Version2.4 2021-04-30T10:37:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1C(=O)N[C@@]2(CCSC2)C(=O)[O-])Cl)O C43503707 RHF 6-31G(d) (6D,7F) c1cc(c(cc1C(=O)N[C@@]2(CCSC2)C(=O)[O-])Cl)O C01[X(C12H11Cl1N1O4S1)] 84 C1 315 [O-]C(=O)[C@@]1(CSCC1)NC(=O)c1ccc(c(c1)Cl)O [O-]C(=O)[C@@]1(CSCC1)NC(=O)c1ccc(c(c1)Cl)O Oc1ccc(cc1Cl)C(=O)N[C@@]2(CCSC2)C([O-])=O InChIKey=CRQPFSXGOVOSRF-GFCCVEGCSA-M InChI=1S/C12H12ClNO4S/c13-8-5-7(1-2-9(8)15)10(16)14-12(11(17)18)3-4-19-6-12/h1-2,5,15H,3-4,6H2,(H,14,16)(H,17,18)/p-1/t12-/m1/s1 InChI=1/C12H12ClNO4S/c13-8-5-7(1-2-9(8)15)10(16)14-12(11(17)18)3-4-19-6-12/h1-2,5,15H,3-4,6H2,(H,14,16)(H,17,18)/p-1/t12-/m1/s1/fC12H11ClNO4S/h14H/q-1 c1cc(c(cc1C(=O)N[C@@]2(CCSC2)C(=O)[O-])Cl)O C01[X(C12H11Cl1N1O4S1)] 84 C01 315 [O-]C(=O)[C@@]1(CSCC1)NC(=O)c1ccc(c(c1)Cl)O O=[C]([O])[C@@]1(CSCC1)[NH][C](=O)[C]1[CH][CH][C]([C]([CH]1)Cl)O [O]C(=O)[C@]1(CCSC1)NC(=O)[C]2[CH][CH][C](O)[C](Cl)[CH]2 InChIKey=YUOSJMDAYPQLJJ-GFCCVEGCSA-N InChI=1S/C12H11ClNO4S/c13-8-5-7(1-2-9(8)15)10(16)14-12(11(17)18)3-4-19-6-12/h1-2,5,15H,3-4,6H2,(H,14,16)/t12-/m1/s1 InChI=1/C12H11ClNO4S/c13-8-5-7(1-2-9(8)15)10(16)14-12(11(17)18)3-4-19-6-12/h1-2,5,15H,3-4,6H2,(H,14,16)/t12-/m1/s1/f/h14H 1648.1711480873 -1671.7941338 1-A 8312.2555 78 237 315 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.76950 -91.79617 -20.53574 -20.40789 -20.33435 -20.32600 -15.45263 -11.24747 -11.24037 -11.22478 -11.17260 -11.17054 -11.16992 -11.16107 -11.15730 -11.13914 -11.12101 -11.11818 -11.09982 -10.50275 -8.80693 -7.97206 -7.96908 -7.96881 -6.48993 -6.48877 -6.48660 -1.35803 -1.27425 -1.22297 -1.12606 -1.11532 -1.10612 -1.05299 -0.98559 -0.95413 -0.92650 -0.85908 -0.84546 -0.78137 -0.77384 -0.71780 -0.68006 -0.66258 -0.64808 -0.63222 -0.60631 -0.55833 -0.54313 -0.54031 -0.53332 -0.52495 -0.51719 -0.50687 -0.49798 -0.48135 -0.47162 -0.46318 -0.44704 -0.44338 -0.43240 -0.42661 -0.40580 -0.40092 -0.39319 -0.38508 -0.38125 -0.36215 -0.35492 -0.31235 -0.30270 -0.27005 -0.26092 -0.24568 -0.24199 -0.22702 -0.22319 -0.20048 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.20313 0.20708 0.26572 0.31015 0.31111 0.35019 0.35268 0.36546 0.38119 0.39249 0.39552 0.40955 0.41666 0.43301 0.45014 0.46093 0.46826 0.48004 0.48630 0.49179 0.49419 0.51960 0.53627 0.55416 0.56731 0.59235 0.60860 0.61282 0.62870 0.64792 0.65624 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10.2212 6.6605 5.7944 5.5395 2.7128 181.3141 115.5756 2.8531 1.5967 1.0754 0.4479 0.5029 0.4258 1.0510 0.3068 1.4203 1.5786 0.9877 1.4314 0.4625 2.2907 1.5655 1.3203 2.1834 1.9612 4.0147 2.6655 5.4513 0.0264 3.7603 2.1857 0.4502 1.9495 2.2430 2.6446 16.5198 2.6838 25.0984 2.7158 11.2392 2.6838 6.0697 3.7374 6.7254 2.2033 1.1913 2.3302 6.3764 7.9893 6.0574 1.8009 0.3800 2.6816 3.2226 3.8432 2.2533 1.1778 8.0290 8.3297 8.1400 6.9755 3.5007 19.8313 9.4347 3.1261 15.4386 3.0129 9.1873 2.5146 4.3421 0.9694 19.0257 9.4558 7.2593 3.8532 3.9273 2.9056 105.2731 11.9794 0.3400 78.1175 148.7790 47.6327 77.6123 46.6618 53.7022 64.2569 118.8149 39.7278 47.4079 62.0649 0.7499 0.7476 0.7013 0.7380 0.7329 0.7386 0.7444 0.5860 0.2185 0.7500 0.2648 0.6704 0.5753 0.1274 0.5702 0.6591 0.7301 0.6718 0.7259 0.7435 0.1785 0.6005 0.3390 0.5830 0.7393 0.5541 0.7186 0.6700 0.2912 0.2313 0.0805 0.5416 0.3896 0.7022 0.1191 0.1820 0.2708 0.7493 0.6285 0.1196 0.1039 0.3731 0.7459 0.7443 0.6767 0.3061 0.7174 0.7205 0.4813 0.6465 0.5375 0.7500 0.5484 0.5761 0.4948 0.2904 0.2034 0.2089 0.1721 0.1772 0.2241 0.6657 0.5386 0.7270 0.7176 0.7008 0.7473 0.7498 0.6128 0.3307 0.4641 0.1770 0.4936 0.4074 0.1739 0.5906 0.1149 0.7463 0.5857 0.6559 0.1383 0.2407 0.1514 0.2389 0.8571 0.8556 0.8244 0.8493 0.8459 0.8497 0.8535 0.7390 0.3587 0.8571 0.4187 0.8027 0.7304 0.2259 0.7263 0.7945 0.8440 0.8037 0.8412 0.8529 0.3029 0.7504 0.5063 0.7366 0.8501 0.7131 0.8363 0.8024 0.4511 0.3756 0.1491 0.7026 0.5607 0.8251 0.2129 0.3079 0.4262 0.8567 0.7719 0.2136 0.1882 0.5434 0.8545 0.8534 0.8072 0.4687 0.8355 0.8376 0.6498 0.7853 0.6992 0.8571 0.7083 0.7311 0.6620 0.4501 0.3381 0.3456 0.2936 0.3010 0.3661 0.7993 0.7001 0.8419 0.8356 0.8241 0.8554 0.8570 0.7599 0.4970 0.6340 0.3008 0.6610 0.5789 0.2962 0.7426 0.2061 0.8547 0.7387 0.7922 0.2430 0.3880 0.2630 0.3857 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 6 6 6 6 6 6 6 8 7 6 6 6 16 6 6 8 8 17 8 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 14.00307 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 15.99491 15.99491 34.96885 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2400.2467 13330.6795 15078.0879 0.99994 -0.01029 -0.00453 0.01035 0.99987 0.01215 0.00441 -0.01220 0.99992 1 0.03609 0.00650 0.00574 0.75190 0.13538 0.11969 30.30 52.13 72.22 77.72 121.50 174.69 194.36 258.99 268.39 281.36 337.18 401.41 424.84 455.49 500.86 530.11 532.87 567.37 607.16 638.40 720.17 721.43 765.53 806.65 872.84 938.79 979.36 1040.44 1090.24 1109.83 1122.00 1148.42 1181.32 1229.83 1254.85 1284.83 1315.15 1349.98 1363.61 1384.80 1436.37 1518.85 1530.55 1537.96 1593.78 1654.92 1670.26 1742.44 1766.51 1772.85 1810.99 1826.45 1859.70 1930.99 1942.74 1962.66 2030.11 2032.73 2081.54 2111.38 2137.28 2143.57 2218.40 2252.17 2333.79 2341.04 2369.84 2394.42 2463.02 2558.87 2603.64 2724.39 2755.92 4628.71 4665.85 4718.77 4721.02 4803.15 4815.02 4871.85 4895.52 4934.95 5450.06 5899.78 0.237071 0.253380 0.254324 0.190452 -1671.557063 -1671.540754 -1671.539810 -1671.603682 2.142277D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(cc1C(=O)N[C@@]2(CCSC2)C(=O)[O-])Cl)O C43503707 RHF 6-31G(d) (6D,10F) C1 300.009733 |X|Y|Z| 16.979381 34.588111 82.628351 36.474773 13 6 7 16 11 1 1 |36.858105| |13.804715|36.858105| |7.926233|13.727548|36.858105| |6.934183|7.995208|13.730419|36.858105| |7.981519|6.893563|7.895153|13.798371|36.858105| |13.672345|7.892188|6.796704|7.937043|13.753160|36.858105| |7.397479|4.970806|4.414858|5.068259|7.705285|12.581249|36.858105| |5.249532|4.002495|3.828021|4.621207|6.939222|8.095430|15.713374|73.516695| |6.587701|4.465068|3.754849|3.972154|5.240883|7.918662|14.348675|14.989212|53.358707| |4.407718|3.342692|2.917427|3.072780|3.833921|4.978114|7.569628|11.448433|17.796152|36.858105| |3.628071|2.895711|2.630412|2.829752|3.497198|4.198838|6.008619|10.422683|10.420675|12.348970|36.858105| |2.869427|2.382847|2.197647|2.348358|2.808103|3.225276|4.278908|7.856011|6.872547|7.668050|12.500985|36.858105| |2.826006|2.351291|2.179192|2.340706|2.806832|3.200871|4.274294|8.209679|6.545954|6.923476|7.156967|10.453214|388.023441| |3.718449|2.940056|2.633508|2.799846|3.444471|4.218712|6.066579|10.628113|10.382575|12.276980|7.630773|7.132171|74.084205|36.858105| |3.987200|3.131417|2.666521|2.686181|3.166983|4.037028|5.120670|7.658237|10.757354|12.081803|7.476722|5.987149|36.931761|7.417235|36.858105| |4.595366|3.571740|2.926026|2.853812|3.297380|4.308783|5.013811|7.118732|10.323603|7.979969|5.604618|4.425535|28.009071|5.410945|15.386686|73.516695| |3.180475|2.611323|2.278627|2.301212|2.660816|3.233868|3.981375|6.363090|7.354765|8.045102|6.419034|6.345449|38.856251|6.607517|15.560601|15.196459|73.516695| |4.229352|4.761293|7.012413|10.842488|7.006992|4.745803|3.678015|6.476967|4.086133|2.480718|2.370697|2.035414|14.488049|2.327126|2.188581|4.048575|3.433100|448.794386| |5.272321|8.126582|14.160409|7.910720|5.202550|4.593351|3.365688|5.375148|4.061102|2.429371|2.225859|1.905329|13.436948|2.227884|2.275511|4.427058|3.531377|50.749029|73.516695| |17.741774|9.020306|5.664591|4.986108|5.654473|8.859508|6.752774|8.471751|9.865856|4.871193|3.805210|3.008933|20.959962|3.993835|4.703981|10.338743|6.461755|27.418688|7.601879|0.500000| |8.890998|17.739171|8.987966|5.686317|4.964519|5.616227|4.041223|5.920411|5.250783|3.019813|2.619697|2.196519|15.380948|2.675551|2.951639|6.098520|4.433734|31.623176|13.321102|0.216517|0.500000| |5.674844|4.967295|5.629478|8.919053|17.775471|8.975331|7.262740|14.109509|6.613960|3.753936|3.567897|2.899061|20.774813|3.465715|3.014028|5.396325|4.584366|53.474073|7.461258|0.124322|0.107799|0.500000| |7.497022|4.924710|3.904673|3.910478|4.872052|7.438381|9.339661|10.755762|25.928634|9.448753|6.165173|4.343511|28.710634|5.974545|8.390291|18.075917|9.702231|23.406529|5.535420|0.266910|0.121128|0.119790|0.500000| |3.715892|2.978010|2.774972|3.084054|3.923913|4.561742|6.783766|13.156108|9.930997|8.855976|17.592448|8.884565|45.546267|6.618837|5.506358|8.117259|8.455175|20.879701|4.137548|0.103617|0.073420|0.115587|0.156126|0.500000| |3.549440|2.873884|2.596228|2.748397|3.316822|3.959598|5.213826|8.607945|9.022666|8.760251|17.535227|8.779283|37.195495|5.549536|7.223307|10.421518|11.021290|18.511697|3.936336|0.104334|0.073015|0.092287|0.166037|0.300526|0.500000| |2.588593|2.194134|2.061796|2.223735|2.636208|2.928832|3.766522|7.164589|5.671646|5.556661|8.748369|17.574587|56.412875|5.318346|4.522434|6.411724|8.409519|15.809018|3.205375|0.073947|0.056173|0.076904|0.100994|0.220046|0.199449|0.500000| |2.684127|2.253238|2.059021|2.159209|2.527718|2.912980|3.700663|6.527167|6.101502|6.660347|8.818284|17.681297|56.301911|6.077570|6.367523|8.192193|13.833610|15.046597|3.206538|0.079647|0.058592|0.071222|0.113331|0.174372|0.217216|0.298578|0.500000| |3.494323|2.812184|2.488673|2.581455|3.077354|3.751880|4.929012|8.290006|8.452796|8.745376|5.714530|5.678419|56.196216|17.648106|7.469053|9.823532|12.751678|17.296392|3.793449|0.107220|0.072603|0.084290|0.150721|0.136304|0.127988|0.121892|0.150167|0.500000| |3.965662|3.123347|2.838875|3.084341|3.885236|4.708703|6.977338|13.224753|10.177928|8.740531|6.187746|5.552925|56.661299|17.663313|5.584034|8.135763|8.668040|20.494109|4.222400|0.114128|0.077551|0.110400|0.157103|0.170593|0.130273|0.126571|0.129806|0.299622|0.500000| 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