Version2.4 2021-04-30T07:19:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 30-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(sc2c1c(ncn2)N[C@H](C)C(=O)N(C)C)C C42306303 RHF 6-31G(d) (6D,7F) Cc1c(sc2c1c(ncn2)N[C@H](C)C(=O)N(C)C)C C01[X(C13H18N4O1S1)] 105 C1 325 O=C([C@H](Nc1ncnc2c1c(C)c(s2)C)C)N(C)C O=C([C@H](Nc1ncnc2c1c(C)c(s2)C)C)N(C)C C[C@@H](Nc1ncnc2sc(C)c(C)c12)C(=O)N(C)C InChIKey=SEOFGLBDKJJXLK-MRVPVSSYSA-N InChI=1S/C13H18N4OS/c1-7-9(3)19-12-10(7)11(14-6-15-12)16-8(2)13(18)17(4)5/h6,8H,1-5H3,(H,14,15,16)/t8-/m1/s1 InChI=1/C13H18N4OS/c1-7-9(3)19-12-10(7)11(14-6-15-12)16-8(2)13(18)17(4)5/h6,8H,1-5H3,(H,14,15,16)/t8-/m1/s1/f/h16H Cc1c(sc2c1c(ncn2)N[C@H](C)C(=O)N(C)C)C C01[X(C13H18N4O1S1)] 105 C01 325 O=C([C@H](Nc1ncnc2c1c(C)c(s2)C)C)N(C)C O=C([C@H](N[C]1[N][CH][N][C]2[C]1[C](=C(S2)C)C)C)N(C)C C[C@@H](N[C]1[N][CH][N][C]2SC(=C(C)[C]12)C)C(=O)N(C)C InChIKey=SEOFGLBDKJJXLK-MRVPVSSYSA-N InChI=1S/C13H18N4OS/c1-7-9(3)19-12-10(7)11(14-6-15-12)16-8(2)13(18)17(4)5/h6,8H,1-5H3,(H,14,15,16)/t8-/m1/s1 InChI=1/C13H18N4OS/c1-7-9(3)19-12-10(7)11(14-6-15-12)16-8(2)13(18)17(4)5/h6,8H,1-5H3,(H,14,15,16)/t8-/m1/s1/f/h16H 1575.6102089186 -1192.96582 1-A 7039.1247 74 251 325 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.95792 -20.53565 -15.60251 -15.58167 -15.54834 -15.54600 -11.35811 -11.33560 -11.30274 -11.30047 -11.28351 -11.27685 -11.26283 -11.26029 -11.24847 -11.23594 -11.23327 -11.23069 -11.22525 -8.96890 -6.65143 -6.65044 -6.64867 -1.40681 -1.32492 -1.26335 -1.26031 -1.18396 -1.15487 -1.06300 -1.03377 -1.02209 -0.98772 -0.96259 -0.95526 -0.92108 -0.88925 -0.86272 -0.81700 -0.76583 -0.75036 -0.71924 -0.70334 -0.68520 -0.67363 -0.66883 -0.64092 -0.63175 -0.61723 -0.61146 -0.60515 -0.59102 -0.57969 -0.57593 -0.57379 -0.57236 -0.56872 -0.55232 -0.54837 -0.54421 -0.53958 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0.7528 0.6537 0.8531 0.8316 0.8515 0.1752 0.7125 0.5297 0.7643 0.4562 0.2274 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 6 6 16 6 6 6 7 6 7 7 6 1 6 6 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 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 2568.4468 10005.1210 11906.9898 0.99978 -0.02079 0.00407 0.02076 0.99977 0.00576 -0.00419 -0.00568 0.99998 1 0.03372 0.00866 0.00727 0.70266 0.18038 0.15157 40.21 53.03 63.44 87.86 101.33 111.62 136.29 174.07 182.57 193.66 287.25 318.40 344.50 357.73 360.23 366.51 379.86 427.16 461.56 509.77 529.21 571.99 625.86 672.28 686.71 729.59 788.68 799.20 808.67 818.45 924.19 946.87 977.64 1044.00 1063.33 1144.61 1185.98 1275.90 1276.69 1282.45 1386.03 1455.94 1510.92 1565.51 1614.21 1650.94 1664.30 1690.01 1690.48 1701.11 1727.93 1731.16 1772.51 1784.22 1817.68 1846.55 1863.47 1909.45 1991.94 2018.66 2029.77 2093.99 2147.52 2163.37 2193.82 2236.18 2248.89 2262.43 2273.75 2288.45 2312.53 2341.21 2341.68 2355.92 2356.86 2364.69 2365.35 2368.02 2378.85 2383.89 2386.63 2423.21 2448.83 2506.67 2569.75 2593.78 2746.03 4605.78 4613.74 4616.19 4618.92 4632.50 4686.23 4688.71 4697.08 4714.13 4721.66 4756.70 4765.66 4781.33 4789.89 4836.48 4859.64 4868.64 5651.13 0.327114 0.346155 0.347099 0.277909 -1192.638706 -1192.619665 -1192.618721 -1192.687911 2.320644D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1c(sc2c1c(ncn2)N[C@H](C)C(=O)N(C)C)C C42306303 RHF 6-31G(d) (6D,10F) C1 278.120133 |X|Y|Z| 36.843869 73.343394 17.388753 36.085403 9 6 7 16 6 2 1 |36.858105| |12.631262|36.858105| |7.537315|14.176889|36.858105| |4.688953|7.341428|10.835818|388.023441| |5.014751|8.037242|7.635350|78.189113|36.858105| |7.270251|13.004138|8.192577|52.471061|13.785013|36.858105| |5.808434|7.190473|5.121255|34.725390|8.093519|13.394774|36.858105| |4.147722|5.012889|4.081436|30.926766|7.183759|8.004843|14.368481|53.358707| |3.641877|4.631749|4.116636|35.225625|8.644885|7.140486|8.365313|19.573885|36.858105| |3.800983|5.211522|5.006654|50.338578|14.301841|7.870070|6.903048|10.980809|14.604489|53.358707| |6.066714|6.040869|4.292397|27.031520|5.264190|7.840294|14.165212|11.372246|5.456504|6.320717|53.358707| |4.263095|4.143322|3.241793|21.370535|3.957471|5.042836|7.732787|9.394373|4.664287|5.178271|17.948866|36.858105| |3.718594|3.791124|3.063592|21.032368|3.954770|4.765257|7.284543|10.511841|5.134148|5.432062|12.643593|17.677801|0.500000| |3.613692|3.538800|2.879383|19.357225|3.489155|4.200140|5.843884|7.807850|4.194389|4.689360|10.505765|12.399944|0.245805|36.858105| |4.064712|3.640736|2.902526|18.516711|3.202524|4.004905|5.220713|6.204734|3.470959|4.104463|10.867111|12.434918|0.243917|7.593277|36.858105| |4.754546|3.919057|3.078952|18.805692|3.149055|4.024997|4.869320|5.454599|3.164088|3.896826|9.985267|8.052409|0.166830|5.864800|15.780523|73.516695| |3.177132|2.917551|2.428012|15.897254|2.687989|3.187735|3.981900|5.111446|2.996138|3.546465|7.154091|7.669219|0.196152|5.982137|14.075517|15.098347|53.358707| |2.873806|2.577282|2.189345|14.176635|2.311884|2.700994|3.179234|4.038179|2.473557|3.021806|5.439547|4.985807|0.128964|4.246952|7.903541|12.540940|17.847939|36.858105| |2.720142|2.613567|2.226640|15.099952|2.572195|2.936274|3.683898|5.094970|3.036598|3.516274|6.084187|6.469680|0.200314|5.451453|7.658502|9.453963|17.874363|7.784987|36.858105| |6.003347|7.375548|12.671827|48.669062|4.827072|5.011384|3.690686|4.207170|3.115469|4.969471|4.526414|2.656478|0.069726|2.409781|2.478746|4.747169|2.887997|1.966214|1.942686|36.858105| |17.542595|8.839912|5.890880|29.169396|4.547670|6.474517|5.764924|5.643425|3.550928|4.891256|8.844618|4.605873|0.106815|4.077450|4.371719|9.271042|4.553370|2.999260|2.817887|4.874569|0.500000| |17.547591|8.828855|5.881042|29.129455|4.542693|6.469669|5.769288|5.643926|3.549842|4.887732|8.881131|4.639506|0.112547|3.701027|4.674319|10.105314|4.887585|3.267033|3.004560|4.866924|0.301240|0.500000| |17.639124|8.843675|7.127689|30.793471|4.213066|5.425977|4.400768|4.607673|3.086413|4.464608|6.156351|3.456862|0.085581|3.032641|3.400567|7.068432|3.766946|2.582444|2.392546|6.910987|0.303804|0.303756|0.500000| |3.027010|3.672364|3.368885|28.736004|5.985925|5.089331|5.900936|12.739533|17.713221|12.785342|6.009068|4.109925|0.129430|3.852029|3.135117|5.014266|3.821156|2.330157|2.940738|2.673223|0.082802|0.082781|0.073039|0.500000| |7.863558|6.629503|4.517912|26.424318|4.772492|7.200665|9.341212|8.128973|4.422226|5.490282|26.133011|9.198417|0.185720|6.298320|7.906032|15.896722|6.914630|4.093558|4.080098|3.570848|0.244861|0.248892|0.153596|0.101635|0.500000| |3.818853|3.586684|2.907187|18.978505|3.311138|4.041729|5.233293|6.490552|3.672660|4.310287|9.530544|8.815995|0.173705|17.568319|6.980175|10.936557|7.305799|4.109673|4.555790|2.467643|0.125568|0.106563|0.089510|0.092688|0.178908|0.500000| |3.479506|3.588257|2.965044|20.624285|3.818165|4.443214|6.240750|9.189503|4.917738|5.305698|9.550503|8.855915|0.214067|17.609692|5.528443|8.138594|6.249286|3.458770|4.481129|2.448556|0.107765|0.096115|0.081400|0.126527|0.153731|0.300289|0.500000| |3.036837|2.961796|2.482191|16.894216|2.961304|3.429811|4.512552|6.316148|3.598850|4.060138|7.598845|8.714716|0.210064|17.563061|6.839907|9.164660|8.697492|4.491513|6.323854|2.123889|0.093280|0.087318|0.072751|0.095603|0.133952|0.301027|0.300788|0.500000| |2.505328|2.278849|1.967309|12.902359|2.087521|2.392640|2.790353|3.628157|2.259270|2.761548|4.625832|4.226612|0.111505|3.890461|5.908764|9.376527|12.467979|17.577935|7.193396|1.781508|0.073030|0.077223|0.063314|0.059986|0.095224|0.104998|0.089381|0.119517|0.500000| |2.764995|2.500726|2.145982|13.947125|2.255583|2.608278|3.018542|3.853373|2.396923|2.951506|5.005735|4.376270|0.118655|3.623752|6.352719|10.458784|12.326206|17.526563|6.853643|1.937471|0.078093|0.088466|0.069632|0.062889|0.104498|0.096095|0.085079|0.104398|0.300380|0.500000| |3.092790|2.681861|2.265444|14.362889|2.312628|2.736116|3.156030|3.893051|2.394321|2.970411|5.473547|4.743222|0.116740|4.108144|7.626394|14.762728|12.477106|17.707390|5.671259|2.053036|0.090842|0.098222|0.077730|0.061954|0.119929|0.116383|0.092930|0.116244|0.300175|0.300665|0.500000| 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|4.860362|5.810211|8.881670|44.964386|4.382517|4.356284|3.317103|3.887985|2.923932|4.680960|4.068690|2.441917|0.065193|2.199513|2.299184|4.364876|2.721282|1.866580|1.848762|17.546748|0.110524|0.118555|0.151591|0.070692|0.087963|0.061822|0.061967|0.054520|0.047072|0.051657|0.053790|0.052213|0.051512|0.046666|0.500000| |4.874115|5.818907|8.880793|44.851799|4.380482|4.358837|3.318892|3.889034|2.923283|4.677893|4.071043|2.440218|0.064090|2.273891|2.264058|4.298661|2.663203|1.815068|1.804810|17.546008|0.119127|0.110618|0.152125|0.070672|0.087949|0.065042|0.064835|0.055945|0.046139|0.049405|0.052568|0.051465|0.049477|0.045818|0.302108|0.500000| |6.802211|6.873154|8.848248|36.326049|4.110374|4.552766|3.516367|3.954451|2.840036|4.354785|4.519515|2.664841|0.068934|2.412583|2.551889|5.005455|2.961616|2.041684|1.961488|17.628937|0.150613|0.150601|0.256201|0.068211|0.102290|0.069594|0.066939|0.059171|0.051204|0.055808|0.059994|0.055095|0.053868|0.049522|0.302353|0.302300|0.500000| 1191.871667 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