Version2.4 2021-05-20T07:57:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1([C@H]2[C@H]3C[C@@H]([C@@H]2SC4=NC(=O)S[C@@H]41)[C@@H]5[C@@H]3C(=O)N(C5=O)CCCC(=O)[O-])C C39145819 RHF 6-31G(d) (6D,7F) CC1([C@H]2[C@H]3C[C@@H]([C@@H]2SC4=NC(=O)S[C@@H]41)[C@@H]5[C@@H]3C(=O)N(C5=O)CCCC(=O)[O-])C C01[X(C19H21N2O5S2)] 141 C1 470 [O-]C(=O)CCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C[C@H]2[C@H]2[C@H]1C(C)(C)[C@@H]1C(=NC(=O)S1)S2 [O-]C(=O)CCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C[C@H]2[C@H]2[C@H]1C(C)(C)[C@@H]1C(=NC(=O)S1)S2 CC1(C)[C@H]2SC(=O)N=C2S[C@H]3[C@@H]4C[C@@H]([C@@H]5[C@@H]4C(=O)N(CCCC([O-])=O)C5=O)[C@H]13 InChIKey=JPLBKOWQCCDWIV-KDFLUZALSA-M InChI=1S/C19H22N2O5S2/c1-19(2)12-7-6-8(13(12)27-15-14(19)28-18(26)20-15)11-10(7)16(24)21(17(11)25)5-3-4-9(22)23/h7-8,10-14H,3-6H2,1-2H3,(H,22,23)/p-1/t7-,8+,10+,11+,12-,13-,14-/m0/s1 InChI=1/C19H22N2O5S2/c1-19(2)12-7-6-8(13(12)27-15-14(19)28-18(26)20-15)11-10(7)16(24)21(17(11)25)5-3-4-9(22)23/h7-8,10-14H,3-6H2,1-2H3,(H,22,23)/p-1/t7-,8+,10+,11+,12-,13-,14-/m0/s1/fC19H21N2O5S2/q-1 CC1([C@H]2[C@H]3C[C@@H]([C@@H]2SC4=NC(=O)S[C@@H]41)[C@@H]5[C@@H]3C(=O)N(C5=O)CCCC(=O)[O-])C C01[X(C19H21N2O5S2)] 141 C01 470 [O-]C(=O)CCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C[C@H]2[C@H]2[C@H]1C(C)(C)[C@@H]1C(=NC(=O)S1)S2 [O][C]([O])CCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C[C@H]2[C@H]2[C@H]1C(C)(C)[C@@H]1C(=NC(=O)S1)S2 CC1(C)[C@H]2SC(=O)N=C2S[C@H]3[C@@H]4C[C@@H]([C@@H]5[C@@H]4C(=O)N(CCC[C]([O])[O])C5=O)[C@H]13 InChIKey=PXUQYJNAPLCVLL-KDFLUZALSA-N InChI=1S/C19H21N2O5S2/c1-19(2)12-7-6-8(13(12)27-15-14(19)28-18(26)20-15)11-10(7)16(24)21(17(11)25)5-3-4-9(22)23/h7-8,10-14H,3-6H2,1-2H3/t7-,8+,10+,11+,12-,13-,14-/m0/s1 InChI=1/C19H21N2O5S2/c1-19(2)12-7-6-8(13(12)27-15-14(19)28-18(26)20-15)11-10(7)16(24)21(17(11)25)5-3-4-9(22)23/h7-8,10-14H,3-6H2,1-2H3/t7-,8+,10+,11+,12-,13-,14-/m0/s1 3011.6111496326 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451.7812 457.0130 473.7248 501.8624 519.4180 539.5654 557.9564 580.0465 590.5623 608.4405 635.7483 656.1987 689.7674 713.8671 736.3052 746.6337 759.2832 782.2057 783.4112 805.1291 843.6672 850.6189 863.5277 879.9829 894.9681 923.6051 942.4557 955.6031 957.3493 978.3867 986.9512 1007.4904 1009.6725 1030.6846 1050.8214 1059.7765 1078.6158 1109.1355 1115.8303 1118.2455 1134.4704 1135.7651 1145.2891 1157.0550 1172.3268 1201.9445 1209.3207 1231.3952 1237.0702 1251.0236 1256.3623 1301.0047 1310.7107 1325.7460 1338.4254 1356.3347 1360.1739 1367.1923 1370.8709 1389.6430 1401.5557 1405.1545 1430.2860 1433.5983 1445.3653 1458.5099 1466.2193 1476.2759 1480.0591 1500.5180 1508.8732 1534.0432 1538.0391 1541.7433 1560.7267 1577.1685 1587.2624 1616.0933 1618.2691 1629.2960 1633.1419 1639.2236 1641.2087 1652.4761 1654.0397 1660.9680 1684.0775 1808.8512 1904.0395 2001.1405 2030.3221 2057.4423 3173.8376 3185.5698 3199.3663 3207.8702 3217.0094 3226.3383 3229.7050 3252.1588 3260.8566 3264.0425 3264.4395 3266.6383 3270.1367 3274.0608 3282.4721 3282.8434 3301.6596 3302.6119 3304.8573 3308.2649 3315.3869 10.2120 10.2992 13.7642 7.9628 10.8346 6.3891 7.6195 1.7921 4.9157 4.4958 8.0575 7.1340 9.1269 8.2006 5.3665 4.2309 2.9583 3.0785 4.8316 4.9394 1.2957 2.7661 3.8849 1.2948 3.7561 3.9920 6.1565 6.1639 5.4127 5.8972 3.5914 7.5596 6.0901 5.0677 4.3898 3.6189 5.2715 4.6687 1.9483 4.9529 6.6495 4.3406 7.3299 5.8979 5.2718 2.4569 6.6660 1.8075 4.4851 5.2065 4.3210 4.7362 4.2152 5.5249 2.9287 2.7476 3.2207 4.3863 3.4441 3.2621 2.5113 1.7584 2.8661 2.4824 2.3449 2.0545 2.4864 2.1901 2.5733 1.5086 3.8474 4.1437 3.1152 2.0443 1.7383 2.8906 1.6061 1.6212 2.3307 2.0530 2.0278 1.8886 2.0775 1.3257 1.7512 1.7334 1.4747 1.5907 1.4031 1.7565 1.1266 1.4219 1.4321 1.6826 1.9274 1.5443 1.5228 1.7900 1.6205 1.4125 5.1613 1.6398 1.2370 1.3131 1.2800 1.1371 1.2402 1.1158 1.0523 1.0809 1.1000 1.0775 1.0681 1.1289 1.1085 12.3436 11.5693 12.7441 13.1979 12.4487 1.0612 1.0828 1.1021 1.0368 1.0397 1.0836 1.0611 1.0836 1.0720 1.0601 1.0891 1.1053 1.0897 1.1004 1.0891 1.0994 1.0920 1.0999 1.1045 1.0902 1.1089 0.0023 0.0027 0.0057 0.0076 0.0267 0.0189 0.0270 0.0100 0.0283 0.0321 0.0843 0.1242 0.1717 0.1890 0.1437 0.1368 0.1111 0.1311 0.2272 0.2530 0.0741 0.1615 0.2490 0.0865 0.2809 0.3137 0.5998 0.6543 0.6509 0.7257 0.4749 1.1218 0.9681 0.8693 0.8052 0.7174 1.0832 1.0183 0.4640 1.2565 1.8640 1.3033 2.3413 1.9372 1.7907 0.8857 2.4104 0.6903 1.8809 2.2195 1.8984 2.1609 1.9892 2.7768 1.5327 1.4783 1.7392 2.4738 1.9766 1.9509 1.5084 1.1006 1.8647 1.6427 1.6073 1.4891 1.8240 1.6136 1.9513 1.1466 2.9734 3.2685 2.5225 1.7400 1.4978 2.5825 1.4481 1.4949 2.1676 2.0474 2.0525 1.9557 2.1927 1.4369 1.9088 1.9090 1.6328 1.8099 1.6240 2.0434 1.3578 1.7217 1.7628 2.1089 2.4413 1.9830 1.9654 2.3746 2.1738 1.9584 7.1936 2.2965 1.7753 1.9245 1.9001 1.7498 1.9135 1.7451 1.6537 1.7112 1.7456 1.7336 1.7217 1.8349 1.8523 23.7956 24.7120 30.0686 32.0543 31.0478 6.2985 6.4737 6.6464 6.2862 6.3396 6.6454 6.5214 6.7525 6.7162 6.6547 6.8380 6.9490 6.8657 6.9501 6.9138 6.9811 7.0136 7.0684 7.1074 7.0303 7.1817 10.2032 9.6876 0.7198 1.2176 1.8601 0.2190 2.1682 0.5271 5.5482 3.2409 5.9860 2.2306 0.7398 1.4948 1.6690 1.6043 1.8546 2.9344 3.4232 1.3048 0.4791 2.6532 0.0800 1.5585 23.3506 2.9442 2.1871 6.7712 0.7555 8.9509 1.1461 2.5340 28.0366 0.4726 2.0197 0.0465 3.8063 1.5558 7.0648 2.4371 8.5428 0.6255 14.8951 18.3968 15.1338 1.3513 51.0244 7.9606 23.3018 10.1382 6.6751 8.3736 21.6790 12.9129 8.2318 8.8413 39.2870 28.9057 8.3529 11.3332 1.8320 0.3379 1.6187 1.0142 2.8514 3.9943 7.6240 6.8960 112.0440 0.5114 9.1770 14.7614 1.7556 25.4895 7.5153 249.5024 11.1485 53.0860 44.9700 1.0454 25.6549 12.4557 16.9353 13.6987 1.1600 36.3331 11.5447 3.0985 14.5688 4.6107 2.1272 1.4833 1.2976 13.0423 162.1105 95.4845 100.7855 187.4008 199.1364 6.4024 296.0428 41.5716 12.7130 9.1690 5.7418 5.0332 10.8822 8.2712 0.1509 2.5418 13.0191 12.1276 5.6481 6.3804 5.4586 555.6970 664.4653 803.8305 749.2018 110.8124 56.7190 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19.8363 75.3523 47.4381 73.2603 35.2987 106.4578 6.9509 51.7206 6.8943 116.4629 51.5361 27.8436 33.8773 90.6438 20.3294 7.5415 59.5073 75.7719 77.6209 94.4095 113.0005 23.1097 0.7498 0.7500 0.7498 0.7102 0.7500 0.6473 0.7274 0.7214 0.2993 0.6991 0.6231 0.1463 0.2054 0.2218 0.3150 0.5003 0.6936 0.1625 0.5677 0.3167 0.6853 0.7306 0.3845 0.5725 0.5761 0.1154 0.3735 0.7118 0.5809 0.1342 0.2253 0.3352 0.4660 0.5806 0.0856 0.4043 0.2084 0.4996 0.6622 0.1049 0.4381 0.2156 0.1608 0.4587 0.6710 0.7157 0.7245 0.4472 0.1604 0.1467 0.5328 0.3590 0.7129 0.4640 0.3098 0.3170 0.2301 0.0813 0.6407 0.7361 0.7477 0.6734 0.2952 0.4250 0.3000 0.6945 0.3245 0.7262 0.6219 0.3992 0.4299 0.1871 0.6249 0.5982 0.7485 0.5271 0.7198 0.7187 0.6535 0.7489 0.7145 0.7498 0.6997 0.2999 0.7041 0.7472 0.6877 0.4734 0.6680 0.6762 0.7498 0.5914 0.3858 0.4985 0.5780 0.7497 0.7500 0.6589 0.2784 0.5613 0.7446 0.4625 0.5290 0.6906 0.7398 0.7364 0.7500 0.6515 0.7493 0.6175 0.7463 0.7244 0.7448 0.6886 0.6615 0.3151 0.7381 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4705.00 4710.64 4722.75 4723.28 4750.35 4751.72 4754.95 4759.86 4770.10 0.417280 0.440695 0.441639 0.361454 -2009.549623 -2009.526208 -2009.525264 -2009.605449 2.689418D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE CC1([C@H]2[C@H]3C[C@@H]([C@@H]2SC4=NC(=O)S[C@@H]41)[C@@H]5[C@@H]3C(=O)N(C5=O)CCCC(=O)[O-])C C39145819 RHF 6-31G(d) (6D,10F) C1 421.089191 |X|Y|Z| 39.911960 30.907332 121.136163 53.065565 17 6 7 16 13 2 2 |36.858105| |12.412995|36.858105| |7.342115|12.318210|36.858105| |5.554770|9.196156|17.658637|0.500000| |5.916601|6.935522|12.187846|0.246486|36.858105| |5.928806|6.388147|8.429292|0.192566|17.628058|0.500000| |5.503611|5.529926|7.942690|0.162428|12.307446|0.234744|36.858105| |4.520075|5.055216|7.702941|0.172830|8.253778|0.158401|12.168136|36.858105| |3.923355|4.164526|5.545724|0.130710|5.715526|0.122519|8.442839|17.622707|0.500000| |5.727108|7.391514|12.258642|0.246826|7.875971|0.155706|8.234643|12.354888|0.240091|36.858105| 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