Version2.4 2021-04-30T17:06:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN(Cc1ccco1)Cc2nc(no2)c3ccsc3 C61783495 RHF 6-31G(d) (6D,7F) CN(Cc1ccco1)Cc2nc(no2)c3ccsc3 C01[X(C13H13N3O2S1)] 90 C1 315 CN(Cc1ccco1)Cc1onc(n1)c1ccsc1 CN(Cc1ccco1)Cc1onc(n1)c1ccsc1 CN(Cc1occc1)Cc2onc(n2)c3cscc3 InChIKey=IJFAMLNKJVPYFK-UHFFFAOYSA-N InChI=1S/C13H13N3O2S/c1-16(7-11-3-2-5-17-11)8-12-14-13(15-18-12)10-4-6-19-9-10/h2-6,9H,7-8H2,1H3 InChI=1/C13H13N3O2S/c1-16(7-11-3-2-5-17-11)8-12-14-13(15-18-12)10-4-6-19-9-10/h2-6,9H,7-8H2,1H3 CN(Cc1ccco1)Cc2nc(no2)c3ccsc3 C01[X(C13H13N3O2S1)] 90 C01 315 CN(Cc1ccco1)Cc1onc(n1)c1ccsc1 CN(CC1=[N][C](=NO1)[C]1=[CH]SC=[CH]1)CC1=[CH][CH]=CO1 CN(Cc1occc1)Cc2onc(n2)c3cscc3 InChIKey=IJFAMLNKJVPYFK-UHFFFAOYSA-N InChI=1S/C13H13N3O2S/c1-16(7-11-3-2-5-17-11)8-12-14-13(15-18-12)10-4-6-19-9-10/h2-6,9H,7-8H2,1H3 InChI=1/C13H13N3O2S/c1-16(7-11-3-2-5-17-11)8-12-14-13(15-18-12)10-4-6-19-9-10/h2-6,9H,7-8H2,1H3 1427.8936807521 -1210.3405252 1-A 9006.1941 72 243 315 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97557 -20.66450 -20.62487 -15.62175 -15.57010 -15.56901 -11.35486 -11.31444 -11.28618 -11.28413 -11.28218 -11.27273 -11.27074 -11.26349 -11.25305 -11.24391 -11.24121 -11.22600 -11.22472 -8.98610 -6.66865 -6.66767 -6.66608 -1.54440 -1.46888 -1.26445 -1.25529 -1.19326 -1.16897 -1.08579 -1.05027 -1.01119 -0.99995 -0.99037 -0.95421 -0.86589 -0.85915 -0.82190 -0.81436 -0.77527 -0.76014 -0.74779 -0.72944 -0.71788 -0.70156 -0.66821 -0.66175 -0.66101 -0.62431 -0.62343 -0.59767 -0.58703 -0.58162 -0.56853 -0.56205 -0.55792 -0.55115 -0.53963 -0.53905 -0.53416 -0.52338 -0.51517 -0.50896 -0.47908 -0.47099 -0.46317 -0.41273 -0.39375 -0.37159 -0.34324 -0.32901 -0.31681 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11125 0.14472 0.16770 0.18321 0.19869 0.23300 0.24491 0.25593 0.26144 0.26333 0.27247 0.28647 0.29613 0.30293 0.30580 0.31151 0.31360 0.31970 0.32164 0.33118 0.33582 0.35991 0.36340 0.37643 0.39299 0.40590 0.41953 0.42849 0.43667 0.45290 0.45792 0.47505 0.48290 0.48850 0.52161 0.53926 0.54770 0.55982 0.59923 0.61700 0.63519 0.64941 0.66293 0.68805 0.69471 0.72959 0.73722 0.74432 0.75791 0.76112 0.77057 0.77683 0.78469 0.79477 0.80082 0.80862 0.81589 0.82485 0.83058 0.84557 0.85272 0.85775 0.86073 0.87465 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275.07285 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 12.3689 20.1620 37.3629 51.8386 78.9374 88.0360 103.9962 125.5110 156.2398 233.7071 253.8071 294.8221 313.7014 323.3900 375.2548 383.8189 404.8908 429.2153 495.0247 506.7545 562.5422 661.4668 672.9255 678.5987 702.9688 736.1959 812.5200 826.2730 845.5024 861.2439 870.2050 896.6196 920.3059 933.6423 955.3487 959.8508 973.2209 976.0130 1005.8287 1026.0034 1048.5868 1050.8956 1078.7176 1093.6658 1107.1429 1112.5925 1145.6129 1159.0078 1202.6345 1208.9095 1228.5140 1262.1183 1279.0781 1287.1970 1322.7622 1347.3280 1349.1060 1379.1687 1430.3708 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0.0834 0.0379 0.2194 0.1927 0.2869 0.2140 0.2581 0.6480 0.2583 0.3034 0.5997 0.8626 0.7337 0.7611 0.9915 2.1093 1.3092 1.6895 0.5036 1.6146 1.5874 0.5712 2.8838 2.3332 2.4797 0.8547 0.8723 1.4888 3.4088 2.5481 0.8246 1.8961 0.8470 1.8204 2.2293 1.6955 1.2175 2.7096 1.9014 3.3573 1.3826 2.2114 1.5074 1.2690 2.0444 2.1473 1.6123 1.5983 2.6538 2.5090 2.3417 1.9461 2.2757 3.2704 2.2941 2.4120 2.8154 10.9860 1.8396 8.3594 1.7565 1.7503 1.7076 1.7015 7.9141 12.5302 16.2716 11.8473 20.9108 6.1330 6.2554 6.3324 6.8102 6.8415 7.0695 7.2461 7.5111 7.5989 7.6790 7.7096 7.7194 7.9021 0.1771 0.1076 0.2188 0.7785 0.0646 1.1211 0.3511 2.2435 0.7462 1.1423 0.2687 0.2256 0.4983 5.6779 0.5308 0.4957 6.6375 2.7588 0.0387 0.7859 1.8020 8.9770 5.3956 2.2723 4.3487 11.1701 33.4788 5.8536 37.4069 53.6723 7.6177 21.0651 71.9584 21.7215 22.4698 23.9182 5.8020 17.1530 0.6504 28.8268 0.1018 60.4886 18.8814 2.3961 14.7540 22.2802 42.0397 30.8661 4.5375 21.4928 31.3061 5.6008 37.1173 35.2143 3.2573 15.9672 11.4314 3.3502 1.6971 21.5871 101.9255 43.6947 143.3906 9.7676 7.8029 25.2254 3.6256 96.1250 3.4465 3.4768 7.5855 9.0066 21.6161 11.9711 19.8387 2.1770 227.6386 59.4679 62.0824 69.5218 21.2549 25.5506 9.6153 20.1371 0.2840 7.1417 2.6041 1.0100 3.0535 3.5230 4.4252 3.6638 2.7925 2.7260 2.0431 1.2214 1.1398 0.4640 0.8090 0.5115 2.4243 0.6265 0.6989 2.2300 0.4270 2.3940 0.8372 0.6145 3.0785 1.6961 0.8748 1.2289 0.2123 8.3548 2.7740 3.6224 2.8528 1.6178 3.9265 2.0222 6.4595 1.8824 2.5326 5.4704 5.8062 11.4447 5.1073 0.4387 2.3343 4.4165 0.7385 4.6373 11.3333 7.1489 2.9598 11.1850 14.3204 3.5802 3.1472 11.4092 10.4294 3.0472 7.3904 9.4556 19.5845 2.4204 12.4286 1.0944 5.2940 13.8428 15.0213 6.1755 1.1433 9.5447 8.5673 31.0881 6.1161 45.1881 6.5711 38.0641 13.9152 10.1706 77.3343 21.3108 99.8719 26.3965 116.7772 55.2848 68.1241 135.7924 56.7937 91.1518 47.2738 52.2720 55.0181 75.1599 84.9961 131.5567 64.9969 111.8858 0.7471 0.7453 0.7498 0.7500 0.7330 0.7145 0.6891 0.7491 0.7463 0.6852 0.1569 0.4409 0.4098 0.7406 0.3505 0.5070 0.4363 0.7313 0.7472 0.1965 0.7493 0.7393 0.7472 0.6303 0.7500 0.1590 0.7433 0.7167 0.1937 0.7233 0.1576 0.1474 0.3623 0.3023 0.5260 0.1419 0.7464 0.7497 0.6436 0.1207 0.7483 0.6626 0.1483 0.0522 0.7356 0.6598 0.5464 0.2251 0.3286 0.3564 0.4144 0.7500 0.2782 0.7372 0.3814 0.3995 0.6382 0.3432 0.7467 0.5158 0.6767 0.7031 0.7267 0.5072 0.6447 0.5885 0.7257 0.1893 0.6465 0.6802 0.6144 0.6898 0.2424 0.2372 0.2475 0.2989 0.3144 0.2185 0.1812 0.1612 0.3201 0.2231 0.3150 0.7099 0.6162 0.7179 0.2459 0.2156 0.3409 0.1557 0.8552 0.8541 0.8570 0.8571 0.8459 0.8335 0.8159 0.8565 0.8547 0.8132 0.2712 0.6120 0.5814 0.8510 0.5191 0.6729 0.6076 0.8448 0.8553 0.3284 0.8567 0.8501 0.8553 0.7733 0.8571 0.2744 0.8528 0.8349 0.3246 0.8395 0.2724 0.2569 0.5319 0.4642 0.6894 0.2486 0.8548 0.8569 0.7831 0.2153 0.8561 0.7971 0.2582 0.0993 0.8477 0.7950 0.7067 0.3675 0.4946 0.5255 0.5859 0.8571 0.4353 0.8487 0.5521 0.5709 0.7791 0.5110 0.8550 0.6806 0.8072 0.8257 0.8417 0.6731 0.7840 0.7410 0.8410 0.3184 0.7853 0.8097 0.7611 0.8164 0.3903 0.3835 0.3968 0.4603 0.4784 0.3586 0.3068 0.2777 0.4850 0.3648 0.4791 0.8304 0.7625 0.8358 0.3947 0.3548 0.5084 0.2695 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 6 7 6 6 6 6 6 8 6 6 7 6 7 8 6 6 6 16 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 15.99491 12.00000 12.00000 12.00000 31.97207 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 2146.5905 14886.0736 15922.6288 1.00000 0.00138 -0.00257 -0.00142 0.99988 -0.01565 0.00255 0.01565 0.99987 1 0.04035 0.00582 0.00544 0.84075 0.12124 0.11334 17.80 29.01 53.76 74.58 113.57 126.66 149.63 180.58 224.79 336.25 365.17 424.18 451.35 465.29 539.91 552.23 582.55 617.55 712.23 729.11 809.37 951.70 968.19 976.35 1011.42 1059.22 1169.04 1188.82 1216.49 1239.14 1252.03 1290.04 1324.11 1343.30 1374.53 1381.01 1400.25 1404.27 1447.16 1476.19 1508.68 1512.00 1552.03 1573.54 1592.93 1600.77 1648.28 1667.55 1730.32 1739.35 1767.56 1815.91 1840.31 1851.99 1903.16 1938.50 1941.06 1984.32 2057.98 2077.33 2110.74 2181.75 2203.05 2236.74 2257.16 2284.50 2327.43 2342.24 2345.26 2367.91 2379.81 2381.51 2454.05 2475.96 2576.06 2606.79 2651.87 4503.16 4528.21 4553.38 4682.30 4733.27 4770.98 4801.27 4918.33 4938.26 4958.11 4960.63 4974.84 5009.76 0.267355 0.283059 0.284003 0.219360 -1210.073171 -1210.057467 -1210.056522 -1210.121165 2.168137D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CN(Cc1ccco1)Cc2nc(no2)c3ccsc3 C61783495 RHF 6-31G(d) (6D,10F) C1 275.072849 |X|Y|Z| 30.808567 20.296784 87.435979 37.954474 18 6 7 8 16 12 3 2 1 |36.858105| |13.115299|53.358707| |7.861865|17.813264|36.858105| |6.366033|10.540366|12.756257|36.858105| |5.112218|7.220959|7.335891|14.194903|36.858105| |4.066080|5.705797|5.138877|8.562172|13.225695|36.858105| |4.150733|6.163891|5.338621|8.781109|8.612907|14.232306|36.858105| |5.215398|8.657017|7.852176|14.152747|8.647358|8.628989|14.181290|73.516695| |7.876572|17.874469|7.893138|5.096860|3.892022|3.222230|3.450072|8.003392|36.858105| |6.029052|10.597607|5.190732|3.989235|3.174679|2.793877|3.068146|6.870922|12.697059|36.858105| |4.378168|7.534281|4.265570|3.452658|2.793311|2.533472|2.824093|6.209344|7.660056|14.913025|53.358707| |3.839649|5.951012|3.423903|2.933521|2.454464|2.277019|2.527350|5.354955|5.377669|9.235193|18.887283|36.858105| |4.269089|6.111515|3.390279|2.935297|2.487851|2.298712|2.518728|5.277579|5.300698|8.807675|11.649778|14.865121|53.358707| |6.015678|8.539774|4.280313|3.530540|2.926145|2.618371|2.841061|6.119014|7.825251|14.530512|11.994706|9.120571|18.834161|73.516695| |2.982200|4.534195|2.785236|2.471700|2.115939|2.005352|2.226794|4.587622|3.881517|5.481214|10.400823|13.017599|10.738300|9.637760|36.858105| |2.604955|3.789565|2.363608|2.151619|1.884212|1.807033|1.988595|3.993847|3.118616|4.123734|6.781362|7.419328|8.710204|7.856462|13.225448|36.858105| |2.228348|3.252840|2.092403|1.928535|1.706784|1.652016|1.814980|3.596846|2.641564|3.308531|5.401540|5.146948|6.043693|6.055956|8.243973|14.193361|36.858105| |2.166142|3.259738|2.144614|1.966650|1.729734|1.673992|1.849073|3.685416|2.671764|3.269170|5.580537|4.804371|5.238096|5.600130|7.475534|7.456713|11.017450|388.023441| |2.655891|4.129282|2.646363|2.360706|2.026112|1.931690|2.151476|4.412912|3.512505|4.574290|8.794517|7.701417|7.119226|7.451991|14.120940|8.207901|7.724014|78.874298|36.858105| |17.625038|12.450371|7.175948|7.232262|6.105834|4.889021|4.900969|10.576601|5.694251|4.726267|5.048675|3.344113|5.001904|8.480711|2.695580|2.398564|2.079585|14.374681|2.429334|0.500000| |17.641067|12.429638|5.680213|4.841027|4.041540|3.440551|3.589947|7.747262|7.223237|6.658076|6.378971|4.336683|7.049461|13.840579|3.278776|2.892528|2.420852|16.327919|2.823479|0.302665|0.500000| |17.412962|12.217029|6.958801|5.522938|4.814947|3.725939|3.622325|7.724330|6.912711|5.113516|5.218882|3.383126|5.084646|9.058595|2.687391|2.374685|2.053746|14.232435|2.420168|0.300063|0.300061|0.500000| |7.081232|12.202659|17.438312|9.059726|6.958410|4.665665|4.464721|10.232681|6.795624|4.491946|5.050486|3.048040|4.160392|6.817970|2.514143|2.165422|1.929304|14.013361|2.393529|0.176888|0.143115|0.207633|0.500000| |5.706325|12.551448|17.579345|9.070754|5.853561|4.530941|4.911658|12.699339|7.523254|5.148819|6.147347|3.494102|4.507806|7.172086|2.885854|2.406738|2.152278|16.065499|2.817133|0.144727|0.127788|0.143676|0.301666|0.500000| |4.801877|6.441952|6.353955|8.830173|17.791301|8.438732|5.859176|10.465309|3.644423|2.946134|3.512705|2.281741|3.170379|4.878718|1.972851|1.768733|1.605574|11.535237|1.887432|0.153998|0.105784|0.135628|0.194064|0.142017|0.500000| |3.416314|4.659391|4.032352|5.837004|8.431725|17.801763|8.828422|10.450974|2.742312|2.424052|3.023141|2.027892|2.796197|4.099186|1.810674|1.652264|1.521784|10.934146|1.748628|0.112360|0.082554|0.089190|0.106000|0.101133|0.192743|0.500000| |3.549224|5.240465|4.275895|6.038273|5.820662|8.618656|17.835353|16.509535|3.069585|2.841383|3.650219|2.443387|3.293367|4.724994|2.194593|1.976609|1.819075|13.198837|2.133947|0.113610|0.088827|0.086198|0.100866|0.113886|0.123146|0.195163|0.500000| |5.735958|12.454643|7.717467|4.937744|3.764297|3.139214|3.381740|7.861270|17.647412|9.206030|10.134739|4.949347|6.142669|10.362964|3.775976|2.988965|2.594026|19.335820|3.599651|0.127840|0.143868|0.146967|0.185469|0.249164|0.097711|0.074330|0.084038|0.500000| |7.397910|12.205376|6.458001|4.397461|3.579960|2.937820|3.034617|6.709841|17.458087|8.986560|8.171588|4.667066|6.563759|12.488452|3.483277|2.891724|2.463679|17.495834|3.142387|0.146189|0.192339|0.213017|0.179518|0.164680|0.097117|0.070814|0.075083|0.301783|0.500000| |2.652371|3.744382|2.311459|2.116842|1.868258|1.791384|1.957954|3.905144|3.037815|3.989736|6.119811|6.632536|9.273006|8.119823|8.585337|17.766387|8.904520|37.683141|5.723700|0.067975|0.083448|0.067253|0.059167|0.064253|0.048906|0.045648|0.053939|0.078955|0.079449|0.500000| |2.014263|2.896144|1.882868|1.754799|1.571416|1.529790|1.670767|3.268377|2.317092|2.822386|4.438612|4.064555|5.053057|5.228493|5.688280|8.783006|17.792838|55.269101|5.427845|0.052693|0.060660|0.051942|0.048587|0.053488|0.041229|0.039430|0.046686|0.063052|0.060727|0.203332|0.500000| |2.711503|4.346566|2.839803|2.503184|2.127962|2.018239|2.255343|4.677147|3.746820|4.715622|9.386391|6.769165|6.342711|7.184162|8.791405|5.679665|5.421866|55.277270|17.803586|0.068721|0.078329|0.068789|0.070995|0.086160|0.054915|0.050486|0.061881|0.111294|0.091643|0.122581|0.116673|0.500000| 1209.215290 -5703.089417 1989.285656 -133.645850 -2638.234321 1427.893784 -1210.340538 2.000931 4096B00000000002 42E3D96FCE4D50FD 4271A4D5292847FD 41409FE700000000 C034000000000000 42FA908525153472