Version2.4 2021-04-30T18:59:24Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 03-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1cnc(s1)N2CCN(CC2)CC(F)(F)F)O C61948557 RHF 6-31G(d) (6D,7F) C[C@H](c1cnc(s1)N2CCN(CC2)CC(F)(F)F)O C01[X(C11H16F3N3O1S1)] 99 C1 321 C[C@H](c1cnc(s1)N1CCN(CC1)CC(F)(F)F)O C[C@H](c1cnc(s1)N1CCN(CC1)CC(F)(F)F)O C[C@@H](O)c1sc(nc1)N2CCN(CC2)CC(F)(F)F InChIKey=UNKYZHFPMRWICE-MRVPVSSYSA-N InChI=1S/C11H16F3N3OS/c1-8(18)9-6-15-10(19-9)17-4-2-16(3-5-17)7-11(12,13)14/h6,8,18H,2-5,7H2,1H3/t8-/m1/s1 InChI=1/C11H16F3N3OS/c1-8(18)9-6-15-10(19-9)17-4-2-16(3-5-17)7-11(12,13)14/h6,8,18H,2-5,7H2,1H3/t8-/m1/s1 C[C@H](c1cnc(s1)N2CCN(CC2)CC(F)(F)F)O C01[X(C11H16F3N3O1S1)] 99 C01 321 C[C@H](c1cnc(s1)N1CCN(CC1)CC(F)(F)F)O C[C@H](C1=[CH][N]=C(S1)N1CCN(CC1)CC(F)(F)F)O C[C@@H](O)c1sc(nc1)N2CCN(CC2)CC(F)(F)F InChIKey=UNKYZHFPMRWICE-MRVPVSSYSA-N InChI=1S/C11H16F3N3OS/c1-8(18)9-6-15-10(19-9)17-4-2-16(3-5-17)7-11(12,13)14/h6,8,18H,2-5,7H2,1H3/t8-/m1/s1 InChI=1/C11H16F3N3OS/c1-8(18)9-6-15-10(19-9)17-4-2-16(3-5-17)7-11(12,13)14/h6,8,18H,2-5,7H2,1H3/t8-/m1/s1 1648.6937798801 -1359.8866966 1-A 9231.4312 77 244 321 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96763 -26.33826 -26.33795 -26.33683 -20.56696 -15.58756 -15.57065 -15.54132 -11.49482 -11.33711 -11.29915 -11.28345 -11.26916 -11.26305 -11.25793 -11.25480 -11.24992 -11.24751 -11.22193 -8.97879 -6.66141 -6.66049 -6.65861 -1.73509 -1.63287 -1.63232 -1.37855 -1.31362 -1.26671 -1.22199 -1.08237 -1.05971 -1.05003 -1.00994 -0.99280 -0.94455 -0.90350 -0.89310 -0.86631 -0.82454 -0.82258 -0.82037 -0.77716 -0.75311 -0.73806 -0.71076 -0.70642 -0.70366 -0.68507 -0.66733 -0.66394 -0.65420 -0.65187 -0.64092 -0.63880 -0.63487 -0.63016 -0.61885 -0.59675 -0.58628 -0.57247 -0.56567 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1.0997 1.1290 1.1161 7.3303 6.8734 1.0836 1.0735 1.0708 1.0682 1.0695 1.0425 1.0631 1.0970 1.0968 1.0962 1.0945 1.1068 1.1043 1.0929 1.0955 1.0669 0.0023 0.0025 0.0049 0.0130 0.0161 0.0250 0.0431 0.0585 0.1111 0.0967 0.1429 0.0397 0.1224 0.0792 0.0795 0.2641 0.1998 0.4429 0.3036 0.3148 0.2966 0.5374 0.6302 0.5200 0.4351 1.8379 1.5953 0.9970 1.0538 1.0026 2.2893 2.3399 1.3305 1.0662 2.5436 1.5208 3.2772 0.8105 1.6146 1.7482 1.3591 0.8556 1.4499 1.6752 1.1873 1.7945 1.4127 3.1231 1.8143 1.9644 1.9376 2.7258 2.6832 2.1934 2.0456 5.6933 1.3357 1.1765 2.0313 4.1535 2.0537 5.2211 2.4511 2.0951 1.7991 1.8507 2.0158 2.2003 1.9937 1.8390 2.2067 2.2359 2.7376 2.6217 1.6962 1.6497 1.7146 1.7575 1.7549 1.8129 1.8171 12.7826 13.0611 6.4015 6.3947 6.4005 6.3959 6.4322 6.2888 6.5854 6.8696 6.8826 6.8825 6.9657 7.0658 7.0637 7.1867 7.6761 10.6323 0.1766 2.0091 1.3716 0.7631 0.7154 2.5544 2.6056 1.3937 4.4354 1.8975 6.1782 133.6687 1.3323 0.2900 20.4897 2.1654 7.6612 4.3386 2.9219 1.2877 0.6739 0.7617 3.5238 4.3998 0.0667 10.5387 2.1770 15.5795 28.8687 4.5040 15.6038 8.8288 3.7213 37.0416 28.4866 6.1987 19.3871 0.3583 40.1321 3.4762 4.6443 11.7233 9.1183 55.4518 11.8699 18.2709 0.2472 8.7545 9.7656 9.7737 154.7922 85.0407 75.7050 105.6934 34.7101 334.8816 83.5109 8.4503 141.8237 135.5452 8.3774 152.6663 69.4687 59.6385 32.8868 6.6536 4.3411 119.3081 4.6948 10.9271 168.0426 7.3259 17.0333 0.4836 7.7548 3.5951 2.4741 3.1943 2.4491 81.5853 0.7535 498.5848 28.1847 56.7706 33.7618 8.1540 27.6855 103.7317 46.5253 18.3790 38.0217 57.4302 54.8844 29.6163 23.3495 27.6133 8.1510 6.7366 57.8565 0.5627 0.5066 0.7065 1.4855 0.0785 0.0127 0.2841 0.9667 0.6316 0.0886 2.4062 4.0161 0.2397 0.5031 0.4818 0.1709 1.4539 0.8022 0.5968 1.1004 0.4417 0.5695 2.3990 2.0114 1.1605 1.2206 0.2755 1.6504 0.9638 1.8930 2.3264 4.5497 12.8559 2.1229 7.4100 15.7193 2.0827 1.2626 3.5687 3.2846 1.9564 5.5711 1.1116 1.7886 8.5166 9.3850 0.1664 2.8352 6.4656 2.3350 4.1334 11.2410 2.7227 11.8447 9.3188 3.2142 8.1524 11.7626 7.6394 3.0110 7.0876 1.1390 25.9992 4.3474 10.9255 4.9784 4.5177 2.7560 0.3605 2.7693 5.6850 4.8515 1.1769 2.1936 11.3936 18.2979 21.1110 10.5289 4.7935 16.9818 7.9954 195.4775 60.1997 87.0134 31.7730 132.2187 63.8510 17.5941 188.8834 66.6506 56.0219 78.3527 138.1155 46.6944 72.0446 41.0852 46.7329 105.0919 152.0013 0.7450 0.7454 0.7499 0.7340 0.6962 0.3715 0.4052 0.3487 0.5502 0.4344 0.2608 0.7445 0.5000 0.5411 0.7483 0.3614 0.4157 0.5786 0.5367 0.4458 0.5822 0.7200 0.5182 0.2529 0.7424 0.4709 0.7497 0.6027 0.7496 0.1388 0.5595 0.2783 0.1523 0.6374 0.2905 0.1229 0.2402 0.7497 0.2543 0.7408 0.6925 0.7352 0.6954 0.6966 0.7397 0.6512 0.7467 0.4966 0.2642 0.1629 0.7327 0.3887 0.7291 0.7456 0.5000 0.6978 0.6155 0.7390 0.7397 0.6094 0.6771 0.4679 0.4893 0.7477 0.7470 0.5183 0.4594 0.7470 0.5813 0.5751 0.6631 0.7337 0.6672 0.0494 0.7382 0.7470 0.7304 0.6554 0.6599 0.4410 0.7494 0.3163 0.2743 0.3773 0.2231 0.1893 0.2095 0.5334 0.0889 0.0699 0.7485 0.7244 0.1915 0.3288 0.7473 0.7456 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4574.77 4582.62 4586.68 4596.81 4603.74 4665.29 4690.55 4695.57 4696.70 4728.79 4736.04 4740.79 4806.63 4961.72 5917.26 0.300334 0.317833 0.318777 0.252297 -1359.586362 -1359.568863 -1359.567919 -1359.634400 2.229784D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@H](c1cnc(s1)N2CCN(CC2)CC(F)(F)F)O C61948557 RHF 6-31G(d) (6D,10F) C1 295.096619 |X|Y|Z| 25.581539 18.806597 90.682512 35.203578 11 6 7 16 7 3 1 |36.858105| |12.468084|36.858105| |8.891277|17.485414|0.500000| |7.546403|12.662715|0.249632|36.858105| |5.292628|7.425704|0.162671|14.270757|36.858105| |4.068639|5.048837|0.122042|8.217675|13.799244|53.358707| |4.068284|4.837042|0.122201|7.761107|8.679121|20.292759|36.858105| |5.583626|6.674490|0.173901|10.871555|7.563321|10.120431|10.835791|388.023441| |3.232329|3.621433|0.094759|5.011497|5.421837|11.076919|13.904366|49.511135|53.358707| |2.706840|3.030887|0.079349|3.982980|4.619268|9.416140|7.934211|33.417369|17.774755|36.858105| 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|2.516166|2.594216|0.069631|3.149646|3.149783|5.200731|4.863271|29.681361|9.457886|5.798194|7.054265|12.236556|17.493107|8.904028|6.542694|6.158139|16.618899|9.886308|12.350306|4.048053|0.061495|0.075712|0.070010|0.075591|0.132344|0.131079|0.143449|0.208040|0.301424|0.500000| |3.252514|3.491058|0.096342|4.433648|4.108187|6.648171|7.252655|51.845485|12.444041|5.659440|5.003542|7.736074|8.955938|17.612080|4.181911|3.620260|8.823732|6.649804|7.522963|5.137007|0.077545|0.100567|0.086411|0.092998|0.140725|0.127857|0.109582|0.131011|0.213706|0.221163|0.500000| |2.776963|3.123772|0.087529|3.945826|3.926605|6.640785|6.645466|39.209774|12.323529|6.856767|5.739926|9.497777|8.867616|17.489797|4.832791|3.747537|8.434253|6.968972|7.631021|4.818778|0.067733|0.082018|0.073836|0.091301|0.198609|0.141009|0.128896|0.132221|0.219106|0.174296|0.300896|0.500000| 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1648.693899 -1359.886712 2.001069 4037FFFFFFFFFFF0 42EA020428A4CE82 42759DEF82328A65 40E44D7FFFFFFFFF 4008000000000000 41D142D5CE800000