Version2.1 2021-01-13T18:41:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 09-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1ccc2c(c1)OCCO2)NC(=O)CSc3c4cc(sc4ncn3)c5ccccc5 C21257862 RHF 6-31G(d) (6D,7F) C[C@H](c1ccc2c(c1)OCCO2)NC(=O)CSc3c4cc(sc4ncn3)c5ccccc5 C01[X(C24H21N3O3S2)] 153 C1 530 O=C(N[C@@H](c1ccc2c(c1)OCCO2)C)CSc1ncnc2c1cc(s2)c1ccccc1 O=C(N[C@@H](c1ccc2c(c1)OCCO2)C)CSc1ncnc2c1cc(s2)c1ccccc1 C[C@@H](NC(=O)CSc1ncnc2sc(cc12)c3ccccc3)c4ccc5OCCOc5c4 InChIKey=IURUBTBXDDHYBA-OAHLLOKOSA-N InChI=1S/C24H21N3O3S2/c1-15(17-7-8-19-20(11-17)30-10-9-29-19)27-22(28)13-31-23-18-12-21(16-5-3-2-4-6-16)32-24(18)26-14-25-23/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,27,28)/t15-/m1/s1 InChI=1/C24H21N3O3S2/c1-15(17-7-8-19-20(11-17)30-10-9-29-19)27-22(28)13-31-23-18-12-21(16-5-3-2-4-6-16)32-24(18)26-14-25-23/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,27,28)/t15-/m1/s1/f/h27H C[C@H](c1ccc2c(c1)OCCO2)NC(=O)CSc3c4cc(sc4ncn3)c5ccccc5 C01[X(C24H21N3O3S2)] 153 C01 530 O=C(N[C@@H](c1ccc2c(c1)OCCO2)C)CSc1ncnc2c1cc(s2)c1ccccc1 O=C(N[C@@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)C)CS[C]1[N][CH][N][C]2[C]1[CH]=C(S2)[C]1[CH][CH][CH][CH][CH]1 C[C@@H](NC(=O)CS[C]1[N][CH][N][C]2SC(=C[C]12)[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][C]5OCCO[C]5[CH]4 InChIKey=IURUBTBXDDHYBA-OAHLLOKOSA-N InChI=1S/C24H21N3O3S2/c1-15(17-7-8-19-20(11-17)30-10-9-29-19)27-22(28)13-31-23-18-12-21(16-5-3-2-4-6-16)32-24(18)26-14-25-23/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,27,28)/t15-/m1/s1 InChI=1/C24H21N3O3S2/c1-15(17-7-8-19-20(11-17)30-10-9-29-19)27-22(28)13-31-23-18-12-21(16-5-3-2-4-6-16)32-24(18)26-14-25-23/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,27,28)/t15-/m1/s1/f/h27H 3111.0681391931 -2104.0425377 1-A 32861.9809 121 409 530 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97693 -91.96146 -20.59913 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 1 6 6 6 6 6 6 8 6 6 8 7 6 8 6 16 6 6 6 6 16 6 7 6 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 5495.5529 57196.0504 59598.0330 0.99999 0.00380 -0.00015 -0.00380 0.99999 -0.00234 0.00014 0.00234 1.00000 1 0.01576 0.00151 0.00145 0.32840 0.03155 0.03028 6.79 19.41 32.00 37.95 56.99 64.77 84.48 95.14 106.96 121.35 150.52 167.82 188.76 202.01 219.21 268.11 298.77 307.27 361.02 371.53 389.83 401.60 413.65 426.48 475.39 507.23 541.17 582.70 608.50 619.44 654.29 658.26 685.83 690.02 730.75 751.99 767.43 770.72 826.05 833.17 874.64 893.97 932.96 948.30 948.95 954.69 978.73 1014.91 1030.78 1079.13 1087.61 1099.76 1115.54 1157.06 1181.49 1194.97 1230.05 1252.39 1262.67 1314.28 1346.99 1361.34 1378.43 1386.20 1403.51 1409.83 1446.10 1468.01 1471.18 1493.75 1512.98 1516.94 1536.32 1549.96 1566.78 1588.87 1589.26 1624.11 1632.44 1636.99 1704.21 1710.24 1728.84 1738.70 1748.56 1757.92 1776.60 1780.43 1793.56 1840.11 1844.79 1867.80 1880.61 1882.44 1904.90 1912.60 1915.48 1936.31 1954.86 2004.69 2007.24 2030.93 2033.80 2050.05 2095.75 2103.06 2125.34 2156.20 2172.67 2184.31 2214.08 2249.06 2252.87 2276.85 2304.23 2311.52 2319.77 2346.56 2372.74 2380.73 2385.95 2398.20 2428.72 2450.02 2490.74 2516.59 2546.37 2562.78 2573.55 2604.46 2624.94 2803.84 4627.60 4637.27 4647.07 4699.84 4702.47 4726.35 4756.55 4761.72 4762.69 4776.35 4833.68 4842.43 4846.08 4860.51 4869.37 4872.27 4882.00 4882.78 4893.42 4910.06 5583.87 0.442404 0.468654 0.469598 0.379381 -2103.600134 -2103.573883 -2103.572939 -2103.663157 3.025927D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE C[C@H](c1ccc2c(c1)OCCO2)NC(=O)CSc3c4cc(sc4ncn3)c5ccccc5 C21257862 RHF 6-31G(d) (6D,10F) C1 463.102435 |X|Y|Z| 47.668458 32.136317 171.921287 64.099152 30 6 7 8 16 23 3 2 2 |36.858105| |12.448353|36.858105| |8.951099|17.614877|0.500000| |7.489476|12.541503|0.249092|36.858105| |6.100112|7.494319|0.155350|13.665657|36.858105| |4.312391|4.997392|0.116650|7.897733|13.794420|36.858105| |3.724491|4.418615|0.111235|6.822040|7.941216|13.759294|36.858105| |3.978476|5.013725|0.134173|7.900069|6.892758|7.958879|13.734569|36.858105| |5.260081|7.571190|0.206733|13.758138|7.978469|6.901829|7.934759|13.749558|36.858105| |3.231354|3.910215|0.110784|5.242450|4.624078|5.226483|7.960708|14.044957|8.081335|73.516695| |2.682652|3.132255|0.086857|4.031446|3.888137|4.680949|7.071339|8.186250|5.304042|24.083403|36.858105| |2.647900|2.977668|0.079948|3.872537|4.045107|5.303870|8.192743|7.070125|4.679564|14.173615|12.582470|36.858105| |2.963785|3.360899|0.086847|4.591263|5.250470|8.064879|14.038439|7.954676|5.216903|12.074611|7.975516|13.547995|73.516695| |7.704442|13.005003|0.257176|7.834883|6.208369|4.391196|3.818112|4.120070|5.516241|5.928698|2.801568|2.657544|5.374013|53.358707| |5.962861|7.729289|0.203259|5.176721|4.314189|3.354359|3.038692|3.298385|4.202638|5.023639|2.418661|2.273247|4.468759|19.233886|36.858105| |5.844657|6.793030|0.205979|4.515545|3.698411|2.956786|2.748043|3.036111|3.861585|4.748223|2.274605|2.128200|4.094527|11.547064|15.871138|73.516695| |4.190580|5.012705|0.131045|3.998648|3.627223|2.972850|2.696116|2.839016|3.395272|4.413253|2.197572|2.074749|4.084939|10.777481|12.523592|14.150661|36.858105| |3.317518|3.671215|0.102097|3.000700|2.733086|2.332532|2.172123|2.299023|2.681617|3.702048|1.866284|1.758777|3.381396|6.529729|6.988679|11.838635|10.521488|388.023441| 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|2.010923|2.148439|0.058828|1.949414|1.885502|1.714942|1.618256|1.658289|1.811825|2.748676|1.449280|1.384104|2.636228|3.471347|2.942883|4.951784|3.757158|33.946603|8.092603|13.737074|8.095289|7.630040|77.988344|36.858105| |1.988838|2.140166|0.057869|1.976630|1.940587|1.778189|1.670260|1.693522|1.832868|2.796954|1.486129|1.425084|2.732223|3.479353|2.866969|4.689933|3.702617|30.063244|6.942593|7.924133|5.256846|5.005899|50.014201|14.370816|53.358707| |2.235384|2.443327|0.065245|2.255677|2.224112|2.019969|1.878859|1.898499|2.066079|3.098908|1.640033|1.572443|3.046461|4.092439|3.364634|5.304765|4.600587|34.659630|8.401095|7.180243|4.670709|4.118725|35.053419|8.621657|19.852239|36.858105| |2.622919|2.911705|0.077554|2.614361|2.535953|2.248578|2.077266|2.120391|2.357692|3.421953|1.783237|1.700652|3.309989|5.093797|4.384997|6.701381|6.741597|50.585472|14.502382|8.071253|5.073390|4.095768|30.843511|7.157537|10.967743|14.307949|53.358707| 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|1.427760|1.456468|0.041329|1.324599|1.260319|1.166138|1.129478|1.174708|1.271523|2.007614|1.060296|1.013333|1.870349|2.148944|1.774224|3.282107|1.910480|16.566078|2.446226|2.924772|3.675109|4.463438|25.115928|2.838228|3.254995|2.143985|2.922235|6.829428|7.933566|13.753696|36.858105| |1.543386|1.585536|0.045337|1.431519|1.349856|1.243247|1.206950|1.263885|1.376789|2.160968|1.135208|1.078719|1.989250|2.346489|1.961484|3.664037|2.110876|18.750749|2.720155|3.271550|4.294232|5.063639|26.289408|3.058431|3.445709|2.290712|3.178718|7.899999|6.883489|7.953494|13.747399|36.858105| |1.692434|1.753749|0.050069|1.572434|1.479237|1.354187|1.309698|1.372705|1.503960|2.334238|1.222156|1.158713|2.147309|2.637589|2.239403|4.164606|2.463746|22.779451|3.379050|4.274924|6.175304|7.657843|33.827298|3.877264|4.169935|2.737300|3.823487|13.674559|7.945218|6.884468|7.934330|13.768908|36.858105| 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|6.405617|6.914368|0.139790|8.867632|17.713067|8.980512|5.661005|4.962124|5.654679|6.518908|3.205211|3.367105|7.556800|8.632792|4.438071|6.656222|3.799595|20.151843|2.510997|2.124495|1.926348|1.708894|11.873061|1.955069|2.747263|2.325026|3.617751|1.537845|1.417816|1.303860|1.284923|1.371253|1.505462|0.153758|0.220246|0.135821|0.500000| |3.717253|4.065897|0.096202|5.615492|8.879868|17.731798|8.994718|5.672689|4.968299|7.515215|4.065611|4.849211|13.206151|5.107334|2.970627|4.673212|2.717504|15.394999|2.007613|1.749065|1.597122|1.448493|10.226963|1.652423|2.348569|1.955350|2.922407|1.317958|1.227054|1.137847|1.122420|1.189964|1.293016|0.100868|0.113019|0.085955|0.215202|0.500000| 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|2.561891|3.036152|0.083759|3.854671|3.762583|4.499079|6.412506|6.992617|4.891444|16.548019|17.545725|8.886795|12.791537|3.829727|2.441715|4.032056|2.262093|13.597093|1.780834|1.588918|1.476269|1.352162|9.500701|1.505789|2.115406|1.721913|2.538942|1.245343|1.150239|1.076513|1.077944|1.154380|1.246770|0.071796|0.068788|0.063487|0.087208|0.110389|0.124995|0.299834|0.500000| |2.678383|2.931862|0.079171|3.755473|3.874435|4.898637|7.007181|6.419342|4.503325|12.785320|8.885841|17.545724|16.547036|3.481430|2.198106|3.707402|1.983241|12.067173|1.561420|1.404846|1.321819|1.214484|8.466487|1.327335|1.849377|1.491759|2.198735|1.129617|1.052597|0.991775|0.993250|1.056607|1.131046|0.079133|0.073116|0.065061|0.090528|0.124738|0.110712|0.213131|0.173928|0.500000| |2.319871|2.573199|0.069146|3.224333|3.410864|4.366567|5.939462|5.128573|3.736010|10.161431|8.830915|17.628828|16.887630|3.203834|2.046439|3.409635|1.900768|11.584202|1.529599|1.379380|1.289268|1.191119|8.397330|1.317276|1.852798|1.495676|2.179843|1.105003|1.031938|0.970726|0.968912|1.028077|1.101635|0.066429|0.064105|0.057272|0.081697|0.117599|0.092825|0.208974|0.213190|0.299807|0.500000| |6.050954|8.980258|0.186307|7.600971|6.874680|4.871630|4.095233|4.238758|5.380011|6.006505|2.899467|2.774213|5.751754|26.073664|9.404327|10.874769|7.615822|31.734743|3.704876|2.917284|2.556823|2.185632|15.019725|2.584717|3.612216|3.186761|5.367903|1.911270|1.718060|1.552751|1.530658|1.661195|1.868283|0.130490|0.167300|0.149024|0.199359|0.116518|0.133205|0.070529|0.082353|0.072885|0.068587|0.500000| |4.108498|4.650613|0.115668|3.838161|3.681212|3.014518|2.662322|2.720337|3.183530|4.190475|2.114830|2.035026|4.058769|9.713892|8.863176|10.905373|17.624058|56.377606|6.570458|4.479940|3.631741|2.952830|20.236481|3.756031|5.202967|4.881735|9.641202|2.457800|2.173441|1.906326|1.846149|2.009199|2.329149|0.092707|0.115965|0.118562|0.111724|0.078097|0.085102|0.053347|0.060434|0.054051|0.052050|0.208815|0.500000| |3.734553|4.668619|0.123891|3.993680|3.630361|3.048915|2.809021|2.969341|3.501397|4.643706|2.326542|2.168457|4.270621|9.594308|8.871076|10.999658|17.615685|56.392639|6.550879|4.471313|3.625941|2.948615|20.210075|3.748003|5.190267|4.866553|9.600640|2.455285|2.135438|1.880383|1.844725|2.037500|2.374280|0.087256|0.099849|0.104896|0.102659|0.077160|0.096156|0.058643|0.067612|0.056838|0.055318|0.209089|0.303519|0.500000| |2.262221|2.369108|0.067219|2.049532|1.908513|1.701683|1.619723|1.702790|1.910996|2.835391|1.461828|1.384272|2.603639|3.732735|3.380011|6.298785|3.941894|44.659944|6.368232|8.556445|17.760078|8.949213|37.374690|5.660222|5.662023|3.927036|6.065227|6.705307|4.673758|3.753929|3.702944|4.495442|6.410455|0.056804|0.060408|0.068828|0.054508|0.044733|0.054597|0.038556|0.041458|0.037405|0.036176|0.072477|0.100867|0.100566|0.500000| |2.168659|2.376641|0.062833|2.243500|2.250990|2.068994|1.917736|1.914154|2.056609|3.118650|1.666101|1.606161|3.130404|3.952181|3.128471|4.873860|4.146601|28.698388|5.918278|5.111303|3.697576|3.369665|28.611777|5.980227|12.764568|17.734423|12.694706|2.676344|2.435582|2.070602|1.925068|2.035884|2.379482|0.053792|0.061429|0.060907|0.065476|0.056153|0.055581|0.042878|0.048879|0.042102|0.042637|0.087461|0.125185|0.124830|0.089412|0.500000| 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