Version2.4 2021-04-30T13:33:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(n1)Nc2ccc(cc2)SC)C(=S)N C43396294 RHF 6-31G(d) (6D,7F) Cc1ccc(c(n1)Nc2ccc(cc2)SC)C(=S)N C01[X(C14H15N3S2)] 96 C1 323 CSc1ccc(cc1)Nc1nc(C)ccc1C(=S)N CSc1ccc(cc1)Nc1nc(C)ccc1C(=S)N CSc1ccc(Nc2nc(C)ccc2C(N)=S)cc1 InChIKey=SGLAQVIDWJRVBG-UHFFFAOYSA-N InChI=1S/C14H15N3S2/c1-9-3-8-12(13(15)18)14(16-9)17-10-4-6-11(19-2)7-5-10/h3-8H,1-2H3,(H2,15,18)(H,16,17) InChI=1/C14H15N3S2/c1-9-3-8-12(13(15)18)14(16-9)17-10-4-6-11(19-2)7-5-10/h3-8H,1-2H3,(H2,15,18)(H,16,17)/f/h17H,15H2 Cc1ccc(c(n1)Nc2ccc(cc2)SC)C(=S)N C01[X(C14H15N3S2)] 96 C01 323 CSc1ccc(cc1)Nc1nc(C)ccc1C(=S)N CS[C]1[CH][CH][C]([CH][CH]1)N[C]1[N][C]([CH][CH][C]1[C](S)[NH2])C CS[C]1[CH][CH][C]([CH][CH]1)N[C]2[N][C](C)[CH][CH][C]2[C](N)S InChIKey=GORBVGRORZSUNJ-UHFFFAOYSA-N InChI=1S/C14H16N3S2/c1-9-3-8-12(13(15)18)14(16-9)17-10-4-6-11(19-2)7-5-10/h3-8,18H,15H2,1-2H3,(H,16,17) InChI=1/C14H16N3S2/c1-9-3-8-12(13(15)18)14(16-9)17-10-4-6-11(19-2)7-5-10/h3-8,18H,15H2,1-2H3,(H,16,17)/f/h17H 1558.8362750954 -1497.2756052 1-A 8294.5434 76 247 323 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.92897 -91.89408 -15.62724 -15.58954 -15.55821 -11.36895 -11.34309 -11.29907 -11.28155 -11.27883 -11.26200 -11.24819 -11.24204 -11.23446 -11.23411 -11.23288 -11.23061 -11.22638 -11.22237 -8.93829 -8.90589 -6.62132 -6.61993 -6.61793 -6.58916 -6.58651 -6.58533 -1.31793 -1.29202 -1.23895 -1.15141 -1.11415 -1.07535 -1.04394 -1.01696 -1.01434 -0.98720 -0.95694 -0.89134 -0.86352 -0.84773 -0.83807 -0.81401 -0.78797 -0.76136 -0.73091 -0.71216 -0.68870 -0.66979 -0.63572 -0.62915 -0.62283 -0.60789 -0.60138 -0.58899 -0.58527 -0.57847 -0.57115 -0.56864 -0.55829 -0.55439 -0.53645 -0.52229 -0.50925 -0.49886 -0.48982 -0.46322 -0.43302 -0.41923 -0.39939 -0.35301 -0.33855 -0.33641 -0.33293 -0.32567 -0.28431 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07220 0.11221 0.14668 0.14882 0.16919 0.21236 0.21961 0.22907 0.23419 0.24247 0.26094 0.27949 0.28130 0.28393 0.28984 0.29961 0.30463 0.31225 0.31632 0.33144 0.33588 0.35452 0.36250 0.37674 0.38760 0.39397 0.41234 0.42040 0.45100 0.45232 0.45727 0.46654 0.48925 0.50461 0.51193 0.52614 0.53044 0.55175 0.56680 0.58182 0.59580 0.60120 0.60864 0.63303 0.64414 0.65891 0.67072 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|3.407182|3.541859|2.892370|2.815392|3.244162|4.250562|6.129307|6.980736|7.935035|6.919268|7.984861|13.711977|36.858105| |4.124498|4.573431|3.598817|3.525835|4.224507|6.092595|8.784397|10.504683|13.695055|7.947426|6.874239|7.877552|13.773773|36.858105| |2.341366|2.377907|2.066040|2.040673|2.286634|2.729616|3.785132|4.331240|4.155656|4.698508|6.889795|10.680564|6.887847|4.689779|388.023441| |2.360843|2.338513|2.025040|1.968156|2.162581|2.563187|3.643901|3.918835|3.622544|4.008572|5.327972|6.850180|5.336781|4.003903|74.600862|36.858105| |3.323914|4.505813|5.074571|7.728252|12.813869|7.365342|6.860198|8.707622|4.357434|3.771154|2.965896|2.667352|2.858661|3.555104|15.194741|1.997631|36.858105| |2.780454|3.531861|3.726226|4.869450|6.783579|5.556645|5.511417|7.997754|4.305253|4.113325|3.185826|2.733535|2.793875|3.353715|15.619883|2.052860|11.401228|388.023441| |2.986265|3.885275|4.564839|6.724655|8.051207|5.271708|5.543815|6.318958|3.474866|3.060582|2.515479|2.313697|2.482453|3.001026|13.549812|1.777544|14.333834|51.980353|53.358707| |17.561921|8.930117|5.918491|4.364189|4.048583|4.812353|9.601214|5.338419|3.802785|3.024014|2.748226|2.939525|3.642843|4.373896|17.349571|2.423467|3.089694|18.494345|3.838978|0.500000| |17.575024|8.935152|5.877349|4.343820|4.049033|4.854718|9.722870|5.395275|3.868487|3.166558|2.863959|2.994184|3.568501|4.208865|17.622898|2.571866|3.088758|19.140608|3.715655|0.302651|0.500000| |17.591435|8.838657|7.207479|4.743557|3.977189|4.283503|7.822817|4.622776|3.152146|2.619871|2.364414|2.442105|2.857117|3.345528|14.728668|2.100109|3.049194|18.146370|3.837495|0.300276|0.299955|0.500000| |6.897715|8.870607|17.757259|8.881615|5.618976|4.990289|7.760251|5.007788|3.109260|2.603014|2.263432|2.237436|2.537140|3.045927|13.348998|1.857892|4.132692|22.577747|5.350999|0.151344|0.150001|0.217465|0.500000| |4.101209|5.701986|8.959661|17.717875|8.953345|5.647925|6.817265|5.716470|3.260129|2.784723|2.338924|2.218818|2.440954|2.960852|13.089189|1.778786|7.220248|33.141063|10.000069|0.100389|0.099946|0.112308|0.214679|0.500000| |3.436076|4.451742|4.116069|4.884213|7.495697|9.558198|8.219866|26.038122|9.386135|7.652082|4.938855|4.088798|4.319166|5.788771|21.135720|2.684155|7.408161|56.104294|6.926208|0.091452|0.093430|0.082582|0.093012|0.114388|0.500000| |2.805849|3.268881|2.941544|3.193433|4.064533|4.979421|5.672056|10.039771|8.909262|17.706888|8.939963|5.639498|4.975157|5.648770|27.669839|3.448649|4.034280|34.065640|4.380024|0.075863|0.080385|0.068137|0.070322|0.078487|0.232979|0.500000| |2.386283|2.580079|2.290306|2.362724|2.776839|3.318803|4.250397|5.744596|5.636377|8.950609|17.730221|8.916442|5.663824|4.953736|46.741814|5.244361|2.690505|21.125823|3.145535|0.066413|0.069701|0.058553|0.056657|0.059146|0.116856|0.216383|0.500000| |3.347315|3.326920|2.720270|2.595117|2.897428|3.675384|5.488380|5.652571|5.653004|4.976767|5.668125|8.930058|17.726184|8.964406|46.839225|5.263471|2.549586|17.440955|3.082353|0.102518|0.097176|0.078620|0.067438|0.063034|0.098770|0.107913|0.124386|0.500000| |4.937828|5.418981|4.067131|3.841052|4.459876|6.475306|10.490813|9.517802|8.907056|5.651975|4.960555|5.633070|8.948660|17.817818|27.678230|3.449460|3.593609|22.847648|4.209257|0.153390|0.134387|0.107819|0.094861|0.088157|0.144313|0.124153|0.107671|0.216855|0.500000| |2.340027|2.348293|2.047047|2.004753|2.214299|2.615366|3.669417|4.024633|3.695082|4.263724|5.676864|6.396293|4.850534|3.868482|55.893750|17.612496|2.057846|15.297499|2.471051|0.065543|0.071248|0.057942|0.052052|0.050405|0.077550|0.104150|0.163693|0.125189|0.091633|0.500000| |2.610485|2.528382|2.154068|2.058529|2.239105|2.680659|3.921052|4.012498|3.698142|3.875889|4.842928|6.397362|5.691950|4.262953|55.893378|17.612085|2.030593|14.577633|2.458778|0.074932|0.080186|0.064032|0.054970|0.051350|0.074885|0.091691|0.124822|0.164504|0.104238|0.299325|0.500000| |2.110384|2.076070|1.822139|1.771614|1.926550|2.239116|3.173888|3.374948|3.017211|3.302661|4.208358|5.109098|4.213097|3.300019|57.123135|17.591486|1.795995|13.122771|2.200743|0.060280|0.063424|0.052868|0.046899|0.044895|0.064932|0.081308|0.119018|0.119368|0.081348|0.300174|0.300165|0.500000| |3.139661|4.083612|4.948144|7.210692|7.542395|5.082399|5.614707|5.859533|3.300318|2.851954|2.383484|2.239081|2.441633|2.953494|13.196649|1.731558|9.357347|38.383746|26.060474|0.083095|0.077902|0.083190|0.119824|0.225570|0.124105|0.081221|0.060499|0.062704|0.086725|0.048725|0.049200|0.043864|0.500000| 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