Version2.4 2021-06-06T22:27:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(sc(n1)N2[C@H](C(=C(C2=O)[O-])C(=O)c3cc4ccccc4o3)c5ccncc5)C(=O)OCC=C C33367896 RHF 6-31G(d) (6D,7F) Cc1c(sc(n1)N2[C@H](C(=C(C2=O)[O-])C(=O)c3cc4ccccc4o3)c5ccncc5)C(=O)OCC=C C01[X(C26H18N3O6S1)] 156 C1 580 C=CCOC(=O)c1sc(nc1C)N1[C@@H](c2ccncc2)C(=C(C1=O)[O-])C(=O)c1cc2c(o1)cccc2 C=CCOC(=O)c1sc(nc1C)N1[C@@H](c2ccncc2)C(=C(C1=O)[O-])C(=O)c1cc2c(o1)cccc2 Cc1nc(sc1C(=O)OCC=C)N2[C@@H](c3ccncc3)C(=C([O-])C2=O)C(=O)c4oc5ccccc5c4 InChIKey=NSTFRTGKXIMGPN-FQEVSTJZSA-M InChI=1S/C26H19N3O6S/c1-3-12-34-25(33)23-14(2)28-26(36-23)29-20(15-8-10-27-11-9-15)19(22(31)24(29)32)21(30)18-13-16-6-4-5-7-17(16)35-18/h3-11,13,20,31H,1,12H2,2H3/p-1/t20-/m0/s1 InChI=1/C26H19N3O6S/c1-3-12-34-25(33)23-14(2)28-26(36-23)29-20(15-8-10-27-11-9-15)19(22(31)24(29)32)21(30)18-13-16-6-4-5-7-17(16)35-18/h3-11,13,20,31H,1,12H2,2H3/p-1/t20-/m0/s1/fC26H18N3O6S/h31h/q-1 Cc1c(sc(n1)N2[C@H](C(=C(C2=O)[O-])C(=O)c3cc4ccccc4o3)c5ccncc5)C(=O)OCC=C C01[X(C26H18N3O6S1)] 156 C01 580 C=CCOC(=O)c1sc(nc1C)N1[C@@H](c2ccncc2)C(=C(C1=O)[O-])C(=O)c1cc2c(o1)cccc2 C=CCOC(=O)[C]1[C]([N][C](S1)N1C(=O)[C]([C]([C](=O)C2=[CH][C]3[C]([CH][CH][CH][CH]3)O2)[C@@H]1[C]1[CH][CH][N][CH][CH]1)=O)C C[C]1[N][C](S[C]1C(=O)OCC=C)N2[C@@H]([C]3[CH][CH][N][CH][CH]3)[C](C(=O)C2=O)C(=O)C4=C[C]5[CH][CH][CH][CH][C]5O4 InChIKey=RZNZNMBXYBHTGT-FQEVSTJZSA-N InChI=1S/C26H18N3O6S/c1-3-12-34-25(33)23-14(2)28-26(36-23)29-20(15-8-10-27-11-9-15)19(22(31)24(29)32)21(30)18-13-16-6-4-5-7-17(16)35-18/h3-11,13,20H,1,12H2,2H3/t20-/m0/s1 InChI=1/C26H18N3O6S/c1-3-12-34-25(33)23-14(2)28-26(36-23)29-20(15-8-10-27-11-9-15)19(22(31)24(29)32)21(30)18-13-16-6-4-5-7-17(16)35-18/h3-11,13,20H,1,12H2,2H3/t20-/m0/s1 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0.8364 0.8038 0.3023 0.2234 0.5904 0.2624 0.7642 0.4661 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 6 16 6 7 7 6 1 6 6 6 8 8 6 8 6 6 6 6 6 6 6 6 8 6 6 6 7 6 6 6 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 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 1.00783 1.00783 14030.5875 23738.2641 31660.0199 0.99999 0.00228 0.00345 -0.00224 0.99990 -0.01378 -0.00348 0.01377 0.99990 1 0.00617 0.00365 0.00274 0.12863 0.07603 0.05700 13.87 27.18 34.27 38.10 49.66 59.40 70.96 74.12 91.43 102.67 112.01 120.26 129.98 139.37 157.82 164.41 186.11 240.45 268.13 279.35 306.67 335.63 344.45 368.02 402.65 405.53 418.53 451.65 462.82 500.06 517.48 545.97 562.25 570.99 591.56 639.21 659.43 662.23 692.00 724.87 792.45 799.38 806.43 866.14 882.52 911.89 915.09 950.41 963.68 968.06 995.14 1019.44 1040.76 1052.12 1058.31 1102.70 1161.83 1196.22 1209.27 1216.17 1228.43 1236.34 1240.80 1267.41 1286.99 1305.15 1310.53 1322.93 1367.81 1377.82 1385.19 1402.51 1415.54 1463.96 1472.27 1520.00 1533.13 1549.49 1564.44 1570.63 1572.32 1574.61 1597.47 1613.15 1616.57 1637.34 1650.32 1666.99 1691.89 1693.76 1715.65 1743.23 1759.45 1771.13 1792.06 1797.29 1839.09 1846.87 1854.29 1887.40 1894.01 1944.13 1953.49 1966.11 1982.75 2004.97 2012.27 2032.55 2049.53 2069.80 2075.27 2096.64 2124.02 2163.93 2200.04 2210.30 2227.67 2246.89 2274.53 2311.11 2323.38 2340.48 2352.85 2359.93 2373.70 2385.37 2416.05 2524.66 2545.70 2550.18 2576.79 2603.60 2609.38 2614.19 2713.85 2809.12 2813.83 2938.42 4633.23 4675.70 4684.51 4706.86 4749.43 4788.94 4817.16 4818.02 4826.54 4830.71 4840.21 4843.52 4858.77 4877.29 4890.85 4892.52 4904.93 4991.32 0.425768 0.455277 0.456221 0.359264 -2004.693588 -2004.664080 -2004.663135 -2004.760092 3.251954D-04 MUNgauss RevisionA2.1 retrievium 06-Jun-2021 DUDE Cc1c(sc(n1)N2[C@H](C(=C(C2=O)[O-])C(=O)c3cc4ccccc4o3)c5ccncc5)C(=O)OCC=C C33367896 RHF 6-31G(d) (6D,10F) C1 500.091632 |X|Y|Z| 77.899118 105.594570 42.284636 70.326485 26 6 7 8 16 21 3 1 1 |36.858105| |12.713886|36.858105| |7.418729|14.019340|36.858105| |4.735065|7.487370|10.895421|388.023441| |5.340083|8.673409|7.826170|77.659298|36.858105| |7.830558|13.973715|8.265392|52.857063|14.814517|53.358707| |3.989387|5.427028|5.044559|49.993773|13.941492|11.038334|53.358707| |3.158680|4.086269|4.140464|43.393429|7.639096|7.071507|17.591221|36.858105| |3.056574|3.990988|4.304505|49.287558|6.991742|6.475247|12.415098|17.602360|0.500000| |2.679083|3.261414|3.202913|29.929099|5.207345|5.541585|11.077484|12.552231|0.242540|36.858105| |2.810783|3.345023|3.127145|27.338546|5.172488|5.888029|10.996186|7.892537|0.166462|13.492550|36.858105| |3.617306|4.478301|3.961126|34.104503|7.794330|8.809515|18.518061|7.957409|0.169692|8.056327|12.381183|36.858105| |3.910396|4.599289|3.845297|30.107833|6.639474|9.031548|11.250311|5.393480|0.126550|5.429986|7.793491|16.095586|73.516695| |2.514567|2.875518|2.668472|22.223649|4.014489|4.888893|7.449659|5.281744|0.122038|7.895188|15.807991|8.029373|11.897355|73.516695| |2.240559|2.647433|2.651207|24.025507|3.809415|4.267349|6.949400|7.261525|0.177404|13.357748|7.636093|5.087656|6.994635|11.105797|36.858105| |2.021194|2.326717|2.300213|19.957929|3.169752|3.707612|5.541186|5.094730|0.126799|8.097793|6.513037|4.333307|6.308370|11.289967|15.715422|73.516695| |2.090511|2.472778|2.562930|23.570397|3.429679|3.836261|5.780635|6.141921|0.174475|7.475567|4.941378|3.909885|5.620896|7.475066|12.608632|14.818658|36.858105| |1.836293|2.125734|2.204399|19.512529|2.787188|3.226025|4.483755|4.357716|0.123299|5.020757|3.781723|3.097181|4.640080|6.083168|7.449406|11.934049|14.227989|36.858105| |1.776198|2.057113|2.181138|19.338826|2.627239|3.047503|4.053902|3.852930|0.115428|4.023148|3.134819|2.723296|4.150392|5.020226|5.129831|8.058038|8.542234|13.186416|36.858105| |1.596737|1.821570|1.935949|16.668913|2.236271|2.651376|3.353179|3.035397|0.090234|3.110276|2.551494|2.273483|3.547718|4.175972|3.753440|6.210265|5.271523|7.234870|13.670795|36.858105| |1.572725|1.792394|1.933465|16.558203|2.154209|2.564657|3.148040|2.792139|0.084841|2.753900|2.297590|2.108691|3.324132|3.746271|3.153293|5.147856|4.203173|5.004967|7.984752|13.797024|36.858105| |1.707283|1.969317|2.165821|18.904984|2.373904|2.793344|3.418756|3.042260|0.095890|2.887526|2.391975|2.240510|3.520464|3.836387|3.191529|5.042996|4.235447|4.564327|6.875341|7.871535|13.620640|36.858105| |1.929970|2.273913|2.523630|23.049061|2.850481|3.261802|4.155276|3.844483|0.127163|3.551458|2.839861|2.657832|4.095508|4.442860|3.888007|5.858221|5.402390|5.311034|7.802790|6.738588|7.864380|13.782760|36.858105| |1.972756|2.331973|2.526616|23.336191|3.047333|3.442981|4.664772|4.576406|0.148237|4.447528|3.369873|3.012343|4.534355|5.218657|5.260056|7.629950|8.735071|8.477346|13.707060|7.945462|6.983401|8.093532|13.778691|36.858105| |2.213875|2.670243|2.863750|27.583411|3.730735|4.064231|6.035158|6.539147|0.221314|6.404514|4.398491|3.817381|5.520997|6.498330|7.598518|9.651771|13.951181|8.535953|8.487878|5.375461|4.689697|5.240917|7.830859|14.167360|73.516695| |3.033981|3.828010|3.908015|38.270983|6.142408|6.307324|10.534461|12.436392|0.247860|7.456499|5.461707|5.502282|7.492723|7.363993|5.814229|7.843642|5.500129|4.264130|3.850284|3.095955|2.848077|3.064280|3.768870|4.421009|10.150259|36.858105| |2.786901|3.467664|3.749629|36.606602|4.909101|5.274523|7.266021|7.468759|0.202760|5.222019|4.001223|4.025523|5.861032|5.757710|4.693476|6.589054|5.130228|4.249559|4.166353|3.410931|3.223765|3.554509|4.409432|4.951507|10.402444|13.768769|36.858105| |2.559798|3.054423|3.252395|28.634848|3.882721|4.503372|5.515062|4.992938|0.132538|3.977645|3.263729|3.278834|4.982231|4.913824|3.751451|5.617240|4.067239|3.673769|3.655994|3.168891|3.020096|3.229774|3.733925|4.042396|7.739379|7.966293|13.724932|36.858105| |2.517811|2.920483|2.982853|24.783766|3.598585|4.357732|5.154456|4.396242|0.110508|3.712092|3.183250|3.196409|4.936756|4.885778|3.487044|5.410302|3.571792|3.286491|3.145261|2.771957|2.600954|2.697292|3.026743|3.315157|6.384984|6.799975|7.980077|14.472450|53.358707| |2.696151|3.130267|3.070126|25.400919|4.016789|4.889717|6.013577|5.006280|0.116991|4.310982|3.777280|3.792793|5.780870|5.737127|3.885453|6.041237|3.705898|3.307771|3.019245|2.608676|2.404646|2.478120|2.811594|3.160691|6.361800|7.974486|7.085361|8.463760|19.541191|36.858105| |2.968795|3.575595|3.456506|30.149872|5.180841|5.945130|8.574835|7.476818|0.155141|6.090820|5.151427|5.176593|7.384057|7.324062|4.974483|7.344982|4.427462|3.688715|3.258338|2.715900|2.479840|2.586412|3.028508|3.498886|7.519420|13.683945|8.055707|7.078938|10.853957|13.823146|36.858105| 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|3.469450|3.914473|5.244749|31.621607|3.284336|4.369911|3.719148|2.611985|0.078878|2.181407|2.063842|2.332409|4.003200|3.271358|1.966854|3.112597|2.021190|1.829623|1.904727|1.771031|1.850586|2.115626|2.355723|2.196039|4.089539|2.591814|2.764444|2.572178|3.144855|2.215685|2.315333|8.110163|12.880466|23.869913|36.858105| |2.804154|3.191511|4.105822|28.307150|2.943511|3.780331|3.469290|2.535218|0.078005|2.134273|1.981293|2.179322|3.683340|3.145358|1.964811|3.106289|2.068785|1.893121|2.014004|1.894575|2.019605|2.351162|2.593377|2.342079|4.252620|2.530649|2.780890|2.595528|3.110266|2.149899|2.230029|5.290460|8.275137|14.395420|12.718303|36.858105| |2.428825|2.702034|3.326526|23.287328|2.533087|3.266427|3.059509|2.247856|0.069133|1.940326|1.810344|1.964347|3.339416|2.907158|1.811363|2.892223|1.914273|1.770859|1.895416|1.805191|1.941903|2.257966|2.444704|2.186168|3.915263|2.214807|2.409374|2.254798|2.726590|1.894573|1.965758|4.080771|6.694427|9.780068|7.657695|14.461906|36.858105| |17.559894|9.014198|5.858661|29.765313|4.908565|9.627789|5.235167|3.011522|0.080732|2.631722|2.834712|3.676408|7.406251|4.582492|2.200811|3.563514|2.029180|1.782423|1.713052|1.539470|1.510642|1.632226|1.841475|1.892264|3.786091|2.810978|2.548305|2.326253|3.122296|2.478122|2.757704|4.829950|8.842808|6.500802|3.064349|2.534628|2.246930|0.500000| |17.556755|9.004575|5.863555|29.767109|4.909774|9.636611|5.222925|3.073087|0.080744|2.631250|2.771760|3.527848|6.770573|4.436011|2.208947|3.565388|2.050100|1.811342|1.741378|1.568181|1.536455|1.653624|1.858309|1.913483|3.807934|3.049188|2.782189|2.611059|3.583624|2.855610|3.095054|4.854617|8.888675|6.535750|3.084201|2.555486|2.219979|0.303119|0.500000| 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|1.488713|1.679991|1.766713|14.932594|2.036798|2.446872|3.055230|2.712853|0.078753|2.835803|2.378622|2.107680|3.319141|3.963572|3.438036|5.929393|4.547482|6.379593|8.853054|17.711132|8.904119|5.608671|4.881396|5.635898|7.704250|2.783940|3.003972|2.863996|3.515401|2.450270|2.519667|1.647553|2.657753|3.102915|1.615393|1.715965|1.640661|0.040002|0.040818|0.039551|0.170356|0.500000| |1.453657|1.638708|1.762222|14.780556|1.927788|2.326934|2.788164|2.416134|0.072497|2.388064|2.037482|1.884921|3.007056|3.360727|2.696750|4.493172|3.425635|4.025402|5.662278|8.945022|17.706809|8.898996|5.625779|5.008415|6.591967|2.476795|2.781113|2.672924|3.194412|2.166411|2.203701|1.685334|2.718196|3.251235|1.725680|1.888605|1.833296|0.038830|0.039527|0.039162|0.100927|0.214941|0.500000| |1.653256|1.894221|2.099986|17.995749|2.223059|2.646258|3.135701|2.713600|0.085335|2.544943|2.156010|2.056875|3.272729|3.477033|2.739401|4.372927|3.457031|3.630962|4.952816|5.627284|8.891579|17.709620|8.951829|5.710306|7.457994|2.736314|3.172774|2.938500|3.367642|2.262665|2.338453|2.034038|3.228130|4.054237|2.153777|2.441925|2.380185|0.043839|0.044350|0.044860|0.086575|0.123835|0.215829|0.500000| |2.074027|2.473380|2.811505|26.238983|3.086703|3.500537|4.381116|3.975254|0.137086|3.509388|2.843527|2.744446|4.244297|4.404447|3.641201|5.435204|4.721629|4.344822|5.583870|4.882883|5.592204|8.841819|17.729366|8.876616|12.362674|3.814060|4.486300|3.711968|4.056954|2.773688|3.013513|2.635582|4.032834|5.326555|2.681874|3.002213|2.817421|0.054735|0.054890|0.055602|0.097331|0.106323|0.123486|0.213253|0.500000| |2.696002|3.374458|3.804464|38.925166|4.686484|4.983399|6.724012|6.869789|0.221546|4.869442|3.722199|3.743699|5.511608|5.405750|4.503376|6.296485|5.274836|4.359808|4.559423|3.712458|3.620161|4.205884|5.539538|5.926222|12.155206|8.887803|17.748297|8.922733|7.765646|5.065687|5.678895|3.298917|4.902515|6.351305|2.975333|3.079208|2.665713|0.068762|0.073193|0.070213|0.100493|0.088082|0.085201|0.103798|0.163618|0.500000| |2.357930|2.769437|3.007726|25.836794|3.341968|3.954387|4.621845|4.065516|0.113146|3.348349|2.796603|2.807905|4.355072|4.296864|3.248155|4.964665|3.634118|3.414551|3.567704|3.216206|3.162022|3.408469|3.821439|3.934696|7.077244|5.655926|8.909126|17.686273|12.730748|5.924284|5.055709|2.760494|4.309437|5.207386|2.592060|2.679663|2.332027|0.059525|0.066392|0.062481|0.084879|0.080493|0.078521|0.087531|0.105515|0.215448|0.500000| |2.558628|2.872230|2.756942|21.831542|3.496595|4.450861|5.168187|4.074188|0.096451|3.717593|3.429842|3.440161|5.419993|5.401915|3.405409|5.516377|3.190635|2.921003|2.655659|2.341057|2.158466|2.196061|2.441890|2.720565|5.383128|5.656058|5.059959|5.932613|12.694537|17.696901|8.941032|2.390963|3.883358|4.104873|2.024449|1.952847|1.735055|0.065803|0.076567|0.064676|0.078801|0.062120|0.054742|0.056157|0.066726|0.109416|0.129940|0.500000| |3.011662|3.555906|3.297417|27.734227|5.135031|6.141042|8.960942|6.898058|0.139597|6.397102|6.057164|6.060290|8.620032|8.657242|4.998390|7.671173|4.111988|3.430840|2.964463|2.486502|2.259985|2.336259|2.708556|3.130833|6.752280|8.862768|5.682722|5.061995|7.753391|8.946190|17.744193|2.685109|4.261976|4.534610|2.162879|2.061702|1.834556|0.079258|0.088028|0.073222|0.090770|0.064880|0.056208|0.058937|0.074853|0.123984|0.109335|0.215672|0.500000| |3.410621|3.715880|4.770352|28.127081|3.051666|4.137574|3.481140|2.413234|0.072524|2.053211|1.969955|2.229629|3.882549|3.152127|1.853790|2.957224|1.889308|1.713605|1.774847|1.654098|1.723776|1.957092|2.166925|2.031159|3.789184|2.349803|2.455571|2.278369|2.822126|2.014774|2.118447|7.182662|12.828862|16.486369|17.620268|8.875199|7.213013|0.085671|0.082895|0.107245|0.043677|0.042108|0.044825|0.055365|0.068079|0.072913|0.063307|0.051599|0.055746|0.500000| |3.468618|3.768903|4.827616|28.221689|3.076166|4.185474|3.498506|2.452193|0.072606|2.059389|1.957673|2.209513|3.811190|3.118056|1.861789|2.964020|1.905555|1.737443|1.801195|1.683378|1.752597|1.980069|2.180295|2.049653|3.803749|2.490813|2.662447|2.543169|3.155071|2.211328|2.270726|7.333058|13.208350|16.578541|17.594956|8.899425|6.050969|0.083686|0.087603|0.109306|0.044349|0.042924|0.045637|0.055906|0.067823|0.078037|0.071570|0.056591|0.058889|0.302186|0.500000| |2.723132|3.151077|4.040763|29.488034|3.028493|3.812724|3.606231|2.697758|0.083449|2.244739|2.050498|2.235138|3.725673|3.234248|2.077418|3.262650|2.217750|2.033820|2.185804|2.057731|2.208338|2.597785|2.872321|2.561789|4.605787|2.755167|3.124783|2.938228|3.450036|2.338385|2.402875|4.898326|7.452917|12.933072|8.697654|17.682724|9.154658|0.067939|0.070090|0.079491|0.050938|0.051450|0.057142|0.075151|0.093014|0.097615|0.085860|0.058428|0.060768|0.171985|0.203913|0.500000| |2.168398|2.410297|2.905641|21.075744|2.333345|2.980513|2.877358|2.152862|0.066400|1.877026|1.737958|1.856988|3.138603|2.800489|1.777218|2.845930|1.902472|1.778980|1.929043|1.859627|2.029353|2.376601|2.530000|2.221157|3.902881|2.131957|2.344367|2.207976|2.657670|1.832185|1.890347|3.401809|5.577155|7.820506|5.488779|9.106993|17.716404|0.056107|0.055714|0.063442|0.044961|0.046870|0.053566|0.070867|0.081042|0.072609|0.064188|0.046606|0.048857|0.142497|0.130232|0.218198|0.500000| |2.402488|2.620414|3.170793|21.537593|2.402657|3.147436|2.899841|2.099563|0.064055|1.833701|1.733217|1.888039|3.246932|2.803375|1.708327|2.746400|1.785721|1.652037|1.752304|1.668475|1.781459|2.046778|2.209654|2.002819|3.611998|2.044915|2.182581|2.040530|2.501224|1.758893|1.832625|3.919546|6.676583|8.867651|6.940220|9.088374|17.691464|0.062428|0.060539|0.071959|0.042044|0.042385|0.046869|0.059584|0.069929|0.066246|0.058014|0.045079|0.048022|0.215856|0.154634|0.173449|0.289151|0.500000| 2002.801976 -12582.095775 4888.056950 -236.347010 -5927.583859 3922.464450 -2005.119410 2.001157 40E17C0000000005 459A98ACB5385157 451A49CF47622AD6 41F0466066FFFFFE BD50EFFFFFFFFFFF 443789C6EE88CA83