Version2.0 2020-07-30T04:48:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccccc1N2C(=O)[C@H](SC2=O)CC(=O)Nc3cc(ccc3O)Cl C16924485 RHF 6-31G(d) (6D,7F) CCOc1ccccc1N2C(=O)[C@H](SC2=O)CC(=O)Nc3cc(ccc3O)Cl C01[X(C19H17Cl1N2O5S1)] 129 C1 462 CCOc1ccccc1N1C(=O)S[C@@H](C1=O)CC(=O)Nc1cc(Cl)ccc1O CCOc1ccccc1N1C(=O)S[C@@H](C1=O)CC(=O)Nc1cc(Cl)ccc1O CCOc1ccccc1N2C(=O)S[C@H](CC(=O)Nc3cc(Cl)ccc3O)C2=O InChIKey=MLXPULSGEYGTHA-MRXNPFEDSA-N InChI=1S/C19H17ClN2O5S/c1-2-27-15-6-4-3-5-13(15)22-18(25)16(28-19(22)26)10-17(24)21-12-9-11(20)7-8-14(12)23/h3-9,16,23H,2,10H2,1H3,(H,21,24)/t16-/m1/s1 InChI=1/C19H17ClN2O5S/c1-2-27-15-6-4-3-5-13(15)22-18(25)16(28-19(22)26)10-17(24)21-12-9-11(20)7-8-14(12)23/h3-9,16,23H,2,10H2,1H3,(H,21,24)/t16-/m1/s1/f/h21H CCOc1ccccc1N2C(=O)[C@H](SC2=O)CC(=O)Nc3cc(ccc3O)Cl C01[X(C19H17Cl1N2O5S1)] 129 C01 462 CCOc1ccccc1N1C(=O)S[C@@H](C1=O)CC(=O)Nc1cc(Cl)ccc1O CCO[C]1[CH][CH][CH][CH][C]1N1C(=O)S[C@@H](C1=O)CC(=O)N[C]1[CH][C]([CH][CH][C]1O)Cl CCO[C]1[CH][CH][CH][CH][C]1N2C(=O)S[C@H](CC(=O)N[C]3[CH][C](Cl)[CH][CH][C]3O)C2=O InChIKey=MLXPULSGEYGTHA-MRXNPFEDSA-N InChI=1S/C19H17ClN2O5S/c1-2-27-15-6-4-3-5-13(15)22-18(25)16(28-19(22)26)10-17(24)21-12-9-11(20)7-8-14(12)23/h3-9,16,23H,2,10H2,1H3,(H,21,24)/t16-/m1/s1 InChI=1/C19H17ClN2O5S/c1-2-27-15-6-4-3-5-13(15)22-18(25)16(28-19(22)26)10-17(24)21-12-9-11(20)7-8-14(12)23/h3-9,16,23H,2,10H2,1H3,(H,21,24)/t16-/m1/s1/f/h21H 2813.0633798247 -2069.6525077 1-A 18373.0920 109 353 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82308 -91.96657 -20.62245 -20.60104 -20.56207 -20.55997 -20.55312 -15.63119 -15.61737 -11.39456 -11.38281 -11.37589 -11.32114 -11.31365 -11.30241 -11.30109 -11.29601 -11.29586 -11.27780 -11.26754 -11.25627 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4958.8420 30711.0937 32983.4522 1.00000 0.00098 -0.00183 -0.00090 0.99907 0.04303 0.00187 -0.04303 0.99907 1 0.01747 0.00282 0.00263 0.36394 0.05877 0.05472 11.35 19.06 25.21 33.77 75.59 79.18 94.74 97.82 104.38 148.50 160.57 168.28 204.44 208.03 250.38 266.02 310.17 339.17 361.85 377.06 399.37 406.01 467.32 488.18 510.83 519.87 564.22 572.43 591.05 617.45 656.64 723.01 752.09 757.63 774.41 824.51 855.74 866.84 888.82 927.15 936.08 938.56 961.32 968.29 1020.37 1042.42 1066.38 1109.13 1143.96 1169.70 1214.40 1221.60 1237.87 1265.56 1300.04 1311.72 1314.80 1349.40 1396.26 1426.45 1465.73 1492.99 1519.61 1523.49 1537.36 1551.46 1599.62 1603.35 1648.75 1676.63 1697.43 1716.38 1739.12 1757.23 1775.37 1776.29 1809.30 1858.26 1870.49 1876.01 1893.31 1902.35 1912.06 1945.00 1954.17 1995.51 2031.66 2055.86 2061.81 2071.01 2092.89 2106.59 2216.86 2225.08 2235.25 2277.00 2280.86 2316.60 2339.66 2344.19 2367.81 2405.58 2411.05 2434.09 2494.10 2578.99 2601.53 2604.20 2608.90 2821.17 2845.70 2930.61 4621.07 4630.70 4643.56 4683.78 4708.13 4723.61 4743.51 4749.49 4828.48 4845.77 4866.59 4889.05 4904.56 4909.24 4996.76 5573.03 5930.15 0.364179 0.388931 0.389875 0.303537 -2069.288329 -2069.263577 -2069.262633 -2069.348970 2.895757D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE CCOc1ccccc1N2C(=O)[C@H](SC2=O)CC(=O)Nc3cc(ccc3O)Cl C16924485 RHF 6-31G(d) (6D,10F) C1 420.054671 |X|Y|Z| 124.153897 45.791211 29.359940 55.059536 20 6 7 16 17 2 1 |36.858105| |12.578027|36.858105| |8.077938|13.516342|73.516695| |5.236796|7.980444|25.222196|36.858105| |4.395315|6.680656|13.995063|13.746240|36.858105| |3.336293|4.495609|9.248364|7.937231|13.718701|36.858105| |2.972869|3.774062|8.197657|6.823974|7.897826|13.801762|36.858105| |3.200504|3.974702|9.413132|7.904174|6.874967|7.991035|13.733874|36.858105| |4.090442|5.243253|14.575308|13.653317|7.952830|6.926146|7.947076|13.841810|36.858105| |4.073906|4.675433|12.669950|7.842028|5.156170|4.559138|5.139435|7.825823|13.340171|53.358707| |3.812339|4.127731|10.310078|5.810602|4.206382|3.780209|4.179154|5.754864|7.782674|18.859445|36.858105| |3.581229|3.940681|9.388311|5.464953|4.196003|3.831109|4.195791|5.475863|6.773125|11.412220|16.031789|73.516695| |3.464754|3.468790|7.933425|4.186329|3.237685|2.945908|3.199995|4.111976|5.059468|10.770892|12.513831|14.184567|36.858105| |2.901958|2.934529|6.489177|3.575274|2.886468|2.717201|3.014295|3.831950|4.370762|8.486345|8.997699|12.390159|17.629328|0.500000| |3.491683|3.442117|7.722171|4.030659|3.138026|2.849597|3.075752|3.907527|4.786002|9.929348|7.093235|8.822432|10.487066|0.221165|388.023441| |3.976389|4.290827|10.619967|5.917912|4.255103|3.792492|4.157695|5.682724|7.795011|18.674124|8.072830|9.734289|7.334573|0.161290|76.392435|36.858105| |3.841653|4.212491|9.819888|5.632156|4.286112|3.856386|4.160595|5.373214|6.799394|11.368712|5.486444|7.485095|5.063596|0.120027|51.579327|16.129920|73.516695| |3.638069|3.424279|7.373780|3.663032|2.919179|2.607157|2.720707|3.295239|4.010500|7.333639|7.629184|11.583566|12.486331|0.247374|48.150734|5.068114|6.957825|36.858105| |3.004936|2.772866|5.671331|2.871689|2.385873|2.174972|2.270674|2.678869|3.109140|5.389743|4.942460|7.817395|7.554823|0.195368|40.855315|4.019702|5.864578|12.534364|36.858105| |2.656208|2.497703|5.111982|2.659312|2.233106|2.071780|2.194638|2.596768|2.941388|5.106065|4.488130|6.957721|6.935063|0.203092|42.722934|3.959428|5.851737|8.002557|15.886897|73.516695| |2.899816|2.604715|5.115859|2.560591|2.176062|1.976431|2.026572|2.327302|2.675320|4.400969|3.886431|6.500098|5.095358|0.132463|29.976384|3.246163|4.931899|7.913043|14.043346|14.952186|53.358707| |2.462370|2.216275|4.253124|2.160733|1.878950|1.726813|1.767922|1.997295|2.244635|3.590661|3.045225|5.149368|3.808815|0.103264|24.218728|2.688642|4.216024|5.043224|7.659146|11.615617|18.452172|36.858105| |2.179550|1.993259|3.836631|1.983568|1.737690|1.617110|1.670622|1.886228|2.086692|3.333843|2.770177|4.629667|3.482482|0.097853|23.241379|2.544710|4.039133|4.205491|6.270319|11.695098|10.493759|13.762249|36.858105| |1.923541|1.762713|3.339225|1.738228|1.546791|1.448015|1.489430|1.658494|1.812435|2.830987|2.305512|3.902642|2.778274|0.078205|18.944054|2.157353|3.494474|3.230554|4.310873|7.977644|6.980774|7.962181|13.728270|36.858105| |1.870097|1.701540|3.175336|1.646106|1.477199|1.379087|1.405770|1.549359|1.692774|2.603055|2.111628|3.626856|2.471691|0.068609|16.707639|1.962014|3.200553|2.903990|3.669059|6.417065|6.184489|6.826994|7.892346|13.853497|36.858105| |2.041384|1.835355|3.402118|1.744335|1.561963|1.445988|1.463001|1.610045|1.775004|2.721885|2.227974|3.864166|2.583104|0.070460|17.074280|2.027197|3.288487|3.145293|3.902341|6.412630|7.091040|7.904347|6.869136|8.012522|13.723903|36.858105| |2.355543|2.099442|3.930269|1.991027|1.758075|1.613043|1.632033|1.813823|2.027912|3.155263|2.634996|4.560939|3.113809|0.083650|19.982044|2.334707|3.724765|4.017080|5.169342|7.906420|10.896119|13.623213|7.940096|6.939588|7.943071|13.846232|36.858105| |2.592569|2.279485|4.213692|2.107047|1.862147|1.691276|1.692442|1.870615|2.109814|3.244828|2.724077|4.802499|3.115866|0.081812|19.548547|2.356224|3.753142|4.126255|4.810341|6.985999|9.891297|8.129666|5.273079|4.642337|5.201822|7.922532|14.010382|73.516695| |1.693510|1.574696|2.985361|1.577231|1.415770|1.340349|1.387436|1.538765|1.656738|2.568381|2.052960|3.460414|2.443301|0.070011|17.190882|1.976919|3.248286|2.686172|3.418813|6.700269|5.014644|4.774714|7.054623|10.923915|7.053390|4.777892|4.243730|5.792090|448.794386| |17.580327|8.866356|12.956879|4.907629|4.022731|3.145600|2.878682|3.159810|4.046374|5.730603|3.839987|6.145426|3.630648|0.083662|27.766047|4.403923|7.727597|3.754054|3.156546|5.017927|4.090987|2.558110|2.286210|2.008789|1.934999|2.093387|2.412679|4.632663|14.251059|0.500000| |17.570654|8.864120|12.930489|4.862758|4.013531|3.129851|2.852328|3.117202|3.980527|5.603622|4.104603|6.996563|3.771534|0.086815|25.566010|3.900361|6.396973|4.190565|3.378283|5.146692|4.512366|2.752892|2.378774|2.079258|2.030266|2.250394|2.646041|5.301660|14.447152|0.300521|0.500000| |17.557007|8.881252|10.246762|4.240834|3.840002|3.001275|2.649232|2.773135|3.387372|4.517370|3.140254|5.350524|2.904511|0.069387|20.878957|3.266226|5.730070|3.069794|2.630744|4.176161|3.532649|2.259911|2.010364|1.802145|1.772128|1.937483|2.204099|4.329859|12.789736|0.300431|0.300661|0.500000| |8.845294|17.561547|16.543327|7.163029|6.795414|4.624216|3.780194|3.846257|4.842104|5.717558|3.584770|6.011914|3.073763|0.073656|22.619736|4.030927|7.472477|2.966375|2.476954|4.051496|3.163207|2.014413|1.839939|1.642305|1.583722|1.692005|1.909843|3.639250|11.924817|0.212127|0.173378|0.212514|0.500000| |8.847950|17.555773|16.528668|7.036537|6.754513|4.576155|3.723300|3.773568|4.736611|5.598976|3.802082|6.809598|3.161361|0.075854|21.403997|3.638423|6.256312|3.171421|2.582027|4.121641|3.348753|2.106770|1.888263|1.680986|1.635418|1.772511|2.020530|3.939786|12.044680|0.173430|0.212444|0.212421|0.300677|0.500000| |4.669278|7.402162|12.499666|8.892417|17.770233|8.938878|5.644721|4.957357|5.642968|5.676433|3.570831|6.384333|2.871094|0.071250|19.920874|3.619030|6.545012|2.680828|2.225448|3.683463|2.815162|1.800925|1.659543|1.487882|1.432665|1.521543|1.705760|3.235564|10.911210|0.114495|0.115155|0.117791|0.223204|0.228052|0.500000| |2.979425|3.900825|7.461097|5.657570|8.954554|17.716953|8.937244|5.666075|4.979548|4.935519|3.127762|5.690758|2.529155|0.065598|17.477995|3.137459|5.726460|2.284629|1.943110|3.300244|2.434225|1.581040|1.485218|1.341632|1.284536|1.345653|1.489661|2.778040|10.010895|0.077715|0.077527|0.076648|0.113895|0.113302|0.217325|0.500000| |2.547503|3.121695|6.506736|4.928152|5.624931|8.906873|17.738788|8.901774|5.652590|5.671286|3.550654|6.398055|2.831807|0.075960|19.417577|3.523467|6.313274|2.426625|2.070175|3.595188|2.527920|1.639454|1.562161|1.402647|1.324374|1.371109|1.517499|2.782536|10.576604|0.068895|0.068308|0.064176|0.087472|0.086318|0.124179|0.214552|0.500000| |2.814113|3.329466|7.627980|5.644252|4.954246|5.660857|8.881160|17.730071|9.000116|9.835629|5.679204|9.455394|4.228573|0.114528|28.493541|5.545046|9.125236|3.278818|2.713535|4.775818|3.166555|2.006783|1.918023|1.684346|1.561085|1.608671|1.806167|3.272997|12.652477|0.078311|0.077170|0.068383|0.089415|0.087803|0.107617|0.124175|0.213590|0.500000| |3.418825|3.287163|6.980344|3.549962|2.888102|2.601419|2.710650|3.237564|3.852716|6.639106|7.196030|13.018848|8.933426|0.213061|36.171399|4.280990|6.052883|17.553671|8.916326|11.099915|9.618184|4.713726|3.874091|3.055422|2.807975|3.087118|3.936155|7.442818|20.361693|0.094320|0.110945|0.081337|0.078525|0.087453|0.073885|0.063647|0.067498|0.089333|0.500000| |4.473688|3.997958|8.515291|3.952734|3.104495|2.689201|2.731565|3.260342|4.099728|7.286493|6.846292|10.430488|8.819233|0.173927|45.414337|5.148971|7.221670|17.549830|8.882507|10.906316|9.796410|4.752396|3.876760|3.057959|2.817863|3.109980|3.981436|7.582266|20.319795|0.129253|0.149201|0.101959|0.093840|0.100808|0.080341|0.065422|0.066903|0.087398|0.302562|0.500000| |3.152455|2.787561|5.404583|2.661220|2.263697|2.033529|2.059298|2.346144|2.721930|4.398362|3.899741|6.709970|4.797665|0.120847|27.687382|3.166025|4.827653|7.705214|9.444346|10.859676|26.052519|9.392616|5.755879|4.309672|4.100306|4.975007|7.759259|15.786401|25.524130|0.089000|0.103114|0.078403|0.068066|0.073844|0.060238|0.051164|0.052158|0.064250|0.208946|0.216965|0.500000| |2.177591|2.015887|3.936244|2.053062|1.788258|1.672811|1.745575|1.990038|2.194744|3.559352|2.954703|4.849459|3.833588|0.110417|26.072029|2.754522|4.345066|4.431499|6.836907|15.123410|9.494839|8.938056|17.838245|8.911824|5.640593|4.959423|5.649824|7.572926|53.973615|0.063928|0.065393|0.055348|0.051903|0.052711|0.047056|0.042501|0.045386|0.056770|0.110288|0.109887|0.143016|0.500000| |1.705124|1.559109|2.890665|1.507544|1.364635|1.279927|1.303056|1.426060|1.546290|2.352826|1.888415|3.255433|2.174483|0.060548|14.859899|1.773817|2.922077|2.496428|3.047408|5.394307|4.924728|4.931299|5.627013|8.931209|17.759023|8.891510|5.650287|7.457500|53.744749|0.048916|0.051002|0.045236|0.040574|0.041758|0.036876|0.033280|0.034253|0.039929|0.067430|0.067618|0.092885|0.124149|0.500000| |1.951722|1.752810|3.209484|1.646966|1.488272|1.378159|1.386029|1.511837|1.660734|2.511970|2.040100|3.571571|2.310696|0.062785|15.310890|1.859995|3.041306|2.777403|3.286176|5.383077|5.754637|5.630457|4.948419|5.677331|8.908005|17.696987|8.958784|12.734855|31.602853|0.055154|0.059679|0.052046|0.044985|0.047359|0.040531|0.035812|0.036152|0.041780|0.076734|0.077357|0.117729|0.107606|0.214330|0.500000| |2.417281|2.128922|3.877161|1.948969|1.744608|1.589432|1.582472|1.730738|1.936350|2.930071|2.424513|4.307687|2.708477|0.071529|17.263071|2.125071|3.426617|3.447823|3.882046|5.859128|7.270243|6.038939|4.420363|4.178364|4.957810|7.727826|9.941985|35.759154|24.331176|0.067028|0.076580|0.064120|0.053453|0.057959|0.047703|0.041074|0.040819|0.047218|0.097897|0.099439|0.172713|0.100851|0.116058|0.228992|0.500000| 2067.572110 -10506.425577 3768.250077 -212.112734 -4882.716123 2813.063582 -2069.652541 2.001006 4062000000000005 446A31812883C7F0 43EEC25A9B9D19C3 41A63E39FFFFFFFD 3399B604819B87C1 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