Version2.1 2020-12-19T19:42:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1n2c3c(c(=O)n(c(n3)SCc4cccnc4)c5ccccc5C)sc2=S C20644974 RHF 6-31G(d) (6D,7F) Cc1ccccc1n2c3c(c(=O)n(c(n3)SCc4cccnc4)c5ccccc5C)sc2=S C01[X(C25H20N4O1S3)] 153 C1 547 O=c1n(c(SCc2cccnc2)nc2c1sc(=S)n2c1ccccc1C)c1ccccc1C O=c1n(c(SCc2cccnc2)nc2c1sc(=S)n2c1ccccc1C)c1ccccc1C Cc1ccccc1N2C(=S)SC3=C2N=C(SCc4cccnc4)N(C3=O)c5ccccc5C InChIKey=FOQFOBMLJYZRQD-UHFFFAOYSA-N InChI=1S/C25H20N4OS3/c1-16-8-3-5-11-19(16)28-22-21(33-25(28)31)23(30)29(20-12-6-4-9-17(20)2)24(27-22)32-15-18-10-7-13-26-14-18/h3-14H,15H2,1-2H3 InChI=1/C25H20N4OS3/c1-16-8-3-5-11-19(16)28-22-21(33-25(28)31)23(30)29(20-12-6-4-9-17(20)2)24(27-22)32-15-18-10-7-13-26-14-18/h3-14H,15H2,1-2H3 Cc1ccccc1n2c3c(c(=O)n(c(n3)SCc4cccnc4)c5ccccc5C)sc2=S C01[X(C25H20N4O1S3)] 153 C01 547 O=c1n(c(SCc2cccnc2)nc2c1sc(=S)n2c1ccccc1C)c1ccccc1C 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735.46 740.63 776.06 834.00 844.72 848.30 851.37 896.50 935.82 940.01 997.98 1001.02 1011.18 1043.19 1067.28 1094.66 1125.87 1139.25 1144.09 1165.34 1183.04 1199.09 1210.96 1245.65 1259.02 1264.52 1281.94 1301.73 1327.23 1333.27 1412.27 1414.13 1415.81 1512.70 1534.71 1547.38 1553.01 1574.73 1575.81 1577.97 1612.38 1613.63 1617.02 1624.44 1624.95 1637.66 1653.34 1656.86 1662.66 1688.43 1688.45 1702.26 1719.56 1754.92 1758.10 1772.36 1784.03 1796.40 1879.50 1881.69 1890.60 1906.24 1917.22 1918.89 1920.34 1938.34 1983.72 2003.28 2047.67 2052.14 2056.88 2083.73 2128.09 2153.39 2245.02 2253.89 2256.20 2293.58 2321.48 2323.60 2334.87 2351.24 2351.62 2365.00 2365.71 2382.37 2402.57 2405.99 2450.58 2564.09 2566.55 2573.26 2576.72 2606.47 2606.74 2608.06 2823.39 4623.06 4626.17 4709.44 4712.36 4735.59 4739.19 4741.53 4818.88 4834.26 4835.64 4839.39 4841.56 4853.65 4853.99 4856.20 4868.06 4868.71 4885.72 4887.26 4890.14 0.431277 0.458724 0.459668 0.368952 -2443.147788 -2443.120340 -2443.119396 -2443.210112 3.042630D-04 MUNgauss RevisionA2.0 retrievium 19-Dec-2020 DUDE Cc1ccccc1n2c3c(c(=O)n(c(n3)SCc4cccnc4)c5ccccc5C)sc2=S C20644974 RHF 6-31G(d) (6D,10F) C1 488.079927 |X|Y|Z| 83.408313 96.359092 33.121470 64.328568 29 6 7 16 23 4 2 |36.858105| |12.620977|36.858105| |7.546074|13.712984|36.858105| |5.006548|7.873699|13.753324|36.858105| |4.414461|6.789040|7.934770|13.767523|36.858105| |4.998377|7.860167|6.906788|7.978282|13.770223|36.858105| |7.521955|13.703910|8.028201|6.932514|7.961949|13.790144|36.858105| |6.573090|7.779527|5.148135|4.548532|5.152595|7.863671|13.223202|53.358707| |5.405097|5.735794|4.184709|3.770252|4.193638|5.785075|7.706694|18.779602|36.858105| |4.302775|4.251964|3.293048|3.012209|3.308777|4.295408|5.233188|11.356505|14.149538|36.858105| |3.473907|3.378236|2.760063|2.560505|2.771109|3.402873|3.908008|7.155664|7.906568|13.313417|36.858105| |2.946796|2.832582|2.374166|2.219271|2.383437|2.850535|3.195787|5.596820|5.393189|8.104814|15.951770|73.516695| 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|2.766942|2.716836|2.358395|2.229054|2.366803|2.732069|2.976531|4.737139|4.652936|5.156438|7.809139|12.548681|17.930284|7.779318|7.095614|46.230644|4.077543|3.385126|3.052646|2.594754|2.439286|3.516221|3.015429|36.858105| |2.394963|2.416617|2.146214|2.079218|2.238691|2.554177|2.677600|4.160117|3.896503|4.233205|5.799251|9.975853|10.677797|5.875098|5.873883|39.604781|3.695782|3.202022|3.040942|2.606034|2.395669|3.350532|2.805088|13.777478|36.858105| |2.068785|2.071768|1.874422|1.822231|1.939099|2.162023|2.248112|3.410668|3.048941|3.277801|4.220046|7.697738|7.000805|4.229491|4.526931|31.168415|3.111446|2.852432|2.767889|2.458805|2.286360|3.165585|2.573801|7.955122|13.774170|36.858105| |2.006626|1.968157|1.784546|1.714528|1.794170|1.981938|2.090218|3.153950|2.784303|2.994348|3.814270|7.097802|6.181160|3.779526|4.109190|28.315622|2.886416|2.693293|2.564429|2.325355|2.223597|3.126844|2.519333|6.929557|7.982450|13.769880|36.858105| |2.212245|2.121951|1.901998|1.796528|1.859230|2.063343|2.225455|3.388486|3.028675|3.279448|4.258910|7.891798|6.993665|4.171270|4.471619|30.436554|3.056221|2.796827|2.568972|2.314677|2.255368|3.255744|2.665098|8.024729|6.908710|7.933862|13.753619|36.858105| |2.626996|2.496900|2.187547|2.040324|2.116454|2.393185|2.637651|4.116204|3.847653|4.227940|5.874381|10.363231|10.555250|5.693707|5.740520|37.943922|3.596490|3.118325|2.776964|2.432145|2.357315|3.455096|2.921543|13.689192|7.857848|6.786135|7.873689|13.717110|36.858105| |2.940338|2.672798|2.311512|2.101516|2.136220|2.410865|2.740875|4.288728|3.946660|4.307525|5.572167|9.614163|8.916234|5.293554|5.740708|33.678342|3.487991|2.999533|2.595625|2.291479|2.273974|3.417163|2.908639|7.514045|4.995970|4.413748|5.008724|7.553183|12.623089|36.858105| |4.054408|3.962389|3.105167|2.850437|3.124010|4.008889|4.810353|10.131800|7.437391|10.915696|6.653361|10.392843|6.384449|4.324157|6.684142|21.960095|2.851276|2.327944|2.121885|1.842260|1.749009|2.517240|2.119314|3.600184|3.161056|2.613278|2.432085|2.620701|3.171315|3.299073|388.023441| |5.391844|5.706915|4.160181|3.751672|4.181094|5.786584|7.710902|18.967590|8.247947|7.661371|4.871143|7.263721|5.496177|4.197257|7.262921|21.936442|3.077201|2.479875|2.245489|1.936555|1.835830|2.649496|2.246110|3.110851|2.771418|2.316321|2.157400|2.309662|2.758243|2.887973|77.508103|36.858105| |4.714743|5.050821|4.009940|3.689964|4.027993|5.104965|6.051394|9.605208|4.887081|4.633371|3.451091|5.485649|4.073704|3.108293|5.117517|17.589642|2.540520|2.129632|1.958904|1.723389|1.644273|2.358723|1.961577|2.451819|2.242089|1.934351|1.819716|1.929006|2.233081|2.339929|45.349744|11.563081|388.023441| 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|7.018240|8.941712|17.716261|8.939070|5.651450|4.969480|5.685284|5.669844|3.551695|2.903122|2.496411|3.876345|3.478706|2.995144|4.954747|19.725206|3.433750|2.984850|2.605347|2.308142|2.285931|3.415937|2.888043|2.185312|1.985320|1.756889|1.692608|1.812204|2.066424|2.209302|19.611427|3.531906|24.695669|0.152798|0.152615|0.225231|0.500000| |4.090882|5.624867|8.931919|17.716951|8.918411|5.661022|4.982849|4.926315|3.121410|2.578574|2.247582|3.516795|3.154737|2.711592|4.413939|18.353669|3.255052|2.926232|2.715683|2.410639|2.304028|3.288486|2.711531|2.011086|1.894091|1.682895|1.590751|1.658790|1.859185|1.909757|17.471954|3.107129|22.180363|0.099644|0.099451|0.113674|0.216275|0.500000| 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|3.684526|4.300456|4.062132|4.101865|4.408452|4.741734|4.681423|5.837250|4.914598|3.828641|3.660389|5.347668|6.147435|6.565112|9.807816|56.374903|17.659499|8.844894|7.009807|4.685456|4.010211|5.767432|5.671636|3.815083|3.573840|2.975620|2.694896|2.793685|3.263272|3.123103|21.148710|3.295854|19.325795|0.088016|0.112155|0.092705|0.099227|0.100583|0.111504|0.124597|0.500000| |4.424195|4.739387|4.377146|3.985968|3.890045|4.145743|4.593665|5.774915|4.869656|3.814845|3.660620|5.358313|6.148231|6.529712|9.655462|56.345421|17.658295|8.853086|5.623560|4.218487|4.054268|6.524764|7.137872|3.819860|3.338230|2.832708|2.692713|2.926205|3.490019|3.578708|21.080815|3.273743|19.204671|0.100782|0.143764|0.113747|0.112110|0.097997|0.094742|0.103595|0.303378|0.500000| |2.479142|2.760494|2.749764|2.883419|3.061029|3.085124|2.923734|3.764610|3.063687|2.670819|2.705552|4.224277|4.438006|3.988888|5.209963|38.411995|6.928190|8.890870|17.702879|8.906452|5.671122|6.748316|5.675882|3.127019|3.202561|2.876232|2.590564|2.548293|2.760118|2.532058|15.656262|2.329232|14.397447|0.061816|0.073405|0.065127|0.070712|0.076136|0.084128|0.085215|0.206872|0.141687|0.500000| |1.981904|2.137787|2.184172|2.271913|2.315700|2.264467|2.178508|2.808739|2.222547|2.007816|2.049558|3.314566|3.243337|2.729658|3.565014|24.875280|4.076664|5.646278|8.878943|17.737719|8.900905|7.760835|5.052038|2.381142|2.440640|2.333365|2.191918|2.146222|2.224960|2.078894|12.255067|1.804424|11.524806|0.050014|0.057970|0.053669|0.058333|0.062322|0.064429|0.061902|0.110363|0.096688|0.212965|0.500000| |1.944894|2.030545|2.087621|2.101932|2.057803|2.004681|1.993394|2.569997|2.020241|1.837278|1.876791|3.059300|2.944608|2.449919|3.205246|22.080074|3.596606|5.025350|5.672868|8.896489|17.710756|12.719958|5.918343|2.175315|2.150912|2.085329|2.045082|2.063273|2.124629|2.055412|11.322677|1.664471|10.718860|0.048855|0.057177|0.053941|0.057496|0.058191|0.056057|0.053619|0.091030|0.092138|0.124141|0.213820|0.500000| |3.122674|3.130023|3.096711|2.878962|2.720602|2.744118|2.932584|3.770740|3.054383|2.658147|2.682816|4.193176|4.373432|3.929385|5.179153|37.243069|6.992966|8.903189|5.679286|5.047765|5.919158|12.736137|17.690417|3.058822|2.758549|2.519888|2.509676|2.726150|3.034693|3.139978|15.633819|2.332805|14.447751|0.074514|0.097483|0.086796|0.085830|0.075988|0.069560|0.070465|0.144005|0.214700|0.124168|0.109183|0.130026|0.500000| |2.403432|2.484924|2.211324|2.175431|2.388919|2.750648|2.819805|4.381133|4.088374|4.381538|5.702550|9.464445|9.908500|5.881947|6.122404|38.148744|3.748610|3.210770|3.121103|2.640408|2.376586|3.276086|2.741858|8.954968|17.727339|8.899088|5.657676|4.971544|5.622745|4.086584|23.328485|2.906279|16.666566|0.064253|0.073843|0.059990|0.056191|0.054867|0.063418|0.081872|0.104994|0.092484|0.094217|0.069367|0.059161|0.073884|0.500000| |1.893036|1.916744|1.754032|1.725323|1.845147|2.039590|2.085229|3.124745|2.728825|2.903081|3.581966|6.541882|5.683817|3.604595|4.014767|26.862956|2.830655|2.651769|2.649120|2.385646|2.195955|2.984748|2.386659|5.654549|8.923687|17.731689|8.897049|5.639186|4.907867|3.534114|16.964054|2.138196|12.895841|0.050865|0.057563|0.048631|0.045677|0.044538|0.049606|0.059424|0.076525|0.071142|0.077486|0.064003|0.056124|0.064089|0.214282|0.500000| |1.809065|1.775055|1.627052|1.569738|1.635761|1.786983|1.871241|2.789230|2.406232|2.566734|3.153653|5.900658|4.920159|3.127455|3.519571|23.732293|2.542180|2.433130|2.351113|2.179586|2.099556|2.927606|2.310363|4.981486|5.663212|8.920607|17.718983|8.933447|5.625549|4.093309|15.287631|1.925141|11.747862|0.048697|0.055535|0.047162|0.043128|0.040764|0.043544|0.050808|0.066208|0.066159|0.065710|0.057678|0.054354|0.063695|0.124161|0.214218|0.500000| |2.094789|1.985066|1.791756|1.684602|1.724833|1.895006|2.049670|3.088477|2.697077|2.898399|3.615039|6.740098|5.661185|3.532096|3.937756|25.987956|2.753008|2.570386|2.356345|2.163259|2.146498|3.119759|2.516699|5.683954|4.970762|5.651704|8.940284|17.719708|8.945128|7.028538|17.002352|2.124951|12.819470|0.056356|0.065870|0.054714|0.047900|0.043465|0.045104|0.052840|0.069610|0.074487|0.064125|0.055786|0.055121|0.072312|0.107843|0.124180|0.216337|0.500000| 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