Version2.1 2021-01-09T18:58:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(c(c1)Cl)N(c2nc(cs2)CSc3nnc(n3N)c4ccoc4C)C(=O)C)C C26127808 RHF 6-31G(d) (6D,7F) Cc1cc(c(c(c1)Cl)N(c2nc(cs2)CSc3nnc(n3N)c4ccoc4C)C(=O)C)C C01[X(C21H21Cl1N6O2S2)] 153 C1 534 Cc1cc(C)c(c(c1)Cl)N(c1scc(n1)CSc1nnc(n1N)c1ccoc1C)C(=O)C Cc1cc(C)c(c(c1)Cl)N(c1scc(n1)CSc1nnc(n1N)c1ccoc1C)C(=O)C CC(=O)N(c1scc(CSc2nnc(n2N)c3ccoc3C)n1)c4c(C)cc(C)cc4Cl InChIKey=PRUQVUKENQYXIT-UHFFFAOYSA-N InChI=1S/C21H21ClN6O2S2/c1-11-7-12(2)18(17(22)8-11)27(14(4)29)20-24-15(9-31-20)10-32-21-26-25-19(28(21)23)16-5-6-30-13(16)3/h5-9H,10,23H2,1-4H3 InChI=1/C21H21ClN6O2S2/c1-11-7-12(2)18(17(22)8-11)27(14(4)29)20-24-15(9-31-20)10-32-21-26-25-19(28(21)23)16-5-6-30-13(16)3/h5-9H,10,23H2,1-4H3 Cc1cc(c(c(c1)Cl)N(c2nc(cs2)CSc3nnc(n3N)c4ccoc4C)C(=O)C)C C01[X(C21H21Cl1N6O2S2)] 153 C01 534 Cc1cc(C)c(c(c1)Cl)N(c1scc(n1)CSc1nnc(n1N)c1ccoc1C)C(=O)C C[C]1[CH][C]([C]([C]([CH]1)Cl)N([C]1SC=[C]([N]=1)CS[C]1[N][N][C](N1N)[C]1[CH]=COC=1C)C(=O)C)C C[C]1[CH][C](C)[C]([C](Cl)[CH]1)N(C(C)=O)c2scc(CS[C]3[N][N][C](N3N)c4ccoc4C)n2 InChIKey=PRUQVUKENQYXIT-UHFFFAOYSA-N InChI=1S/C21H21ClN6O2S2/c1-11-7-12(2)18(17(22)8-11)27(14(4)29)20-24-15(9-31-20)10-32-21-26-25-19(28(21)23)16-5-6-30-13(16)3/h5-9H,10,23H2,1-4H3 InChI=1/C21H21ClN6O2S2/c1-11-7-12(2)18(17(22)8-11)27(14(4)29)20-24-15(9-31-20)10-32-21-26-25-19(28(21)23)16-5-6-30-13(16)3/h5-9H,10,23H2,1-4H3 3620.8881613204 -2538.3176904 1-A 23677.4041 127 407 534 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83822 -91.98100 -91.96326 -20.62536 -20.55586 -15.65842 -15.63257 -15.62431 -15.56889 -15.56455 -15.56311 -11.37682 -11.35450 -11.32192 -11.31728 -11.30571 -11.29587 -11.29575 -11.27730 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45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 17 7 6 7 6 6 16 6 16 6 7 7 6 7 7 6 6 6 8 6 6 6 8 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 14.00307 12.00000 12.00000 31.97207 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 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 1.00783 8437.6896 37580.9106 41417.9736 0.99996 0.00747 0.00504 -0.00750 0.99995 0.00607 -0.00499 -0.00611 0.99997 1 0.01027 0.00230 0.00209 0.21389 0.04802 0.04357 11.91 14.74 24.92 37.62 43.29 50.33 61.83 70.33 86.04 115.00 121.84 133.73 154.06 156.57 180.80 196.53 206.98 228.52 247.43 281.83 293.49 301.09 330.21 350.84 357.08 363.37 384.85 405.80 412.23 433.61 465.55 490.47 502.00 565.65 580.02 592.23 594.15 625.25 652.96 653.29 673.24 792.85 815.04 855.48 876.28 883.88 899.21 911.11 930.47 941.95 963.01 970.37 1011.57 1037.97 1055.62 1065.61 1105.71 1110.87 1147.50 1173.72 1184.83 1199.37 1235.28 1289.39 1304.49 1330.85 1350.91 1400.23 1419.72 1439.24 1443.72 1452.77 1485.06 1494.36 1513.12 1532.79 1564.65 1569.01 1594.43 1600.37 1655.14 1672.46 1683.79 1687.96 1689.70 1690.67 1719.93 1758.71 1787.97 1816.03 1818.60 1818.82 1849.83 1880.09 1900.19 1958.56 1970.46 2007.85 2034.65 2052.40 2077.49 2096.52 2113.21 2152.14 2163.67 2215.85 2248.83 2249.80 2255.50 2264.57 2267.77 2309.08 2318.72 2320.40 2332.55 2336.83 2340.48 2346.71 2348.51 2350.40 2360.23 2389.64 2441.95 2450.55 2474.71 2534.68 2542.58 2545.86 2602.50 2613.74 2684.91 2842.84 4618.11 4623.53 4631.40 4662.40 4698.49 4698.76 4717.93 4733.19 4734.18 4745.77 4761.22 4808.94 4821.68 4825.00 4836.32 4886.20 4956.94 4994.45 5028.40 5368.83 5509.86 0.432449 0.462507 0.463451 0.364365 -2537.885241 -2537.855183 -2537.854239 -2537.953326 3.323394D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE Cc1cc(c(c(c1)Cl)N(c2nc(cs2)CSc3nnc(n3N)c4ccoc4C)C(=O)C)C C26127808 RHF 6-31G(d) (6D,10F) C1 488.085595 |X|Y|Z| 59.018102 37.705166 137.013013 67.305306 24 6 7 8 16 16 5 1 2 |36.858105| |12.612747|36.858105| |7.563600|13.691129|36.858105| |5.005852|7.844395|13.769486|36.858105| |4.425309|6.816952|7.964643|13.637956|36.858105| |5.027238|7.950760|6.955477|7.939249|13.772683|36.858105| |7.560767|13.776197|7.987991|6.831868|7.893635|13.756150|36.858105| |3.662276|4.783115|4.252910|4.749470|7.011428|10.943857|7.086058|448.794386| |3.319862|4.505794|5.138554|7.771214|13.290005|7.784396|5.115223|50.852979|53.358707| |2.935275|3.796943|4.253918|5.865114|7.900623|5.826062|4.223948|42.833688|18.546630|36.858105| |3.103737|3.988708|4.432991|5.786292|7.059425|5.650534|4.355468|39.752970|11.161132|14.922823|53.358707| |2.593476|3.146541|3.416069|4.136577|4.677067|4.075892|3.374477|31.251894|7.367264|8.682935|18.806463|36.858105| |2.259880|2.699758|2.921380|3.536948|4.025774|3.516589|2.905070|28.377473|6.827207|7.896353|11.307063|14.237100|36.858105| |2.315089|2.822561|3.086272|3.903076|4.682484|3.910519|3.083862|32.088180|9.315661|10.936824|10.138364|7.524742|11.005869|388.023441| |2.518776|2.944962|3.134181|3.550360|3.784685|3.483428|3.082733|26.478763|5.410263|5.318901|10.477898|12.724513|7.532286|33.861141|36.858105| |2.563414|2.935430|2.935040|3.168193|3.485191|3.504213|3.188510|28.220379|4.759876|4.317163|7.806374|6.984695|5.168107|27.163108|10.407335|388.023441| |2.324519|2.545842|2.548655|2.652005|2.770528|2.777153|2.655229|21.801840|3.707783|3.195475|5.433576|4.665826|3.784975|20.794408|6.992908|77.204751|36.858105| |2.179175|2.364813|2.420563|2.518090|2.558917|2.501443|2.403520|19.223803|3.443984|2.956382|4.953420|4.297941|3.572733|19.593278|6.480825|49.524682|14.903558|53.358707| |2.010989|2.126597|2.149703|2.189952|2.206724|2.187480|2.145792|16.903113|2.941264|2.450186|3.959693|3.287893|2.849459|16.370142|4.425845|35.095101|8.924140|18.937998|53.358707| |2.026070|2.124285|2.100569|2.118468|2.162929|2.194368|2.172400|17.245549|2.859608|2.353713|3.770316|3.061755|2.666343|15.628786|3.964642|35.156407|8.813293|12.025704|20.167068|36.858105| |2.214098|2.361408|2.308438|2.346288|2.448594|2.519724|2.469436|20.104258|3.234123|2.692020|4.391451|3.577169|3.042028|17.622347|4.709021|49.689820|13.991703|11.964657|11.996465|13.917838|53.358707| |2.224002|2.355261|2.244437|2.262548|2.403517|2.548434|2.518003|20.967058|3.154944|2.577124|4.107618|3.236182|2.806527|16.822950|3.943520|42.862453|7.720329|7.395451|7.411609|7.735496|18.766290|53.358707| |1.850596|1.902154|1.863479|1.856761|1.888461|1.932646|1.938633|15.289406|2.487983|2.006756|3.132056|2.485932|2.221082|13.425664|3.042476|26.040707|5.315867|7.245105|10.593794|13.031704|10.317645|8.512640|36.858105| |1.847088|1.871564|1.801953|1.774336|1.812093|1.886319|1.917786|15.051759|2.365539|1.877381|2.894503|2.244015|2.015842|12.476449|2.653196|23.063748|4.259746|5.453709|6.870486|7.268473|8.132924|8.342469|13.156705|36.858105| |1.660206|1.669080|1.614230|1.587469|1.611807|1.668912|1.698842|13.311479|2.112773|1.665147|2.531919|1.958238|1.786783|11.181913|2.273924|18.961105|3.362511|4.483777|5.594362|5.227329|5.856198|5.894664|8.590919|14.286169|36.858105| |1.570606|1.587887|1.556059|1.540710|1.555648|1.589837|1.605818|12.612041|2.055251|1.629600|2.476319|1.937879|1.779482|11.053539|2.266537|18.324576|3.306168|4.629031|6.015040|5.272625|5.521396|5.176544|8.651754|8.640788|14.123158|73.516695| |1.661624|1.699255|1.678960|1.675027|1.690995|1.714730|1.717958|13.538339|2.242727|1.800704|2.770616|2.201856|2.004784|12.217594|2.645560|21.396774|4.108284|5.971603|8.560596|7.609568|6.939686|5.959189|14.086146|8.522293|8.747007|25.272300|36.858105| |1.552128|1.595226|1.598578|1.607564|1.612679|1.611963|1.602275|12.665055|2.159929|1.742010|2.665562|2.142559|1.975569|11.984641|2.570634|19.735164|3.709405|5.757539|8.108068|5.869983|5.683200|4.770909|7.273128|5.123730|5.346579|14.103294|12.787439|36.858105| |2.899608|3.742301|4.161128|5.680358|7.740924|5.787596|4.187074|43.346807|18.708818|7.838620|7.223027|4.124173|4.169765|43.398305|3.173097|20.277850|2.300504|2.939108|2.559694|1.834763|2.786335|2.742334|1.622466|1.552333|1.401891|2.429362|1.478841|1.431451|36.858105| |2.459392|3.045007|3.340373|4.312995|5.364995|4.366992|3.356989|35.479694|11.539803|6.959008|6.464238|4.009461|4.372812|50.478846|3.059315|19.333504|2.206660|2.837539|2.473909|1.767137|2.670513|2.621216|1.565600|1.491777|1.353249|2.357159|1.435830|1.399090|15.947153|73.516695| |3.072457|3.926905|4.275340|5.426662|6.718041|5.595353|4.338623|40.363440|10.470323|5.032451|5.403861|3.191840|3.151116|29.247804|2.620740|17.316277|2.027420|2.599284|2.307207|1.666218|2.507316|2.492326|1.494868|1.446388|1.314420|2.268805|1.368118|1.320288|12.611675|14.309330|36.858105| |3.789014|5.002971|7.580377|12.614339|7.534679|5.024845|4.432021|29.173596|8.978291|5.551982|7.253845|4.078571|3.608110|28.478194|3.479894|20.744437|2.506321|3.340367|2.900570|2.019793|2.985295|2.822950|1.770030|1.670138|1.507730|2.635302|1.618342|1.578500|5.320175|7.695233|4.868474|36.858105| |17.556698|8.850263|6.811812|4.619583|3.969728|4.286297|5.829332|25.868233|4.177267|2.688374|3.786629|2.352077|2.086142|15.379771|2.269821|16.129509|2.077939|2.687211|2.495147|1.834901|2.694663|2.692857|1.688874|1.682739|1.528840|2.587103|1.533748|1.444518|2.764132|4.191038|3.006874|3.676266|0.500000| |17.588349|8.836226|5.574874|4.157582|3.956419|4.752954|7.250955|29.766996|4.166258|2.728575|3.903820|2.432924|2.139346|15.573688|2.371786|17.665906|2.254560|2.844517|2.648361|1.988599|2.973234|3.046178|1.834397|1.856323|1.668790|2.781596|1.642560|1.522279|2.717150|4.139956|2.890830|3.218734|0.301612|0.500000| |17.549309|8.862267|6.651639|4.574034|3.975068|4.341616|5.958766|26.283205|4.181446|2.815174|4.164364|2.602415|2.241928|15.931754|2.598046|18.830954|2.460952|3.163560|2.937893|2.170097|3.201018|3.182423|1.981508|1.975145|1.770758|2.977039|1.774976|1.653328|2.654856|4.070658|2.731944|3.631908|0.302145|0.301726|0.500000| |7.049726|8.933436|17.705480|8.973142|5.662103|4.993748|5.673526|27.529179|5.672813|3.611990|5.152392|3.058843|2.648058|19.589136|2.880346|18.951282|2.393636|3.156368|2.836406|2.020070|2.966518|2.856552|1.805222|1.742119|1.572558|2.708957|1.640922|1.571901|3.534216|5.229413|3.650222|7.074449|0.196491|0.141110|0.187608|0.500000| |6.959280|8.896475|5.655819|4.933334|5.643159|8.958128|17.748698|54.679287|5.670238|3.594679|5.054060|3.014884|2.634680|19.640623|2.815670|21.560199|2.559189|3.122181|2.828374|2.138163|3.319041|3.466326|1.931954|1.941078|1.719393|2.861353|1.707168|1.578122|3.579029|5.287393|3.736375|3.546593|0.149308|0.220726|0.154225|0.124271|0.500000| |2.016073|2.352359|2.519748|2.960752|3.283234|2.948455|2.509045|24.161684|5.361848|5.497101|7.800133|8.781651|17.795417|54.985594|6.555092|33.631907|3.681379|4.832593|3.888264|2.653330|4.058055|3.716496|2.218516|1.996418|1.781201|3.182466|2.023674|2.018249|3.459603|6.581422|2.719465|3.049483|0.052042|0.053371|0.055860|0.064524|0.064289|0.500000| |2.211338|2.530372|2.690486|3.014054|3.170190|2.929291|2.626697|22.727720|4.607509|4.404284|7.702171|8.904601|7.078785|31.029554|17.665920|56.527708|6.683294|9.377380|6.332018|4.010250|6.202566|5.077614|3.075187|2.624515|2.275009|4.105458|2.726771|2.716810|2.823425|4.965755|2.354956|3.037526|0.056109|0.058167|0.063380|0.069945|0.067529|0.199193|0.500000| |2.705241|3.148648|3.419422|3.810275|3.853775|3.496788|3.182872|25.239160|5.259195|4.901768|9.660432|8.925091|5.780837|29.522919|17.650061|56.587995|6.665639|9.202988|6.296753|4.017491|6.240725|5.120648|3.081954|2.676864|2.298262|4.084932|2.687862|2.619432|3.064709|5.149118|2.584917|3.782893|0.067572|0.069627|0.078948|0.088682|0.079762|0.140575|0.301525|0.500000| |2.489829|2.639823|2.470811|2.465932|2.635530|2.852912|2.853685|23.398102|3.393402|2.741714|4.403405|3.355994|2.855547|17.403114|4.004756|44.503015|6.957419|6.705225|6.422717|6.117000|13.240593|25.900098|5.076228|5.192380|3.819128|5.930519|3.735745|3.065703|2.144620|3.598787|1.957426|2.214691|0.060661|0.070074|0.072823|0.063567|0.080934|0.075496|0.101071|0.107606|0.500000| |2.099369|2.247005|2.148080|2.196114|2.368949|2.510765|2.435121|21.248876|3.167347|2.609490|4.105208|3.288879|2.915772|17.399767|3.920375|43.290074|6.880535|6.697773|6.463792|6.196499|13.220759|25.896719|5.183639|5.039041|3.823874|6.111533|3.904737|3.245778|2.037711|3.495758|1.839449|2.019562|0.052174|0.058810|0.060463|0.055492|0.068477|0.079723|0.104682|0.099930|0.323615|0.500000| |1.969560|1.989971|1.889366|1.850110|1.903106|2.009777|2.057915|16.141848|2.464903|1.944783|2.999672|2.295215|2.049557|12.788832|2.684111|24.064147|4.263353|5.183545|6.094860|6.309453|8.255790|9.751264|8.429437|17.852200|8.852006|10.464489|5.825295|4.023409|1.613104|2.741248|1.507654|1.718159|0.049456|0.055504|0.058424|0.050389|0.058470|0.055849|0.072353|0.074902|0.175238|0.156846|0.500000| |1.580848|1.576793|1.517963|1.486489|1.508917|1.568722|1.604711|12.553150|1.975001|1.543235|2.324096|1.781484|1.637087|10.376579|2.032783|16.784736|2.861392|3.796089|4.551842|4.064656|4.818118|5.002270|5.810644|8.633039|17.842764|16.465906|6.027841|4.289902|1.319440|2.264649|1.245627|1.409921|0.040609|0.044389|0.046699|0.041148|0.045374|0.045276|0.056286|0.057003|0.092812|0.092277|0.195335|0.500000| |1.434437|1.474130|1.475420|1.487969|1.499206|1.500173|1.486766|11.890473|2.020012|1.624914|2.458800|1.976352|1.849631|11.303570|2.327889|17.825591|3.217844|4.850497|6.313805|4.679779|4.889585|4.280862|5.712691|4.476860|4.913152|12.919826|8.985728|17.559629|1.349757|2.357392|1.247308|1.463443|0.037236|0.039216|0.042167|0.040258|0.040797|0.052866|0.068659|0.065027|0.076563|0.083088|0.100018|0.114601|0.500000| |1.599587|1.661345|1.678271|1.703066|1.710011|1.695276|1.670150|13.293283|2.305643|1.881111|2.899646|2.370801|2.182220|13.009796|2.902856|21.894735|4.238279|6.969615|10.215635|6.515551|6.212028|4.962644|6.765172|4.589694|4.432333|10.257733|8.972779|17.664151|1.520818|2.649503|1.390956|1.682440|0.041299|0.043338|0.047256|0.045747|0.045375|0.062373|0.087025|0.081997|0.088161|0.094615|0.104428|0.100519|0.298609|0.500000| |1.537131|1.568075|1.576605|1.575534|1.564824|1.558977|1.559574|12.126437|2.084813|1.669191|2.546986|2.025110|1.864331|11.421489|2.408036|18.080041|3.317626|5.196040|7.059928|4.918699|4.949652|4.206226|5.862385|4.491817|4.807125|12.247980|8.963469|17.546292|1.384087|2.398745|1.283454|1.554225|0.039905|0.041743|0.045712|0.043405|0.042585|0.052602|0.070114|0.069298|0.077245|0.078920|0.100652|0.111448|0.301572|0.301634|0.500000| |3.366581|4.346292|4.996699|6.399370|6.935013|5.477178|4.502496|35.508054|9.396295|4.637832|5.218282|3.066672|2.961174|26.311254|2.568298|16.791160|1.998153|2.585409|2.301956|1.654582|2.470855|2.438779|1.486206|1.436716|1.307858|2.260832|1.363056|1.317590|8.813047|10.890271|17.598843|5.826945|0.093501|0.085746|0.082487|0.119431|0.104847|0.071249|0.064010|0.071891|0.053266|0.049537|0.041519|0.034434|0.034478|0.038522|0.035762|0.500000| |2.648166|3.235548|3.483456|4.217448|4.891782|4.280628|3.509201|33.011140|7.749118|4.207930|4.590808|2.835640|2.879266|26.814927|2.354962|15.570954|1.848466|2.384918|2.132252|1.539172|2.299423|2.287399|1.390085|1.346003|1.230806|2.130516|1.280670|1.241243|9.071740|13.782971|17.644978|4.031734|0.072928|0.069965|0.066176|0.085817|0.087025|0.070542|0.059838|0.064174|0.049499|0.047098|0.038842|0.032493|0.032725|0.036278|0.033533|0.299208|0.500000| |3.283222|4.211344|4.282058|5.109366|6.654311|6.437745|4.946984|49.136745|9.210330|4.613953|5.162159|3.053564|2.967958|26.530746|2.551371|17.437498|2.034372|2.578031|2.299997|1.678756|2.542917|2.561780|1.512139|1.475477|1.337892|2.293875|1.377616|1.319476|8.870369|11.124726|17.590243|4.243284|0.088287|0.087782|0.079506|0.099532|0.120679|0.071532|0.063369|0.069663|0.056335|0.052555|0.043013|0.035304|0.034637|0.038454|0.035569|0.302201|0.299888|0.500000| |3.369307|4.317449|5.951489|8.876901|6.671635|4.601474|3.985769|28.141192|8.912607|6.391267|8.793002|4.958495|4.282646|32.527914|4.142088|23.177171|2.777275|3.741168|3.184187|2.184742|3.231540|3.003891|1.887761|1.757986|1.580921|2.779879|1.723925|1.691438|5.039447|7.679547|4.254389|17.578151|0.088972|0.081133|0.092305|0.155203|0.090786|0.098736|0.099553|0.127215|0.064991|0.059759|0.049953|0.040805|0.043417|0.050539|0.046140|0.131290|0.100517|0.104138|0.500000| |3.321556|4.257189|5.846062|8.804886|6.710485|4.583795|3.948396|28.133314|9.153855|5.356502|6.409409|3.726481|3.479297|29.202567|3.115485|18.753536|2.265339|3.017490|2.640620|1.845846|2.721052|2.593635|1.631013|1.543972|1.402517|2.455079|1.500787|1.469329|6.159857|8.897711|5.744728|17.561308|0.091397|0.080471|0.086878|0.152021|0.090015|0.082463|0.077221|0.091145|0.056152|0.052040|0.044066|0.036576|0.038103|0.043432|0.040128|0.200062|0.133652|0.129406|0.302389|0.500000| 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