Version2.4 2021-04-30T10:43:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(ccc1C(=O)[O-])N(C)[C@@H](C)c2cccs2 C50576705 RHF 6-31G(d) (6D,7F) Cc1cc(ccc1C(=O)[O-])N(C)[C@@H](C)c2cccs2 C01[X(C15H16N1O2S1)] 99 C1 321 CN([C@H](c1cccs1)C)c1ccc(c(c1)C)C(=O)[O-] CN([C@H](c1cccs1)C)c1ccc(c(c1)C)C(=O)[O-] C[C@H](N(C)c1ccc(C([O-])=O)c(C)c1)c2sccc2 InChIKey=VQQMJHNEWMXELN-NSHDSACASA-M InChI=1S/C15H17NO2S/c1-10-9-12(6-7-13(10)15(17)18)16(3)11(2)14-5-4-8-19-14/h4-9,11H,1-3H3,(H,17,18)/p-1/t11-/m0/s1 InChI=1/C15H17NO2S/c1-10-9-12(6-7-13(10)15(17)18)16(3)11(2)14-5-4-8-19-14/h4-9,11H,1-3H3,(H,17,18)/p-1/t11-/m0/s1/fC15H16NO2S/q-1 Cc1cc(ccc1C(=O)[O-])N(C)[C@@H](C)c2cccs2 C01[X(C15H16N1O2S1)] 99 C01 321 CN([C@H](c1cccs1)C)c1ccc(c(c1)C)C(=O)[O-] C[C@H](N([C]1[CH][CH][C]([C]([CH]1)C)[C]([O])=O)C)[C]1=[CH][CH]=CS1 C[C]1[CH][C]([CH][CH][C]1C([O])=O)N(C)[C@@H](C)c2sccc2 InChIKey=NOSNFRCFNXUUIF-NSHDSACASA-N InChI=1S/C15H16NO2S/c1-10-9-12(6-7-13(10)15(17)18)16(3)11(2)14-5-4-8-19-14/h4-9,11H,1-3H3/t11-/m0/s1 InChI=1/C15H16NO2S/c1-10-9-12(6-7-13(10)15(17)18)16(3)11(2)14-5-4-8-19-14/h4-9,11H,1-3H3/t11-/m0/s1 1488.1673283130 -1179.0333684 1-A 7625.5864 73 248 321 |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| -91.88989 -20.29169 -20.29043 -15.46604 -11.18991 -11.18847 -11.18581 -11.16593 -11.15891 -11.15595 -11.14422 -11.13911 -11.13774 -11.10679 -11.09756 -11.09479 -11.08627 -11.07867 -11.07233 -8.89975 -6.58225 -6.58130 -6.57972 -1.18232 -1.15585 -1.09712 -1.07747 -1.01514 -0.96414 -0.91006 -0.90672 -0.89406 -0.87703 -0.83463 -0.79597 -0.75951 -0.69014 -0.68202 -0.66234 -0.64328 -0.61356 -0.58678 -0.57253 -0.53803 -0.53204 -0.51124 -0.49458 -0.48262 -0.47815 -0.47113 -0.46794 -0.45548 -0.44546 -0.43570 -0.43342 -0.43043 -0.41976 -0.41200 -0.40598 -0.39242 -0.38667 -0.37909 -0.37458 -0.35366 -0.34354 -0.27574 -0.26774 -0.24865 -0.20645 -0.20039 -0.19762 -0.18997 -0.17348 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.20647 0.26227 0.27406 0.27864 0.30077 0.31467 0.32235 0.33673 0.35758 0.37002 0.37930 0.38276 0.39400 0.40050 0.40912 0.41451 0.41750 0.43837 0.43853 0.44953 0.45708 0.46675 0.46967 0.48655 0.49961 0.51408 0.52160 0.54531 0.56320 0.57514 0.58262 0.58628 0.59673 0.61903 0.64141 0.66046 0.66399 0.66866 0.69290 0.71136 0.72762 0.73165 0.76463 0.76630 0.77866 0.79511 0.83312 0.84692 0.86189 0.87664 0.87865 0.88154 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5.3720 5.4919 12.0612 1.0552 1.0562 1.0372 1.0800 1.0895 1.0982 1.0809 1.1024 1.1034 1.1019 1.0910 1.0893 1.0898 1.0949 1.0920 1.0993 0.0023 0.0028 0.0031 0.0072 0.0147 0.0489 0.0708 0.0875 0.0248 0.0606 0.1013 0.0780 0.0995 0.1034 0.1120 0.1273 0.1397 0.3457 0.4678 0.5609 0.5591 0.4926 0.7863 0.7346 0.8565 0.7568 1.1131 1.1657 1.0488 1.9543 1.2703 1.5358 1.2484 0.4528 1.6160 3.3480 2.0123 2.0786 1.8702 0.7984 0.7259 0.9156 1.9372 0.8518 1.5581 1.2413 0.9974 1.3814 1.5626 1.2241 1.7750 2.0353 1.0316 1.5213 2.7822 1.7992 1.6319 2.1815 2.2398 3.3191 1.7693 1.9532 2.4102 1.9474 3.0158 5.9293 1.9502 2.9753 2.3748 1.7737 1.7899 1.8867 1.6308 1.7988 3.2349 1.8154 2.1711 3.8717 1.7465 13.5373 9.8133 10.5000 25.9367 6.2406 6.3031 6.3017 6.7293 6.8036 6.9388 6.8915 7.0478 7.0719 7.1445 7.1769 7.2394 7.3384 7.4800 7.5116 7.6258 0.2110 0.2882 1.8624 2.1682 2.1143 3.1756 3.2213 1.7305 0.3905 1.4329 2.4946 2.1184 3.0799 0.1074 0.4367 2.6194 0.1759 10.7829 1.7908 1.0875 5.0088 1.7118 5.2612 18.1896 1.7148 0.2835 1.1950 4.3647 3.0281 5.5162 13.1264 3.0004 9.6958 62.5699 5.9310 105.5502 37.2243 20.5461 8.2318 3.1861 8.1392 16.4432 37.5931 1.1092 26.6423 11.4835 0.7358 3.5381 10.0833 3.0965 0.6483 26.3723 1.2252 11.5515 0.5411 16.2067 9.8946 63.7136 4.2517 33.8638 36.3332 17.5265 22.9092 50.9508 138.8097 375.4353 29.4602 55.3385 8.7774 4.5682 4.5643 27.6696 0.9181 3.8794 8.9084 7.3675 1.8604 55.1630 2.0037 10.8988 1.0904 79.1131 585.8072 52.4737 88.1522 29.5650 59.3409 3.6825 44.2980 23.3888 20.1471 49.6015 15.8624 35.4853 34.2628 20.3202 14.6481 4.5021 11.5516 3.1526 1.9653 1.2572 3.6315 1.1418 1.4899 1.5243 0.9038 1.3339 1.5847 2.7198 0.8844 0.8424 2.6572 0.9352 1.6004 1.0248 1.3029 3.3079 1.0229 1.3105 0.5136 1.4467 3.6603 2.6167 1.3426 7.7175 2.0764 0.3470 11.4491 3.6170 9.2845 2.9524 3.2239 11.2687 7.4899 2.4253 3.2422 7.8670 2.3691 1.9198 0.1403 2.4271 2.7548 4.0837 2.9612 1.2445 2.2476 8.8737 1.0321 17.2161 4.2586 13.9939 16.6673 2.0042 5.1936 2.5225 0.8282 5.4878 2.4146 8.3440 4.0823 5.7684 7.1678 5.9616 13.6905 23.2229 3.1289 4.6727 14.7267 12.9812 7.6747 17.0667 23.3215 66.5380 13.7258 44.1337 0.8691 11.6975 11.4806 7.2233 90.1436 0.6114 44.5908 87.6239 110.7452 97.5499 70.0387 37.4468 115.5426 75.2737 59.9863 82.3365 80.7114 51.0233 127.8513 95.8320 86.7703 191.0236 0.7444 0.7369 0.7436 0.7499 0.7312 0.6664 0.6124 0.6707 0.7482 0.7063 0.4563 0.5167 0.6329 0.3324 0.5473 0.7495 0.5723 0.2638 0.6413 0.7495 0.7500 0.5422 0.5075 0.1827 0.2244 0.7475 0.4613 0.5788 0.7237 0.1588 0.6193 0.0710 0.2696 0.7284 0.2804 0.2274 0.7360 0.7438 0.0897 0.7487 0.7079 0.2644 0.7234 0.7427 0.7271 0.3368 0.6988 0.5600 0.6505 0.6618 0.1320 0.4514 0.4825 0.3764 0.1465 0.4329 0.6402 0.7351 0.2448 0.1658 0.5326 0.1155 0.2733 0.3664 0.6539 0.2470 0.3991 0.6626 0.7489 0.4688 0.6988 0.6954 0.7500 0.5541 0.2701 0.3324 0.4807 0.7493 0.7141 0.3262 0.4551 0.5229 0.4460 0.1189 0.1007 0.0262 0.2496 0.4374 0.4821 0.2302 0.6291 0.7135 0.7500 0.3273 0.2641 0.5712 0.2400 0.2248 0.2190 0.8535 0.8485 0.8530 0.8571 0.8447 0.7998 0.7596 0.8029 0.8559 0.8279 0.6266 0.6814 0.7752 0.4989 0.7074 0.8568 0.7280 0.4174 0.7815 0.8568 0.8571 0.7031 0.6733 0.3090 0.3666 0.8555 0.6314 0.7332 0.8397 0.2741 0.7649 0.1325 0.4247 0.8429 0.4380 0.3705 0.8479 0.8531 0.1646 0.8563 0.8289 0.4182 0.8395 0.8524 0.8420 0.5039 0.8227 0.7180 0.7882 0.7965 0.2333 0.6220 0.6510 0.5470 0.2555 0.6042 0.7807 0.8474 0.3934 0.2845 0.6950 0.2071 0.4292 0.5363 0.7908 0.3961 0.5706 0.7970 0.8564 0.6384 0.8227 0.8204 0.8571 0.7131 0.4254 0.4989 0.6493 0.8567 0.8332 0.4919 0.6255 0.6867 0.6168 0.2126 0.1830 0.0511 0.3995 0.6086 0.6506 0.3743 0.7723 0.8328 0.8571 0.4931 0.4178 0.7271 0.3871 0.3671 0.3593 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 6 6 6 6 6 6 6 6 8 8 7 6 6 1 6 6 6 6 6 16 1 1 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 12.00000 15.99491 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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 1897.5536 12197.0453 13097.9098 0.99998 0.00409 -0.00499 -0.00410 0.99999 -0.00105 0.00499 0.00107 0.99999 1 0.04565 0.00710 0.00661 0.95109 0.14797 0.13779 31.81 44.63 48.94 63.29 96.70 169.05 226.73 263.73 277.34 289.66 337.32 386.99 392.15 414.03 437.55 462.27 469.85 523.01 568.60 615.64 687.86 727.01 758.29 786.48 836.84 884.88 899.96 921.06 961.32 1036.04 1102.13 1128.30 1149.00 1152.64 1168.33 1266.92 1277.69 1316.85 1347.52 1376.30 1379.28 1408.07 1469.93 1493.45 1551.98 1593.05 1610.17 1622.51 1647.95 1682.19 1708.45 1716.92 1738.19 1774.70 1796.90 1814.32 1822.22 1835.86 1887.83 1954.88 1996.82 2012.73 2048.71 2135.17 2176.36 2180.89 2211.22 2233.37 2246.76 2255.59 2315.02 2333.92 2334.64 2356.68 2365.36 2369.13 2380.82 2395.78 2412.85 2521.33 2533.41 2591.81 2748.72 4558.49 4578.92 4620.30 4678.81 4683.99 4711.60 4733.01 4739.30 4745.29 4772.98 4807.57 4832.12 4864.05 4899.38 4916.03 4936.99 0.300292 0.317323 0.318267 0.252949 -1178.733076 -1178.716045 -1178.715101 -1178.780419 2.190776D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1cc(ccc1C(=O)[O-])N(C)[C@@H](C)c2cccs2 C50576705 RHF 6-31G(d) (6D,10F) C1 274.090176 |X|Y|Z| 30.065508 19.793376 79.557251 36.176182 13 6 7 16 11 1 1 |36.858105| |12.578499|36.858105| |7.652497|13.631334|36.858105| |5.023089|7.806904|13.736612|36.858105| |4.426349|6.823597|8.001001|13.720072|36.858105| |4.995295|7.967612|6.978834|7.950331|13.793271|36.858105| |7.422025|13.608879|7.897475|6.747080|7.826370|13.676730|36.858105| |6.104708|7.275225|4.912609|4.355268|4.984470|7.560807|12.260340|36.858105| |4.392209|5.211315|4.001423|3.838222|4.654989|7.023421|8.102324|15.471522|73.516695| |6.933488|6.577898|4.443169|3.743751|3.971079|5.287038|8.036433|15.463041|15.221553|73.516695| |3.837834|5.059474|7.688747|13.287578|7.836671|5.150147|4.475233|3.281077|5.332547|5.203662|53.358707| |3.688071|4.452449|6.554804|7.780654|5.199735|3.968524|3.744854|2.877164|4.624449|4.744170|17.915532|36.858105| |3.262240|4.095087|5.521191|7.819787|6.147332|4.371004|3.784469|2.917163|4.854881|4.649623|17.752166|7.754632|36.858105| |3.242684|4.170515|5.296280|7.704465|7.187394|4.985755|4.082826|3.139046|5.322514|4.885756|12.727691|5.709846|17.603976|0.500000| |3.295542|3.906309|5.119907|5.926354|4.654034|3.712978|3.465331|2.747959|4.502237|4.511741|10.285989|6.300695|12.415078|0.249825|36.858105| |2.622989|3.146034|3.958232|5.152571|4.540027|3.437103|2.988774|2.421115|4.121416|3.900015|10.598082|6.266799|12.559240|0.252137|7.519683|36.858105| |2.283548|2.637972|3.199459|3.850970|3.467211|2.795748|2.504334|2.094915|3.582507|3.429199|7.052867|4.759738|7.344257|0.168190|6.364645|14.123955|36.858105| |1.992972|2.273678|2.679218|3.173269|2.969408|2.452932|2.195134|1.875645|3.247331|3.077640|5.523050|3.858270|4.998617|0.124236|4.312301|8.172818|13.250313|36.858105| |2.004455|2.313578|2.715664|3.286609|3.153657|2.577254|2.265450|1.932247|3.370442|3.143816|5.705198|3.918922|4.804606|0.122717|3.838773|7.657910|8.241029|14.181304|36.858105| |2.390928|2.866918|3.470842|4.524042|4.345959|3.322361|2.818563|2.323205|4.032843|3.712328|8.423032|5.237154|6.758580|0.170958|4.578393|10.951779|7.476983|7.465959|11.032115|388.023441| |17.628934|8.838101|5.918111|4.284675|3.947445|4.555505|6.615597|6.197706|7.943876|13.545298|4.591658|3.189854|3.009493|0.084578|3.115008|2.438416|2.155264|1.883423|1.879093|15.692689|0.500000| |17.626704|8.842861|5.928796|4.292295|3.953777|4.552004|6.592800|6.153531|7.881008|13.504092|4.599666|3.302407|2.862649|0.079142|2.829636|2.374812|2.080217|1.847813|1.876717|15.826307|0.306813|0.500000| |17.501289|8.875880|7.499690|4.851148|4.015772|4.199980|5.530518|4.549124|6.281759|8.855615|5.339140|3.981927|3.325117|0.088901|3.462517|2.680033|2.353066|2.041041|2.033506|17.096639|0.299124|0.299192|0.500000| |7.236524|8.953087|17.713913|8.934926|5.672772|5.006538|5.641395|4.017891|5.920497|6.842208|9.577239|7.268610|5.227774|0.130514|5.269984|3.856659|3.203710|2.667862|2.658155|23.478443|0.155731|0.155994|0.238625|0.500000| |3.540624|4.924291|5.668997|8.915366|17.685477|8.899706|5.594132|4.088456|7.195639|5.916447|9.845462|4.802293|6.259905|0.216167|4.438208|4.992994|3.730009|3.252655|3.557368|36.458180|0.089844|0.090115|0.091297|0.124418|0.500000| |4.082717|5.689968|5.010607|5.647047|8.912886|17.762581|9.050079|7.260532|14.705247|8.816533|5.678752|3.317471|3.733654|0.119834|3.198811|3.089737|2.565789|2.300140|2.435046|21.886867|0.107540|0.107462|0.096480|0.108498|0.213700|0.500000| |3.846339|4.605281|6.549785|7.229789|5.076577|4.011601|3.853808|2.970619|4.744459|4.921710|12.532284|17.603210|5.659145|0.128996|4.713372|4.858829|3.847613|3.315589|3.478542|32.654470|0.089941|0.098532|0.114994|0.198850|0.128181|0.093179|0.500000| |3.049694|3.563226|4.796194|5.682071|4.305960|3.362043|3.129360|2.496745|4.096293|4.132607|12.487852|17.577495|7.156596|0.145116|5.802814|7.147882|5.574119|4.576390|4.647050|43.075546|0.075118|0.077355|0.090714|0.143773|0.117438|0.080914|0.301631|0.500000| |3.915727|4.495575|6.600780|6.641821|4.510019|3.650723|3.618301|2.817958|4.462753|4.753370|12.102393|17.483051|6.691732|0.140634|6.730302|5.277318|4.361339|3.493331|3.399342|29.870553|0.094381|0.095233|0.123121|0.235853|0.112727|0.084921|0.301302|0.301453|0.500000| |3.106813|3.533906|4.603367|5.025566|3.918048|3.210611|3.075124|2.487156|4.059687|4.161233|8.967019|6.669830|8.705002|0.174023|17.562847|6.818124|6.372172|4.365805|3.792184|30.679181|0.080908|0.074975|0.093314|0.140664|0.103909|0.077552|0.135407|0.180767|0.217121|0.500000| |2.889603|3.352481|4.103536|4.670860|4.021897|3.328930|3.087943|2.531505|4.222830|4.161347|7.538819|4.698104|8.776264|0.219380|17.551703|6.760276|6.518817|4.399744|3.768631|30.051540|0.077798|0.069793|0.083084|0.114713|0.110160|0.082223|0.104026|0.126429|0.135971|0.301259|0.500000| |3.908980|4.661554|6.182605|6.534532|4.970968|4.102714|3.979880|3.095920|4.958532|5.109171|9.574179|5.869349|8.861544|0.214147|17.582484|5.507319|4.689980|3.478600|3.208664|27.347244|0.103427|0.090071|0.114615|0.177905|0.123754|0.095839|0.128379|0.139166|0.184105|0.300621|0.301674|0.500000| |2.261192|2.567396|3.088781|3.576849|3.185265|2.634074|2.410830|2.033149|3.457456|3.361125|6.270180|4.349007|6.519821|0.151705|6.944951|8.912076|17.752311|8.607721|5.741579|37.747464|0.059900|0.056813|0.065264|0.087432|0.092456|0.067048|0.097733|0.136223|0.117853|0.202957|0.217516|0.138859|0.500000| |1.811881|2.032316|2.354112|2.710640|2.552039|2.163070|1.963086|1.703804|2.956153|2.818713|4.542291|3.250675|3.995837|0.101479|3.683372|5.704639|8.577791|17.730279|8.909325|37.709389|0.047907|0.046867|0.051659|0.065625|0.076609|0.056797|0.079147|0.105182|0.084196|0.105455|0.106836|0.084642|0.202222|0.500000| |1.835104|2.096405|2.412891|2.864394|2.800815|2.344022|2.070805|1.794078|3.152078|2.928262|4.767674|3.338616|3.826472|0.100365|3.160231|5.392041|5.686412|8.775965|17.778171|55.266313|0.047887|0.048230|0.051534|0.065539|0.087603|0.062370|0.085306|0.107906|0.081323|0.087136|0.086478|0.075699|0.122685|0.203613|0.500000| 1178.059578 -5768.645187 2055.560976 -132.176182 -2667.200814 1488.167435 -1179.033378 2.000827 4038000000000000 42CA55A236317FFD 42573F3C36E6D762 4105C4FFFFFFFFFF 37B16C2614EA0800 421A57AE99C7FFFE