Version2.4 2021-05-06T01:42:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 16-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C(=O)CSc2nc(c3c4c(sc3n2)CCC4)N C00294962 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C(=O)CSc2nc(c3c4c(sc3n2)CCC4)N C01[X(C17H15N3O1S2)] 108 C1 383 O=C(c1ccccc1)CSc1nc(N)c2c(n1)sc1c2CCC1 O=C(c1ccccc1)CSc1nc(N)c2c(n1)sc1c2CCC1 Nc1nc(SCC(=O)c2ccccc2)nc3sc4CCCc4c13 InChIKey=INDMFJXNBZVZTC-UHFFFAOYSA-N InChI=1S/C17H15N3OS2/c18-15-14-11-7-4-8-13(11)23-16(14)20-17(19-15)22-9-12(21)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,18,19,20) InChI=1/C17H15N3OS2/c18-15-14-11-7-4-8-13(11)23-16(14)20-17(19-15)22-9-12(21)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,18,19,20)/f/h18H2 c1ccc(cc1)C(=O)CSc2nc(c3c4c(sc3n2)CCC4)N C01[X(C17H15N3O1S2)] 108 C01 383 O=C(c1ccccc1)CSc1nc(N)c2c(n1)sc1c2CCC1 O=C([C]1[CH][CH][CH][CH][CH]1)CS[C]1[N][C]([C]2[C]([N]1)SC1=[C]2CCC1)N N[C]1[N][C]([N][C]2SC3=C(CCC3)[C]12)SCC(=O)[C]4[CH][CH][CH][CH][CH]4 InChIKey=INDMFJXNBZVZTC-UHFFFAOYSA-N InChI=1S/C17H15N3OS2/c18-15-14-11-7-4-8-13(11)23-16(14)20-17(19-15)22-9-12(21)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,18,19,20) InChI=1/C17H15N3OS2/c18-15-14-11-7-4-8-13(11)23-16(14)20-17(19-15)22-9-12(21)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,18,19,20)/f/h18H2 2006.4320042533 -1685.7522743 1-A 13646.1076 89 294 383 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97191 -91.94484 -20.55875 -15.59588 -15.56269 -15.55942 -11.34858 -11.34270 -11.34066 -11.31910 -11.26250 -11.26077 -11.25266 -11.24904 -11.24865 -11.24794 -11.24607 -11.24503 -11.24414 -11.24348 -11.24339 -11.24042 -11.24021 -8.98187 -8.95485 -6.66431 -6.66350 -6.66164 -6.63754 -6.63600 -6.63406 -1.40705 -1.34037 -1.26379 -1.20232 -1.17094 -1.16916 -1.10391 -1.07347 -1.04164 -1.02949 -1.02525 -0.98449 -0.95665 -0.92833 -0.87178 -0.86129 -0.83977 -0.81844 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|8.912435|5.641883|4.953153|5.634548|8.923309|17.721212|4.076622|5.936631|3.830848|19.967931|2.601548|3.909347|2.548620|2.152823|1.892568|1.707080|12.288186|2.053762|3.002837|1.530976|1.578476|1.802304|3.634538|0.214955|0.124065|0.107581|0.216920|0.500000| |3.669382|3.693440|4.592032|6.697952|6.538084|4.501859|8.901034|11.045704|17.613330|56.275005|6.516242|9.622769|4.882395|3.809964|2.975628|2.639857|20.195615|3.801651|6.207915|2.204375|2.184800|2.586692|5.938946|0.085399|0.086113|0.115629|0.222003|0.112063|0.500000| |3.673538|3.693335|4.589053|6.705378|6.569241|4.514764|8.893324|11.021367|17.614184|56.308847|6.530234|9.581955|4.879206|3.818201|2.984252|2.648552|20.263170|3.813651|6.231867|2.208443|2.203163|2.589404|5.937691|0.085486|0.086075|0.115438|0.224295|0.112449|0.303996|0.500000| |1.337295|1.331654|1.442841|1.598916|1.607421|1.457419|1.765439|3.045236|2.034084|16.344816|2.852634|3.845889|3.318732|4.320093|5.953085|8.763411|41.511064|4.224744|4.515666|17.564416|8.655415|5.660027|4.128271|0.034843|0.034617|0.039510|0.048318|0.040163|0.056567|0.057518|0.500000| |1.354480|1.346163|1.457821|1.618767|1.631974|1.479310|1.785088|3.069106|2.063351|16.498767|2.897213|3.946345|3.441353|4.483652|6.303680|8.875774|40.457178|4.280727|4.548943|17.524727|8.644019|6.176670|4.303596|0.035286|0.034952|0.039844|0.049172|0.040825|0.058539|0.057461|0.302758|0.500000| |1.395016|1.367266|1.466942|1.638049|1.685120|1.538374|1.775011|2.999783|2.061883|15.799474|2.782788|4.008034|3.627963|4.452397|6.487738|6.537868|29.897762|3.795907|4.118136|8.804945|17.577725|8.806962|4.900451|0.036478|0.035358|0.039629|0.051307|0.042992|0.057889|0.059675|0.225608|0.175704|0.500000| |1.347175|1.318267|1.409013|1.567871|1.616005|1.482778|1.690076|2.857893|1.951784|14.855079|2.588160|3.739483|3.363618|4.048538|5.811331|5.849560|27.265408|3.461796|3.803280|8.646500|17.585802|8.645051|4.617856|0.035329|0.034154|0.038053|0.049097|0.041541|0.055777|0.055564|0.189052|0.219831|0.302986|0.500000| |1.594282|1.546822|1.663705|1.891347|1.978471|1.789525|2.046452|3.388350|2.442085|18.251623|3.350406|5.169731|5.106084|6.025054|8.842493|6.346870|29.909633|4.427626|4.734713|6.179304|8.663718|17.497587|7.430281|0.041459|0.039587|0.044439|0.061477|0.050336|0.071667|0.069583|0.129762|0.158568|0.176010|0.220648|0.500000| |1.634773|1.580062|1.697596|1.936812|2.038566|1.843348|2.088737|3.439342|2.502844|18.501497|3.407116|5.352698|5.378945|6.146925|8.738484|6.002008|28.911242|4.402468|4.743407|5.663913|8.678526|17.545517|8.185480|0.042498|0.040348|0.045187|0.063682|0.052020|0.071795|0.073591|0.130146|0.129767|0.226491|0.189529|0.302189|0.500000| |2.465855|2.314914|2.526056|3.094389|3.481496|2.981943|3.299984|5.019715|4.348588|27.431147|5.095763|10.716234|9.506241|5.807592|4.631845|3.543893|23.070519|4.380051|5.650348|2.956460|3.226056|4.353996|26.053271|0.062253|0.056893|0.064639|0.119974|0.085069|0.136521|0.133134|0.072772|0.076009|0.084669|0.081131|0.122693|0.130429|0.500000| |2.024542|1.928555|2.087550|2.463087|2.670356|2.358847|2.650618|4.206385|3.335001|23.192661|4.443882|8.191250|9.359095|7.215926|6.591077|4.516481|26.336055|4.775445|5.519074|3.777424|4.402565|6.853058|26.100811|0.051941|0.048344|0.054538|0.087021|0.067030|0.100539|0.098782|0.089421|0.095333|0.111903|0.108687|0.197787|0.212736|0.313502|0.500000| 1684.418842 -7985.410044 2780.862692 -172.055934 -3692.184444 2006.432149 -1685.752295 2.000792 4091A00000000009 438F6FB2883578F5 43169B1BB55D1A93 41980B817FFFFFFD B7F30E49A6DFF8C0 43799A5CF6F19659