Version2.0 2020-07-31T09:22:52Z 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 C[C@@H]1C(=c2cc(ccc2=[NH+]1)Cl)CCNC(=S)Nc3ccc(cc3)OC(F)(F)F C63664055 RHF 6-31G(d) (6D,7F) C[C@@H]1C(=c2cc(ccc2=[NH+]1)Cl)CCNC(=S)Nc3ccc(cc3)OC(F)(F)F C01[X(C19H18Cl1F3N3O1S1)] 132 C1 464 S=C(Nc1ccc(cc1)OC(F)(F)F)NCCC1=c2cc(Cl)ccc2=[NH+][C@@H]1C S=C(Nc1ccc(cc1)OC(F)(F)F)NCCC1=c2cc(Cl)ccc2=[NH+][C@@H]1C C[C@H]1[NH+]=C2C=CC(=CC2=C1CCNC(=S)Nc3ccc(OC(F)(F)F)cc3)Cl InChIKey=ATFPRBODPDJKPT-LLVKDONJSA-O InChI=1S/C19H17ClF3N3OS/c1-11-15(16-10-12(20)2-7-17(16)25-11)8-9-24-18(28)26-13-3-5-14(6-4-13)27-19(21,22)23/h2-7,10-11H,8-9H2,1H3,(H2,24,26,28)/p+1/t11-/m1/s1 InChI=1/C19H17ClF3N3OS/c1-11-15(16-10-12(20)2-7-17(16)25-11)8-9-24-18(28)26-13-3-5-14(6-4-13)27-19(21,22)23/h2-7,10-11H,8-9H2,1H3,(H2,24,26,28)/p+1/t11-/m1/s1/fC19H18ClF3N3OS/h24-26H/q+1 C[C@@H]1C(=c2cc(ccc2=[NH+]1)Cl)CCNC(=S)Nc3ccc(cc3)OC(F)(F)F C01[X(C19H18Cl1F3N3O1S1)] 132 C01 464 S=C(Nc1ccc(cc1)OC(F)(F)F)NCCC1=c2cc(Cl)ccc2=[NH+][C@@H]1C C[C@H]1[NH][C]2[C](=C1CCN[C]([NH][C]1[CH][CH][C]([CH][CH]1)OC(F)(F)F)S)[CH]=[C]([CH]=[CH]2)Cl C[C@H]1N[C]2C=CC(=CC2=C1CCN[C](S)N[C]3[CH][CH][C]([CH][CH]3)OC(F)(F)F)Cl InChIKey=GTWYXRFHUYPILU-LLVKDONJSA-N InChI=1S/C19H19ClF3N3OS/c1-11-15(16-10-12(20)2-7-17(16)25-11)8-9-24-18(28)26-13-3-5-14(6-4-13)27-19(21,22)23/h2-7,10-11,24-26,28H,8-9H2,1H3/t11-/m1/s1 InChI=1/C19H19ClF3N3OS/c1-11-15(16-10-12(20)2-7-17(16)25-11)8-9-24-18(28)26-13-3-5-14(6-4-13)27-19(21,22)23/h2-7,10-11,24-26,28H,8-9H2,1H3/t11-/m1/s1 2709.5011054776 -2123.3139905 1-A 26123.8932 110 354 464 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.95370 -91.96836 -26.40048 -26.40041 -26.40006 -20.68782 -15.78229 -15.71771 -15.70765 -11.61419 -11.49362 -11.47690 -11.45576 -11.44956 -11.44691 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561.8865 568.6547 585.5228 592.4329 616.5000 643.5485 674.5135 695.2071 696.3054 711.6248 720.8025 725.4733 734.5991 756.3466 765.1292 818.4078 827.8656 842.4195 846.4001 882.4812 924.6864 929.5297 936.3182 950.8446 981.5218 1000.1716 1011.9342 1026.9446 1057.1529 1070.4658 1085.2300 1098.9368 1118.6070 1124.5472 1138.0690 1142.5458 1177.8824 1186.3266 1189.9496 1196.6392 1235.5830 1261.8388 1275.8729 1277.9662 1285.5179 1326.9381 1340.5513 1366.4553 1384.7413 1386.3303 1389.1004 1397.3220 1424.0688 1433.6250 1434.9854 1442.4471 1452.9307 1461.1459 1481.9469 1496.7699 1501.8063 1556.7236 1565.8385 1568.9869 1572.4382 1585.0694 1621.7889 1634.1618 1640.2721 1649.0386 1659.8824 1686.7750 1713.1253 1724.7742 1732.5943 1768.0784 1789.3450 1820.0460 1851.2348 3218.4087 3228.9500 3242.8290 3257.0308 3304.6550 3309.7723 3332.0696 3337.6435 3389.0908 3393.5081 3402.3622 3413.2120 3414.3236 3416.4531 3417.0309 3821.7258 3849.5445 3862.1800 7.6009 7.2252 9.3603 6.7423 8.7965 8.3188 6.0333 10.1854 5.0161 6.0115 5.1661 9.7585 4.4271 5.3942 4.2068 6.9559 4.3330 2.4383 2.1750 1.1501 1.4810 4.0128 6.6798 5.4680 5.0826 7.1960 7.3483 4.4613 5.0319 5.7640 3.0514 3.1672 1.4399 4.6386 2.5475 3.8338 2.4225 6.5896 1.8911 2.9287 4.0574 11.4304 4.9315 5.1230 9.0975 6.8189 9.2672 6.3348 5.0651 4.2747 3.4533 3.4998 1.9917 2.8604 4.1528 1.8270 2.5609 1.2431 4.5890 2.1781 3.4022 1.4510 9.0411 2.0457 3.1188 1.4226 1.3547 2.6328 2.0672 2.4684 1.3532 2.7085 1.8595 2.5053 3.1708 2.2015 2.1341 3.2853 1.3657 1.1396 1.5420 1.7799 2.4218 2.7767 2.4669 11.6643 1.4934 6.0123 1.4835 1.6951 1.3002 1.6926 1.5506 8.8725 2.8392 1.9620 1.3572 1.3955 2.9058 3.6092 1.5805 1.7398 1.1251 1.1636 1.0884 1.4523 2.0674 2.3021 1.5187 6.1724 4.9307 7.0165 5.7472 6.6721 1.0836 1.0354 1.0655 1.0693 1.1056 1.1001 1.1053 1.1015 1.0919 1.0919 1.0910 1.0963 1.0968 1.0973 1.0965 1.0772 1.0779 1.0818 0.0005 0.0008 0.0021 0.0039 0.0061 0.0102 0.0117 0.0280 0.0164 0.0282 0.0390 0.0791 0.0558 0.0978 0.1107 0.2030 0.1548 0.1025 0.1080 0.0637 0.0852 0.2545 0.4259 0.3898 0.3917 0.6060 0.6285 0.5194 0.6015 0.7177 0.3979 0.4621 0.2309 0.7609 0.4255 0.7131 0.4615 1.3311 0.3911 0.6558 0.9901 3.0640 1.4043 1.4634 2.7144 2.0873 2.8737 2.0141 1.7072 1.4744 1.3628 1.4132 0.8328 1.2073 1.9055 0.9204 1.3037 0.6421 2.4445 1.2363 2.0052 0.8755 5.6178 1.3470 2.1056 0.9871 0.9639 1.9410 1.5402 1.8836 1.0408 2.2140 1.5419 2.0901 2.6751 1.9802 2.0020 3.1509 1.3141 1.1096 1.5996 1.8846 2.6643 3.1370 2.7934 13.2610 1.7180 7.1838 1.7964 2.0566 1.5939 2.1052 1.9504 11.4806 3.7476 2.6073 1.9379 2.0159 4.2145 5.2579 2.3396 2.6961 1.7702 1.8446 1.7439 2.3576 3.4657 3.9806 2.6619 10.9169 9.0815 13.2361 11.2168 13.4722 6.6132 6.3601 6.6013 6.6835 7.1135 7.1001 7.2301 7.2293 7.3896 7.4088 7.4411 7.5252 7.5331 7.5465 7.5431 9.2694 9.4110 9.5077 0.1919 0.6794 1.0344 1.7390 7.7919 4.9628 1.4442 4.5639 0.1935 0.5218 0.9581 4.1164 1.9760 2.2534 1.4973 7.8967 1.8232 0.5100 11.6366 0.1550 2.1240 0.3553 2.3131 3.4113 1.3335 5.1509 2.8889 1.6764 2.6410 6.4093 1.2044 17.1641 120.6240 12.8045 25.2916 6.4813 7.5135 5.1720 52.3745 44.2964 5.3542 3.5737 17.0115 4.0975 34.9706 16.9981 28.9597 29.9648 0.9321 39.7970 11.2090 12.5664 11.6112 9.4244 11.1017 52.2736 20.8803 0.0410 1.7166 32.1186 6.7959 10.6631 5.2400 4.2078 32.9862 1.7906 0.5732 25.8202 11.0133 19.3102 0.7009 43.3960 0.9154 31.4535 49.0866 25.4818 1.1125 26.5040 78.3600 7.7755 0.3000 17.1244 199.6194 49.1855 490.2438 316.6899 39.0015 766.2677 43.3141 17.7320 5.7680 40.6862 13.1801 847.2857 64.7822 108.4343 110.4334 10.2670 1.7997 153.9057 1.3946 157.7103 55.3482 23.1037 1.5850 97.3243 31.9513 739.7678 55.7949 10.5558 197.6274 0.6560 5.8872 278.2503 2.7176 15.5631 6.2611 28.8104 10.9023 0.7920 5.1476 3.9032 7.6404 5.6592 0.3622 1.8130 0.7640 1.3277 0.2282 40.6178 54.2403 196.0780 4.4898 1.5240 0.4381 2.5718 2.8249 1.0651 2.3682 0.8399 0.6515 0.3944 3.2208 2.0304 1.3863 1.3194 0.7292 0.7194 1.6376 0.7383 0.5052 0.4364 2.0066 1.7440 1.4314 0.8396 2.3243 3.2770 9.3051 1.8238 0.5840 0.6411 0.0426 6.6954 1.9938 1.4131 4.6744 2.4235 2.0922 2.3966 4.6498 6.2873 1.0919 2.2963 5.3196 0.2417 5.4164 6.5918 1.0877 1.1210 15.2904 1.1810 4.2160 3.3289 4.4513 2.6370 7.5848 3.8517 2.5115 2.6091 26.0285 0.6716 2.1286 5.2028 2.8507 3.0277 51.0194 6.9062 0.0343 1.3731 8.8855 19.5258 2.0611 6.8715 0.5600 10.0333 14.4088 1.9400 4.4231 0.2679 6.7497 5.4782 12.2591 26.6659 16.3648 9.0538 12.6247 0.6405 102.7897 22.1415 85.0400 10.6705 1.9806 18.9882 48.7864 2.6203 38.6354 15.4080 44.8042 90.6887 0.7492 107.8503 11.9518 279.6397 9.7713 60.2721 10.0200 44.8424 2.2817 27.2442 1.0895 63.6626 6.1688 5.9042 47.1360 157.6703 123.9941 129.7479 83.3741 74.9800 76.6626 60.6862 119.8496 13.8926 46.7133 48.0992 61.7758 64.6465 167.3596 81.4556 149.4434 68.0606 99.4068 91.1026 0.7493 0.7444 0.7499 0.7418 0.7320 0.6493 0.7483 0.5129 0.7275 0.7473 0.7486 0.6897 0.7305 0.4128 0.7328 0.7021 0.4361 0.4771 0.1944 0.2805 0.3924 0.7318 0.4565 0.7250 0.6470 0.2453 0.6239 0.1841 0.7499 0.4240 0.7261 0.5808 0.5938 0.7475 0.2135 0.2964 0.3197 0.4784 0.2428 0.3553 0.5742 0.7492 0.0672 0.7092 0.6914 0.1476 0.7315 0.1342 0.2569 0.3694 0.7498 0.7500 0.6255 0.5392 0.0723 0.6809 0.4420 0.7499 0.0745 0.3306 0.2661 0.6239 0.3673 0.5982 0.2653 0.5525 0.7496 0.6802 0.7331 0.6674 0.7500 0.3251 0.6976 0.5872 0.3828 0.7488 0.6812 0.5001 0.1328 0.3544 0.7379 0.2126 0.1574 0.7393 0.2886 0.7409 0.2363 0.3580 0.3361 0.1883 0.7251 0.6480 0.3457 0.4603 0.4386 0.4413 0.6249 0.2083 0.6270 0.3558 0.6198 0.2411 0.7148 0.2018 0.6701 0.1451 0.4199 0.4463 0.6733 0.6676 0.1939 0.7493 0.5180 0.3750 0.3534 0.0206 0.0827 0.2244 0.6361 0.5351 0.5721 0.3656 0.5371 0.6425 0.7395 0.3325 0.1558 0.2942 0.1717 0.1413 0.1670 0.2942 0.8567 0.8535 0.8571 0.8518 0.8453 0.7874 0.8560 0.6780 0.8423 0.8554 0.8563 0.8163 0.8443 0.5843 0.8458 0.8250 0.6073 0.6460 0.3256 0.4381 0.5637 0.8452 0.6269 0.8406 0.7857 0.3939 0.7684 0.3109 0.8571 0.5955 0.8413 0.7348 0.7452 0.8555 0.3518 0.4573 0.4845 0.6472 0.3907 0.5243 0.7295 0.8566 0.1260 0.8299 0.8175 0.2572 0.8449 0.2366 0.4088 0.5396 0.8570 0.8571 0.7696 0.7006 0.1349 0.8101 0.6131 0.8571 0.1387 0.4969 0.4204 0.7684 0.5373 0.7486 0.4193 0.7118 0.8569 0.8097 0.8460 0.8005 0.8571 0.4907 0.8218 0.7399 0.5537 0.8564 0.8104 0.6668 0.2344 0.5233 0.8492 0.3506 0.2720 0.8501 0.4479 0.8512 0.3823 0.5272 0.5031 0.3169 0.8406 0.7864 0.5138 0.6304 0.6097 0.6124 0.7692 0.3447 0.7707 0.5249 0.7653 0.3885 0.8337 0.3358 0.8025 0.2534 0.5914 0.6172 0.8047 0.8007 0.3248 0.8567 0.6824 0.5454 0.5222 0.0404 0.1527 0.3665 0.7776 0.6972 0.7278 0.5354 0.6989 0.7823 0.8502 0.4991 0.2697 0.4546 0.2931 0.2477 0.2862 0.4546 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 42 43 44 45 46 6 6 1 6 6 6 6 6 6 6 7 1 17 6 6 7 6 16 7 6 6 6 6 6 6 8 6 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 34.96885 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 18.99840 18.99840 18.99840 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 3671.4687 48108.4350 50480.9038 0.99998 -0.00547 0.00048 0.00547 0.99998 0.00379 -0.00050 -0.00379 0.99999 1 0.02359 0.00180 0.00172 0.49156 0.03751 0.03575 15.48 19.52 28.10 45.06 49.51 65.75 82.47 98.26 107.14 128.48 162.78 168.81 210.39 252.40 304.09 320.20 354.24 384.23 417.61 441.22 449.54 472.05 473.33 500.45 520.38 543.95 548.17 639.58 648.09 661.44 676.86 715.95 750.53 759.14 766.02 808.43 818.17 842.44 852.38 887.01 925.92 970.47 1000.25 1001.83 1023.87 1037.07 1043.79 1056.92 1088.21 1100.85 1177.51 1191.11 1212.05 1217.78 1269.69 1330.42 1337.39 1347.15 1368.05 1412.19 1439.02 1455.95 1477.54 1521.01 1540.16 1561.40 1581.12 1609.43 1617.97 1637.43 1643.87 1694.71 1706.86 1712.07 1721.70 1777.73 1815.50 1835.70 1838.71 1849.57 1909.17 1928.75 1966.02 1992.33 1994.62 1998.61 2010.43 2048.92 2062.67 2064.62 2075.36 2090.44 2102.26 2132.19 2153.52 2160.76 2239.78 2252.89 2257.42 2262.39 2280.56 2333.39 2351.19 2359.99 2372.60 2388.20 2426.89 2464.81 2481.57 2492.82 2543.87 2574.47 2618.64 2663.51 4630.57 4645.74 4665.71 4686.14 4754.66 4762.02 4794.10 4802.12 4876.15 4882.50 4895.24 4910.85 4912.45 4915.51 4916.35 5498.61 5538.64 5556.82 0.376596 0.400946 0.401890 0.316407 -2122.937394 -2122.913044 -2122.912100 -2122.997584 2.867147D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE C[C@@H]1C(=c2cc(ccc2=[NH+]1)Cl)CCNC(=S)Nc3ccc(cc3)OC(F)(F)F C63664055 RHF 6-31G(d) (6D,10F) C1 428.081122 |X|Y|Z| 22.306102 41.531097 154.599837 52.320117 20 6 7 17 3 |36.858105| |12.423554|36.858105| |8.830182|17.510617|0.500000| |7.389086|12.651219|0.250979|36.858105| |5.434780|8.176334|0.176367|14.031205|36.858105| |3.916811|5.068075|0.121275|7.437069|13.207038|36.858105| |3.305652|4.099903|0.100490|5.147193|7.983848|14.232051|36.858105| |3.344810|4.138683|0.101260|4.642597|6.874681|7.836142|13.130104|36.858105| |4.026792|5.174288|0.123228|5.283303|7.656771|6.607209|7.731406|14.108047|36.858105| |5.548384|8.329619|0.178451|8.417973|13.227974|7.641252|6.830509|8.060637|13.400056|36.858105| |7.674422|13.076829|0.254238|8.273958|8.465394|5.299089|4.668996|5.260918|7.715300|14.556196|53.358707| |6.726292|8.761710|0.204848|5.824389|5.928401|4.237161|3.958950|4.645974|6.813710|9.295000|25.994782|0.500000| |2.572407|3.013650|0.076573|3.637438|4.752547|7.103640|11.029899|7.010754|4.764116|4.221792|4.465204|0.081163|448.794386| |5.829470|7.217125|0.181170|12.708122|7.408840|5.844889|4.162907|3.591513|3.799846|5.102893|6.910371|0.113043|26.177856|36.858105| |5.311603|5.386710|0.129811|7.508369|5.592258|4.916209|3.703173|3.199171|3.310235|4.181974|5.629349|0.096329|24.474345|12.314702|36.858105| |4.055822|4.011087|0.103959|5.008276|4.031208|3.776994|3.006399|2.619345|2.667321|3.209710|4.363489|0.077638|21.073663|7.703655|13.198498|53.358707| |3.874233|3.649541|0.098044|4.153021|3.339881|3.063276|2.529447|2.276419|2.355477|2.807235|3.952304|0.072071|17.895259|5.827056|7.689088|19.175204|36.858105| |4.715861|4.090811|0.112314|4.204954|3.273924|2.852725|2.392676|2.229486|2.380792|2.879775|4.269614|0.079099|16.579184|5.382187|6.164227|9.726756|11.319012|388.023441| |3.048849|2.917390|0.079553|3.270102|2.766855|2.627543|2.226053|2.004953|2.045580|2.369366|3.294922|0.061060|16.243695|4.303659|5.242765|11.477941|14.228864|50.833832|53.358707| |2.688433|2.538278|0.070419|2.727385|2.342470|2.215945|1.921023|1.762549|1.808478|2.067950|2.911498|0.054934|14.133264|3.388794|3.863850|7.136391|7.712662|43.465062|18.105313|36.858105| |2.463271|2.377994|0.067502|2.530499|2.187773|2.073841|1.810739|1.668569|1.712120|1.947078|2.746435|0.052105|13.386471|3.103675|3.310670|5.780804|5.665761|35.578946|10.656683|13.769219|36.858105| |2.171050|2.081779|0.059303|2.168193|1.904210|1.807851|1.604299|1.495776|1.537351|1.727750|2.446373|0.047003|11.944836|2.561089|2.698545|4.457950|4.119081|28.174565|7.004083|7.952189|13.767391|36.858105| |2.075660|1.953645|0.055027|2.014289|1.782575|1.692290|1.513566|1.420138|1.461470|1.633083|2.316451|0.044792|11.296432|2.334855|2.514239|4.083063|3.733414|26.190363|6.211463|6.944824|7.998643|13.799336|36.858105| |2.202326|2.037024|0.056504|2.106204|1.860770|1.764449|1.574316|1.475181|1.518495|1.700514|2.410323|0.046507|11.720760|2.444451|2.726122|4.471935|4.156735|28.809800|7.000535|7.954523|6.863055|7.901239|13.793340|36.858105| |2.508340|2.311562|0.063453|2.433192|2.122424|2.008980|1.767881|1.640007|1.686020|1.908126|2.695320|0.051424|13.073215|2.902283|3.360885|5.809506|5.761439|36.854688|10.638552|13.764005|7.927121|6.860308|7.996526|13.773671|36.858105| |1.846584|1.741207|0.049202|1.774977|1.589178|1.512058|1.367540|1.293334|1.331518|1.474189|2.093022|0.040822|10.260698|2.012773|2.135711|3.359041|2.952204|21.231112|4.667752|4.620203|5.232465|8.000200|13.794518|7.998424|5.231994|73.516695| |1.655979|1.576413|0.044394|1.617704|1.466409|1.410612|1.284362|1.212821|1.240245|1.361228|1.916474|0.037413|9.737652|1.823203|1.933705|3.025890|2.582368|18.036952|4.095218|3.858218|4.293877|5.970526|8.138518|5.967880|4.293569|25.297024|36.858105| |1.626125|1.542260|0.043021|1.591497|1.450366|1.403070|1.279956|1.205988|1.228541|1.344069|1.882783|0.036715|9.749483|1.791300|1.931362|3.030386|2.561645|17.540609|4.097481|3.797298|3.939723|4.982241|6.857665|6.173055|4.454170|15.385529|14.466908|97.533100| |1.531121|1.457266|0.041137|1.481829|1.350876|1.298139|1.190147|1.131310|1.158978|1.265429|1.785542|0.035071|9.035667|1.647053|1.730321|2.655017|2.231999|15.904235|3.433618|3.104580|3.409585|4.465002|5.547391|4.464582|3.409750|15.840826|14.624369|20.128871|97.533100| |1.614988|1.559099|0.044070|1.614477|1.468120|1.421869|1.293890|1.215762|1.237241|1.355761|1.897773|0.036929|9.860902|1.830094|1.922511|3.026149|2.553520|17.411654|4.097156|3.796011|4.453184|6.175817|6.855477|4.977980|3.937769|15.385769|14.464257|20.210811|20.129314|97.533100| |17.587461|8.787693|0.172979|6.700173|5.418284|4.018644|3.431847|3.478155|4.146731|5.541736|9.482518|0.171217|21.440231|5.331613|5.407698|5.479272|3.740525|30.791794|4.043851|2.599190|2.341594|2.069461|2.003229|2.154772|2.466258|3.171630|1.610610|3.595084|3.349158|3.524167|0.500000| 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