Version2.4 2021-05-20T03:55:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)C(=O)[O-])CSc2nc3cc(ccc3c(=O)n2CCC(=O)[O-])Cl C13234079 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)C(=O)[O-])CSc2nc3cc(ccc3c(=O)n2CCC(=O)[O-])Cl C01[X(C19H13Cl1N2O5S1)] 117 C1 454 [O-]C(=O)CCn1c(SCc2cccc(c2)C(=O)[O-])nc2c(c1=O)ccc(c2)Cl [O-]C(=O)CCn1c(SCc2cccc(c2)C(=O)[O-])nc2c(c1=O)ccc(c2)Cl [O-]C(=O)CCN1C(=O)c2ccc(Cl)cc2N=C1SCc3cccc(c3)C([O-])=O InChIKey=GEVICPDIWMEYFN-UHFFFAOYSA-L InChI=1S/C19H15ClN2O5S/c20-13-4-5-14-15(9-13)21-19(22(17(14)25)7-6-16(23)24)28-10-11-2-1-3-12(8-11)18(26)27/h1-5,8-9H,6-7,10H2,(H,23,24)(H,26,27)/p-2 InChI=1/C19H15ClN2O5S/c20-13-4-5-14-15(9-13)21-19(22(17(14)25)7-6-16(23)24)28-10-11-2-1-3-12(8-11)18(26)27/h1-5,8-9H,6-7,10H2,(H,23,24)(H,26,27)/p-2/fC19H13ClN2O5S/q-2 c1cc(cc(c1)C(=O)[O-])CSc2nc3cc(ccc3c(=O)n2CCC(=O)[O-])Cl C01[X(C19H13Cl1N2O5S1)] 117 C01 454 [O-]C(=O)CCn1c(SCc2cccc(c2)C(=O)[O-])nc2c(c1=O)ccc(c2)Cl [O][C]([O])CCN1[C]([N][C]2[C]([CH][CH][C]([CH]2)Cl)C1=O)SC[C]1[CH][CH][CH][C]([CH]1)[C](=O)=O [O][C]([O])CCN1[C]([N][C]2[CH][C](Cl)[CH][CH][C]2C1=O)SC[C]3[CH][CH][CH][C]([CH]3)[C](=O)=O InChIKey=ORXRQZDHXXBEHJ-UHFFFAOYSA-N InChI=1S/C19H13ClN2O5S/c20-13-4-5-14-15(9-13)21-19(22(17(14)25)7-6-16(23)24)28-10-11-2-1-3-12(8-11)18(26)27/h1-5,8-9H,6-7,10H2 InChI=1/C19H13ClN2O5S/c20-13-4-5-14-15(9-13)21-19(22(17(14)25)7-6-16(23)24)28-10-11-2-1-3-12(8-11)18(26)27/h1-5,8-9H,6-7,10H2 2658.6997269669 -2067.3476916 1-A 17919.6521 108 346 454 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.71480 -91.80244 -20.38785 -20.24563 -20.24558 -20.23990 -20.23404 -15.47388 -15.41058 -11.21896 -11.21653 -11.19011 -11.15795 -11.12681 -11.12039 -11.11602 -11.10784 -11.10231 -11.09192 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0.9648 2.8825 2.0947 2.1920 1.3946 1.8027 1.7061 1.7500 1.9140 1.7152 1.0661 4.3709 3.2617 1.7194 2.9789 1.6006 1.9959 2.0018 1.7335 1.6001 2.8738 2.3959 2.5863 13.1590 10.3249 5.2396 5.9624 1.7172 1.7334 4.0283 1.7816 3.7470 15.6315 16.6448 10.5831 10.9757 12.5112 24.7541 26.5538 26.6700 6.4422 6.8382 6.7214 7.0928 6.9779 7.2811 7.2510 7.3943 7.4109 7.5220 7.4650 7.5223 7.5267 10.0382 8.4005 4.5649 2.3113 0.6823 2.6532 0.5538 5.4301 2.2051 1.1200 2.0092 1.0576 7.3597 6.4835 1.9637 7.3737 2.4295 1.1994 0.1497 1.5589 1.1978 2.2800 6.5655 5.8538 2.1742 4.8207 0.6631 27.6463 0.1187 5.1419 1.1532 14.1261 6.3467 13.5252 6.6738 10.1952 9.3763 0.2278 8.8851 32.7986 21.9971 28.7607 2.3271 23.3651 15.4556 5.2397 44.9086 40.4809 25.8426 47.4125 67.5083 0.7416 2.4301 31.5475 23.8622 125.8003 5.1142 29.5143 79.8555 0.1485 6.4587 4.2849 0.3814 12.6463 0.3526 0.6471 33.7320 17.2041 7.4617 41.4387 8.8188 13.1842 97.6490 55.6112 13.1275 104.1589 0.9431 2.3309 16.0652 15.0351 72.1111 1.8582 56.4454 6.8028 2.6621 211.3737 261.4740 534.7341 450.5377 10.0568 16.1097 5.5368 32.6848 314.5386 22.8266 3.7803 1033.4382 152.2422 11.9665 19.2343 279.9721 642.7279 535.8101 549.7002 28.4525 35.6278 13.7090 36.7833 18.8860 2.6907 41.5679 2.8201 5.2326 10.0625 12.4065 8.9873 0.2066 4.2541 1.0533 1.8799 3.1184 2.9072 1.2342 1.1813 1.2096 1.8269 0.2300 0.3552 2.0769 0.2894 2.4960 2.5241 1.6900 1.3172 3.1702 0.8981 4.0615 5.4194 3.8690 1.3686 1.7375 1.9023 2.0198 1.2087 0.6569 0.3051 0.0507 0.6881 0.8823 6.2241 0.2994 4.3594 1.5539 0.7328 0.1580 2.7346 6.1702 4.9772 4.8680 5.5633 2.9692 3.4987 13.6088 23.8472 5.6153 8.3719 12.2432 0.4237 1.0524 1.3947 4.8575 1.4606 17.2263 2.0459 1.1876 15.1717 1.7090 1.7554 40.0598 0.7543 3.2184 0.3904 4.9438 6.8397 6.8129 0.9511 7.3837 2.6710 3.6327 7.1132 4.9991 10.6570 17.6862 15.6770 8.7088 4.8644 8.8656 47.4505 7.7896 86.2572 5.4694 148.0333 24.3614 16.2628 14.6073 17.6488 6.7028 2.6238 16.3650 9.8381 52.8675 9.0867 0.8152 254.8667 12.6907 22.4723 36.5321 88.8487 0.3994 0.4274 35.6663 55.2990 44.1475 60.4171 84.0673 78.4381 26.5124 104.9796 70.1852 44.7567 34.6673 132.8031 118.4927 74.0926 0.7481 0.7493 0.7490 0.7499 0.7488 0.7412 0.7296 0.7373 0.7495 0.7433 0.5464 0.6389 0.2849 0.2307 0.5522 0.4962 0.4512 0.6400 0.4582 0.7122 0.3344 0.2751 0.4915 0.4871 0.7131 0.1910 0.6662 0.3831 0.5048 0.7326 0.5798 0.7498 0.1413 0.6677 0.1714 0.6992 0.5087 0.7402 0.3190 0.2557 0.7312 0.2844 0.2189 0.1597 0.3610 0.2340 0.2207 0.6109 0.6430 0.1776 0.6638 0.1865 0.7456 0.2774 0.5911 0.1643 0.2717 0.5823 0.4162 0.6770 0.7381 0.1226 0.7361 0.2289 0.7500 0.1902 0.2601 0.4690 0.3303 0.7076 0.6368 0.6221 0.7297 0.5390 0.5333 0.6874 0.1146 0.6445 0.2006 0.2399 0.3151 0.1530 0.2479 0.3001 0.1635 0.7499 0.5666 0.1472 0.5286 0.4307 0.7336 0.5399 0.4525 0.2371 0.6128 0.4194 0.2741 0.7217 0.4070 0.6845 0.5936 0.6562 0.3058 0.1173 0.1207 0.6783 0.0821 0.6159 0.0813 0.6700 0.1747 0.5067 0.2811 0.6656 0.2284 0.2000 0.2430 0.8559 0.8567 0.8565 0.8570 0.8563 0.8514 0.8437 0.8488 0.8568 0.8528 0.7067 0.7797 0.4434 0.3749 0.7115 0.6633 0.6218 0.7805 0.6284 0.8319 0.5011 0.4315 0.6590 0.6551 0.8325 0.3207 0.7996 0.5540 0.6709 0.8457 0.7340 0.8570 0.2475 0.8007 0.2927 0.8230 0.6743 0.8507 0.4837 0.4072 0.8447 0.4428 0.3592 0.2754 0.5305 0.3792 0.3615 0.7585 0.7827 0.3016 0.7979 0.3143 0.8543 0.4344 0.7430 0.2822 0.4273 0.7360 0.5877 0.8074 0.8493 0.2185 0.8480 0.3725 0.8571 0.3196 0.4128 0.6385 0.4966 0.8288 0.7781 0.7671 0.8437 0.7005 0.6957 0.8148 0.2056 0.7838 0.3342 0.3869 0.4792 0.2655 0.3973 0.4617 0.2810 0.8571 0.7233 0.2566 0.6916 0.6021 0.8463 0.7012 0.6231 0.3833 0.7599 0.5910 0.4302 0.8384 0.5785 0.8127 0.7450 0.7924 0.4683 0.2100 0.2153 0.8083 0.1517 0.7623 0.1504 0.8024 0.2974 0.6726 0.4388 0.7992 0.3718 0.3334 0.3909 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 38 39 40 41 6 6 6 6 6 6 6 8 8 6 16 6 7 6 6 6 6 6 6 6 8 7 6 6 6 8 8 17 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 15.99491 15.99491 34.96885 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 11907.1566 22539.8240 32682.5394 0.99998 -0.00361 0.00502 0.00360 0.99999 0.00295 -0.00503 -0.00293 0.99998 1 0.00727 0.00384 0.00265 0.15157 0.08007 0.05522 22.56 31.66 40.35 46.45 57.23 66.86 90.16 102.98 144.57 151.70 165.98 171.15 214.36 243.11 264.93 272.62 297.49 354.34 389.75 446.56 458.30 473.54 518.62 540.16 564.45 594.25 618.69 668.10 697.18 718.22 756.82 778.39 815.74 817.73 902.89 913.96 918.00 960.88 977.93 1005.80 1056.30 1075.85 1092.80 1099.76 1114.14 1154.77 1173.37 1236.94 1240.77 1255.76 1261.12 1326.04 1331.73 1342.33 1396.63 1415.00 1437.17 1443.34 1444.51 1510.96 1542.36 1566.90 1588.65 1592.90 1598.60 1653.97 1666.69 1690.94 1702.24 1729.37 1745.92 1771.78 1802.57 1831.83 1833.71 1901.25 1906.03 1924.47 1959.77 1993.48 2022.92 2024.62 2044.20 2061.13 2072.60 2142.35 2187.30 2195.61 2212.32 2273.92 2277.20 2330.77 2332.83 2355.96 2361.16 2369.96 2489.76 2549.12 2559.90 2586.81 2597.15 2739.04 2750.92 2784.40 4615.49 4668.96 4713.14 4787.22 4800.42 4811.50 4823.31 4882.12 4885.39 4889.12 4899.69 4910.61 4916.44 0.312901 0.336041 0.336985 0.254766 -2067.034791 -2067.011651 -2067.010707 -2067.092925 2.757605D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE c1cc(cc(c1)C(=O)[O-])CSc2nc3cc(ccc3c(=O)n2CCC(=O)[O-])Cl C13234079 RHF 6-31G(d) (6D,10F) C1 416.023371 |X|Y|Z| 106.971983 76.512949 24.940302 58.880149 18 6 7 16 15 2 1 |36.858105| |13.763851|36.858105| |7.925293|13.683086|36.858105| |6.912142|7.949933|13.711601|36.858105| |7.900558|6.816862|7.846226|13.698017|36.858105| |13.732600|7.923723|6.852582|7.984788|13.729521|36.858105| |4.967119|4.386562|4.951754|7.449778|12.302186|7.457854|36.858105| |3.998745|3.816926|4.562684|6.837077|8.095094|5.270184|15.466308|73.516695| |4.569391|3.815377|3.985767|5.266321|8.098476|6.846769|15.456216|15.178521|73.516695| |5.015380|7.528586|12.584114|7.577584|5.005221|4.438149|3.760644|6.627412|5.536358|36.858105| |4.166821|5.786150|6.900335|4.984050|3.817709|3.608104|3.031798|5.316508|4.655441|10.392269|388.023441| |3.086333|3.950174|4.584207|3.710105|2.959347|2.775368|2.495705|4.500877|3.885701|6.853046|76.527963|36.858105| |2.929952|3.699553|4.424111|3.693670|2.920849|2.688460|2.499415|4.581054|3.866781|6.817010|51.613864|14.836998|53.358707| |2.429019|2.937095|3.374008|2.957863|2.437092|2.261875|2.152958|3.972748|3.383317|4.609845|34.667547|8.362133|18.963178|36.858105| |2.247553|2.658049|3.049738|2.763126|2.307909|2.128088|2.078716|3.874258|3.275228|3.982764|27.053986|5.356882|10.849375|13.533129|36.858105| |1.937670|2.237258|2.502905|2.310624|1.983389|1.846603|1.818616|3.387293|2.904594|3.101560|21.684139|4.082966|7.145687|7.977662|13.948974|36.858105| |1.796108|2.059594|2.264828|2.085997|1.812025|1.704832|1.664759|3.081427|2.681078|2.759831|20.375225|3.870770|6.222710|6.804336|7.852979|13.608213|36.858105| |1.883675|2.179982|2.387475|2.165858|1.872361|1.770761|1.702347|3.131247|2.739545|2.943446|23.042318|4.635693|7.044433|7.874822|6.839641|8.010253|13.897464|36.858105| |2.173387|2.576828|2.863368|2.535639|2.145236|2.021273|1.914949|3.512165|3.050991|3.692102|30.219232|7.021523|10.767754|13.741330|7.907854|6.948453|7.929699|13.635924|36.858105| |2.244417|2.668084|2.909595|2.541565|2.163335|2.063570|1.914161|3.472378|3.063714|3.689841|33.882287|7.957232|9.204540|7.760928|5.084821|4.526713|5.085685|7.656699|12.987075|36.858105| |2.015786|2.344154|2.503774|2.223459|1.933974|1.861837|1.731640|3.132052|2.802269|3.034765|27.343299|5.445516|6.453644|5.348669|4.012754|3.835834|4.536639|6.729887|8.130803|15.861316|73.516695| |2.645638|3.239836|3.557118|2.999165|2.503293|2.391932|2.161835|3.886828|3.431278|4.669922|50.376880|13.908399|11.008708|6.993379|4.611050|3.846977|3.958336|5.145096|7.902089|13.732391|14.933228|53.358707| |2.624788|3.149494|3.303263|2.800796|2.405701|2.351182|2.077640|3.681002|3.342744|3.995911|44.766591|7.541509|6.957271|4.513877|3.385414|2.969241|3.095129|3.861737|5.043969|7.782068|12.514593|17.303549|36.858105| |2.567598|3.049153|3.037106|2.548950|2.241067|2.252193|1.928827|3.367054|3.148370|3.541169|36.296415|5.620297|5.760828|3.845718|3.022402|2.704864|2.826191|3.444371|4.248807|5.903364|10.239937|10.320778|12.514484|36.858105| |2.378173|2.719508|2.644036|2.276915|2.059609|2.100007|1.794200|3.109595|2.971031|2.913982|28.165618|3.971752|4.335758|2.943310|2.430187|2.227088|2.332271|2.760626|3.212816|4.165392|7.720319|6.646994|7.434474|12.225845|36.858105| |2.318051|2.615860|2.577204|2.262213|2.055590|2.080168|1.807135|3.143607|2.993680|2.801990|27.157322|3.732813|4.081885|2.765991|2.297985|2.111728|2.211002|2.605667|3.012148|3.890790|7.289353|6.203391|7.084319|8.046332|15.433202|73.516695| |2.251267|2.534032|2.413689|2.087676|1.916181|1.979371|1.675664|2.887268|2.801229|2.612495|23.863414|3.349893|3.814228|2.626479|2.224315|2.062020|2.156176|2.505496|2.838771|3.505194|6.505233|5.339242|5.201501|8.099754|15.478881|15.155087|73.516695| |1.757127|1.985365|2.202624|2.084600|1.824348|1.697673|1.704797|3.190621|2.743381|2.619183|17.612012|3.052444|5.100097|4.756336|7.064800|10.870676|7.026792|4.784948|4.239014|3.195912|5.062284|3.891042|2.339901|2.179750|1.855729|3.147822|3.104109|448.794386| |17.677049|8.933875|5.639758|4.969117|5.625678|8.895006|4.057410|5.924693|7.030460|4.087479|25.847672|2.784934|3.577967|2.222746|2.060554|1.800075|1.683915|1.767828|2.020431|2.099455|3.393317|3.335304|2.474607|2.484059|2.345740|4.039861|4.016073|13.162782|0.500000| |8.912625|17.683967|8.882650|5.643129|4.920239|5.636793|3.514779|5.600979|5.600867|6.961166|43.625636|4.208767|5.230796|3.051330|2.717508|2.290969|2.127264|2.274124|2.705273|2.839568|4.432367|4.747312|3.433949|3.451057|3.040428|5.069066|5.080148|16.140495|0.215615|0.500000| |4.974146|5.637723|8.865705|17.735950|9.018443|5.692254|7.043640|13.929507|8.655616|6.990899|33.358716|3.720988|5.195851|3.084188|2.921106|2.432558|2.175649|2.240948|2.615556|2.579214|3.996231|4.082054|2.742328|2.445046|2.173488|3.865741|3.523368|17.684906|0.107829|0.123710|0.500000| |8.855986|5.628923|4.943972|5.685921|9.007466|17.747610|7.027384|8.643383|13.901783|3.550664|21.452338|2.403765|3.178001|2.006534|1.904144|1.675820|1.556179|1.610129|1.814836|1.852322|3.005421|2.880175|2.098600|2.027378|1.920593|3.395252|3.247476|12.500183|0.212758|0.123739|0.125499|0.500000| |4.187407|5.575936|8.869886|7.334412|4.779790|3.992148|3.817327|7.093566|5.510390|17.676598|56.455756|6.523530|9.817720|4.927909|4.373353|3.340961|2.912582|3.060411|3.821522|3.683387|5.361367|6.110072|3.722644|3.201243|2.659112|4.618017|4.226690|22.676450|0.096170|0.140127|0.224344|0.090929|0.500000| |4.612186|6.729948|8.817872|5.884440|4.296595|3.987962|3.328938|5.832203|5.033648|17.632573|56.731850|6.599184|9.805770|4.926154|4.351720|3.330373|2.910563|3.064837|3.832015|3.708058|5.392774|6.185655|3.798350|3.520427|2.852742|4.756095|4.634597|22.571379|0.108553|0.190500|0.151428|0.090783|0.303237|0.500000| |2.379090|2.816330|3.288647|3.009514|2.490458|2.270218|2.243482|4.207018|3.507551|4.301984|26.850851|4.905889|9.956424|8.879901|17.768369|8.915970|5.596601|4.938653|5.642941|4.143193|5.967120|5.475662|3.069336|2.770488|2.264304|3.820141|3.709755|53.539953|0.060049|0.078829|0.089302|0.056185|0.134757|0.133412|0.500000| |1.632746|1.847419|2.010923|1.872280|1.648695|1.557563|1.529527|2.829893|2.481247|2.391095|17.562533|3.187329|4.948803|4.919351|5.623952|8.862178|17.754173|8.910920|5.627305|4.120370|6.933422|4.482331|2.696603|2.505806|2.121235|3.590759|3.526005|53.937289|0.042782|0.052881|0.054156|0.039799|0.069760|0.069713|0.123666|0.500000| |1.756087|2.011049|2.171503|1.979119|1.732651|1.651053|1.582841|2.899784|2.566063|2.614783|20.891149|4.021201|5.718725|5.640477|4.937595|5.659957|8.930572|17.749890|8.947621|7.122644|13.388227|6.416533|3.784046|3.428392|2.808305|4.730202|4.544931|31.572349|0.046135|0.058432|0.056550|0.041969|0.074630|0.074806|0.107333|0.212797|0.500000| |2.910952|3.513256|3.696360|3.117210|2.664504|2.601637|2.275779|4.011010|3.644094|4.374385|53.546523|7.162448|6.591123|4.058498|3.136085|2.720795|2.764912|3.320032|4.241131|5.787165|9.217639|12.324231|17.701745|8.811668|6.708378|12.632753|8.495123|17.608998|0.075556|0.105235|0.084042|0.064031|0.111710|0.110232|0.081221|0.067452|0.089217|0.500000| |2.317929|2.707309|2.849231|2.496655|2.176075|2.116389|1.918413|3.424401|3.104864|3.359819|34.346253|5.781613|5.900559|4.085651|3.147685|2.851662|3.057729|3.866829|4.809646|7.548599|14.389441|12.492086|17.741619|8.874408|6.861419|13.004960|8.635390|18.147073|0.060997|0.080386|0.068825|0.053106|0.089757|0.088642|0.078519|0.075040|0.109506|0.305614|0.500000| 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