23-28-27-22(33-23)29-17-2-1-3-18(30)20(17)19(14-8-9-31-12-14)16(10-25)21(29)26/h4-9,12,19H,1-3,11,26H2/t19-/m0/s1 3779.5690528932 -2880.5114956 1-A 28334.8454 132 415 547 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83650 -92.02376 -91.99067 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1735.99 1738.42 1752.56 1765.88 1807.28 1812.72 1821.86 1834.58 1879.33 1898.02 1905.28 1915.12 1920.93 1943.43 1969.16 2009.00 2017.12 2054.49 2082.12 2098.08 2112.21 2137.46 2169.81 2198.87 2202.59 2219.48 2247.80 2255.71 2319.07 2324.44 2334.99 2344.43 2369.04 2372.16 2409.16 2537.85 2543.01 2549.08 2572.30 2601.19 2646.08 2702.95 2837.44 3698.24 4602.46 4616.08 4629.56 4696.53 4699.21 4709.66 4729.06 4733.06 4813.71 4847.83 4848.58 4897.73 4899.05 4921.00 4954.48 4958.03 5447.96 5602.18 0.403563 0.431449 0.432393 0.338619 -2880.107933 -2880.080047 -2880.079102 -2880.172876 3.145195D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE c1cc(ccc1CSc2nnc(s2)N3C4=C([C@H](C(=C3N)C#N)c5ccsc5)C(=O)CCC4)Cl C12374471 RHF 6-31G(d) (6D,10F) C1 511.036203 |X|Y|Z| 52.133849 45.517420 153.443908 71.408355 28 6 7 16 22 3 3 |36.858105| |13.765973|36.858105| |7.983350|13.777068|36.858105| |6.880317|7.917325|13.777964|36.858105| |7.970614|6.880549|7.983569|13.765272|36.858105| |13.714474|7.894443|6.868961|7.894364|13.715665|36.858105| |7.564545|5.018176|4.448787|5.018135|7.564802|12.626581|36.858105| |5.435124|4.061590|3.681983|4.055381|5.420595|6.993605|10.392984|388.023441| |3.873899|3.062515|2.813869|3.059219|3.867377|4.638190|6.920412|77.259946|36.858105| |3.626114|2.882941|2.654096|2.883470|3.627232|4.320894|6.554469|50.287488|14.914599|53.358707| |2.891966|2.395905|2.230798|2.396357|2.892799|3.301226|4.464716|34.800250|8.650236|19.037659|53.358707| |2.652804|2.235497|2.091265|2.234169|2.650641|2.978319|3.849315|33.050559|8.054730|11.802082|20.479732|36.858105| |2.968844|2.484790|2.318393|2.479866|2.960569|3.348868|4.291822|44.511802|10.970510|10.215311|10.223280|10.933707|388.023441| |2.224540|1.922797|1.812833|1.921001|2.221807|2.443154|3.002108|24.802151|5.078601|7.329057|11.018108|13.594500|49.123887|53.358707| |2.000472|1.758100|1.685319|1.800726|2.063536|2.209091|2.647393|21.603957|4.118600|5.819139|7.829131|7.782722|38.282726|18.402706|36.858105| |1.774873|1.582115|1.520125|1.610651|1.815185|1.929057|2.251188|18.224484|3.272173|4.525567|5.680919|5.261215|29.868535|10.948024|14.278615|36.858105| |1.710057|1.529720|1.457076|1.523504|1.701461|1.825034|2.107439|17.109814|3.008091|4.100229|5.016978|4.607135|27.595973|9.199653|7.655543|12.531173|36.858105| |1.564324|1.411010|1.348470|1.406311|1.557983|1.660610|1.894679|15.085706|2.584500|3.558359|4.270212|3.721573|22.643143|6.911834|5.798235|9.016184|17.601754|0.500000| |1.829784|1.620810|1.524903|1.583352|1.776751|1.939054|2.267315|18.219188|3.280235|4.582471|5.788302|5.284315|29.489809|10.961030|6.850386|7.763691|12.584810|0.249098|36.858105| |2.081257|1.812643|1.693182|1.764752|2.010135|2.226366|2.676811|21.628960|4.143083|5.951545|8.132548|7.885132|37.604909|18.538566|7.855995|6.844660|7.653775|0.160384|14.201482|36.858105| |2.238419|1.929806|1.774922|1.830026|2.087624|2.361037|2.861717|22.559847|4.299102|6.377013|8.443456|7.060127|35.409549|11.121559|5.272372|4.603094|5.035470|0.117267|7.890654|13.908130|53.358707| |1.699571|1.518171|1.422584|1.461470|1.621619|1.771825|2.037700|16.030348|2.772894|3.885796|4.691844|3.978916|23.579624|7.065852|4.554689|5.087086|7.467837|0.198176|13.318610|7.988069|9.132207|36.858105| |1.599828|1.439237|1.346336|1.373552|1.511576|1.650200|1.874179|14.532974|2.446893|3.429938|4.020166|3.285887|20.133368|5.456092|3.588364|3.939168|5.309895|0.151098|7.414533|5.584441|7.299448|16.722531|53.358707| |1.699487|1.529090|1.457793|1.518991|1.685761|1.802995|2.054873|17.124434|2.921164|3.811981|4.435065|4.096296|27.729591|7.207277|5.678449|7.557127|12.495844|0.249819|7.502578|5.653599|5.716199|5.682908|6.095472|36.858105| 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|17.711656|8.957800|5.673057|4.955386|5.656055|8.907347|7.008352|38.048755|3.995620|5.125352|4.102454|2.760762|21.838041|3.146719|2.045504|1.816953|1.769649|0.044891|1.918883|2.194786|3.273839|1.794195|2.305905|1.756219|1.592441|1.577555|12.449955|1.882775|1.625335|2.650569|1.621382|1.808774|2.056720|31.649690|0.500000| |8.901023|17.750472|8.925883|5.642149|4.958520|5.624918|4.090197|24.772538|2.736313|3.525885|2.991789|2.066858|16.224983|2.450827|1.645006|1.493373|1.457391|0.037489|1.548321|1.719880|2.504624|1.464274|1.902148|1.460521|1.353626|1.354383|10.560311|1.554762|1.366234|2.256672|1.370822|1.512840|1.667413|53.814317|0.215550|0.500000| |4.958387|5.642137|8.926295|17.750308|8.900445|5.624848|4.090148|24.723056|2.732142|3.526802|2.992624|2.064994|16.176980|2.447270|1.708086|1.536528|1.447907|0.037287|1.491710|1.649108|2.305402|1.377315|1.763484|1.445030|1.363885|1.355893|10.251594|1.500859|1.438910|2.356123|1.491713|1.687216|1.817634|53.818758|0.107609|0.124241|0.500000| |5.656000|4.955485|5.673200|8.957715|17.711379|8.907761|7.008588|37.871391|3.982768|5.128328|4.104704|2.756374|21.721701|3.139241|2.170917|1.896435|1.752751|0.044546|1.814100|2.053039|2.862284|1.640815|2.070468|1.729470|1.609241|1.579952|11.952214|1.789236|1.752108|2.816097|1.833198|2.132307|2.361238|31.650455|0.124149|0.107611|0.215541|0.500000| |7.100961|4.710540|3.979338|4.202828|5.652416|8.838277|17.652478|56.479382|6.604211|9.382715|6.405733|3.932999|29.686919|4.182398|2.646389|2.255040|2.137658|0.053455|2.348640|2.803004|4.213965|2.132395|2.681770|2.063973|1.835840|1.777910|13.878201|2.178433|1.981824|3.159232|1.999130|2.283919|2.713648|23.527791|0.212665|0.111677|0.096823|0.143422|0.500000| 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|1.505377|1.373096|1.354346|1.454575|1.613956|1.650007|1.862195|14.505649|2.404832|3.330987|3.818056|3.103216|19.648208|4.915211|4.924204|5.570576|4.071965|0.112787|3.278233|3.139619|3.530455|2.737828|3.262219|3.607772|3.738398|3.091737|18.690387|2.961573|9.006749|13.483749|17.601447|8.744357|5.493656|9.744964|0.041824|0.035896|0.039418|0.047723|0.050580|0.054538|0.066288|0.070315|0.118684|0.080471|0.075034|0.500000| |1.583351|1.431417|1.402313|1.504862|1.683798|1.739591|1.994453|15.235706|2.598676|3.738762|4.459256|3.540467|20.778702|5.795569|5.951248|6.321400|4.385347|0.121029|3.733801|3.663695|4.085931|3.075271|3.623145|3.540469|3.381730|2.784636|17.675498|2.931867|9.023906|11.855930|17.496394|8.834048|6.850950|10.018695|0.044237|0.037382|0.040523|0.049734|0.054866|0.058896|0.075941|0.082971|0.102698|0.070877|0.076738|0.302576|0.500000| |1.823041|1.640077|1.618669|1.761796|1.993549|2.039977|2.349051|19.161494|3.268440|4.364535|4.965207|4.247578|28.149967|6.378053|6.682520|6.173108|4.282095|0.105693|3.547482|3.652646|4.061990|2.819950|3.292500|4.045930|3.982525|3.428862|21.877252|3.492575|6.834124|9.093561|8.875020|17.536120|8.880309|11.442636|0.050337|0.042364|0.047489|0.059677|0.062477|0.069143|0.073456|0.081026|0.114179|0.087046|0.089306|0.212577|0.173551|0.500000| |1.794629|1.616538|1.605710|1.761188|1.997556|2.024757|2.334792|18.110791|3.068051|4.314034|4.912005|3.868454|24.133296|5.626576|5.541317|4.874511|3.513793|0.090194|3.110369|3.277121|3.784295|2.550392|3.028282|3.148901|3.038986|2.653433|17.367908|2.775730|5.519280|7.612343|8.829406|17.570351|8.870945|11.353602|0.049275|0.041620|0.047727|0.060471|0.062242|0.070501|0.068725|0.078192|0.088030|0.068406|0.073423|0.208911|0.212870|0.303236|0.500000| 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