Version2.2 2021-02-21T17:00:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)c(ccn2)[C@H]3C4=C(C[C@@H](CC4=O)c5cccs5)Nc6n3ncn6 C18200911 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)c(ccn2)[C@H]3C4=C(C[C@@H](CC4=O)c5cccs5)Nc6n3ncn6 C01[X(C22H17N5O1S1)] 132 C1 473 O=C1C[C@H](CC2=C1[C@@H](n1c(N2)ncn1)c1ccnc2c1cccc2)c1cccs1 O=C1C[C@H](CC2=C1[C@@H](n1c(N2)ncn1)c1ccnc2c1cccc2)c1cccs1 O=C1C[C@H](CC2=C1[C@@H](n3ncnc3N2)c4ccnc5ccccc45)c6sccc6 InChIKey=CKMKNQFZVCPGIX-ZSEKCTLFSA-N InChI=1S/C22H17N5OS/c28-18-11-13(19-6-3-9-29-19)10-17-20(18)21(27-22(26-17)24-12-25-27)15-7-8-23-16-5-2-1-4-14(15)16/h1-9,12-13,21H,10-11H2,(H,24,25,26)/t13-,21-/m0/s1 InChI=1/C22H17N5OS/c28-18-11-13(19-6-3-9-29-19)10-17-20(18)21(27-22(26-17)24-12-25-27)15-7-8-23-16-5-2-1-4-14(15)16/h1-9,12-13,21H,10-11H2,(H,24,25,26)/t13-,21-/m0/s1/f/h26H c1ccc2c(c1)c(ccn2)[C@H]3C4=C(C[C@@H](CC4=O)c5cccs5)Nc6n3ncn6 C01[X(C22H17N5O1S1)] 132 C01 473 O=C1C[C@H](CC2=C1[C@@H](n1c(N2)ncn1)c1ccnc2c1cccc2)c1cccs1 O=C1C[C@H](CC2=C1[C@@H]([N]1[C]([N][CH]=N1)N2)[C]1=[CH][CH][N][C]2[C]1[CH]=[CH][CH]=[CH]2)C1=[CH][CH]=CS1 O=C1C[C@H](CC2=C1[C@@H](N3N=C[N][C]3N2)C4=C[CH][N][C]5C=CC=C[C]45)c6sccc6 InChIKey=CKMKNQFZVCPGIX-ZSEKCTLFSA-N InChI=1S/C22H17N5OS/c28-18-11-13(19-6-3-9-29-19)10-17-20(18)21(27-22(26-17)24-12-25-27)15-7-8-23-16-5-2-1-4-14(15)16/h1-9,12-13,21H,10-11H2,(H,24,25,26)/t13-,21-/m0/s1 InChI=1/C22H17N5OS/c28-18-11-13(19-6-3-9-29-19)10-17-20(18)21(27-22(26-17)24-12-25-27)15-7-8-23-16-5-2-1-4-14(15)16/h1-9,12-13,21H,10-11H2,(H,24,25,26)/t13-,21-/m0/s1/f/h26H 2765.1905548101 -1587.616872 1-A 13677.2959 104 369 473 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98232 -20.55487 -15.65213 -15.63760 -15.58920 -15.55522 -15.55299 -11.35871 -11.33935 -11.33701 -11.30758 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664.0974 670.8406 683.6399 694.2142 715.4005 722.0538 737.1043 782.9493 804.9374 810.3875 826.7640 841.5386 846.0072 864.4654 875.1419 883.0647 903.6582 915.6990 936.8651 956.2899 963.7574 967.5880 975.7453 987.6835 991.3780 1045.7945 1051.4511 1073.6592 1078.3815 1090.6421 1101.8511 1114.7882 1121.9086 1125.0963 1131.0159 1150.3401 1162.7727 1199.6973 1208.4664 1214.6272 1244.1322 1267.0041 1276.3533 1278.7118 1295.4371 1311.5974 1325.8609 1335.5066 1342.5058 1371.8802 1380.7793 1394.7242 1397.3098 1425.6769 1431.6794 1437.3874 1448.0684 1465.4289 1466.9611 1491.3161 1507.5528 1513.5703 1515.1497 1548.8529 1550.0273 1582.6683 1589.8095 1611.1635 1627.0486 1634.8966 1649.8135 1671.8125 1686.9364 1738.1243 1768.6385 1790.9213 1797.3451 1814.8899 1832.6161 1851.3993 1973.6887 3203.5268 3210.4444 3219.5142 3254.9131 3299.2013 3328.2889 3349.6438 3363.1461 3379.9252 3386.1223 3391.3268 3400.7671 3405.8998 3420.9332 3445.3843 3463.8278 3885.6440 5.7493 6.8493 6.8050 6.3538 5.5640 5.7194 5.8360 5.8281 4.6081 4.0674 5.2412 4.3520 6.5850 6.8286 6.7313 5.3291 5.1861 5.3894 4.6246 5.9505 6.4049 4.2941 1.4666 4.2802 3.0017 3.0261 3.1946 4.5402 6.7244 3.9265 7.0283 3.5158 5.1227 3.8693 4.1382 4.9936 4.2196 7.6240 3.9643 4.7300 4.5262 5.1832 6.3344 1.1784 7.3198 5.8949 1.7754 3.3168 3.8063 5.4405 3.2901 3.2143 3.8903 3.8794 1.5655 1.5438 1.4373 2.0539 2.7130 1.4003 1.3535 4.5222 10.3591 1.3497 1.4420 2.9156 2.4589 1.3455 2.2297 3.0807 2.7394 3.2037 1.8441 1.6160 1.6603 1.5928 2.3449 1.7248 2.1889 1.3356 3.8024 2.2744 1.3849 2.2419 1.7572 1.8634 1.4529 1.6568 1.9574 2.4755 2.9698 2.1471 2.2588 2.8844 1.5461 1.6839 1.7894 1.7713 1.8264 2.9490 2.1032 1.1094 1.1134 2.5248 5.7404 3.1959 3.2182 8.2673 5.4883 6.9270 5.6807 5.6678 5.7682 7.1134 12.1212 1.0754 1.0654 1.0779 1.1025 1.0958 1.0860 1.0906 1.0885 1.0926 1.0923 1.0935 1.0967 1.0943 1.0933 1.0998 1.1000 1.0796 0.0011 0.0028 0.0031 0.0083 0.0108 0.0204 0.0323 0.0413 0.0451 0.0455 0.0722 0.0945 0.1577 0.2190 0.2304 0.2492 0.2765 0.3303 0.3585 0.4838 0.6250 0.5109 0.1781 0.5463 0.4121 0.4393 0.5173 0.7825 1.2229 0.7371 1.4030 0.7586 1.1978 0.9509 1.0753 1.3240 1.1619 2.1648 1.1954 1.4530 1.4489 1.8720 2.4181 0.4560 2.9479 2.4597 0.7487 1.4604 1.7175 2.4996 1.5829 1.5880 2.0118 2.0902 0.8567 0.8516 0.8062 1.1805 1.5710 0.9023 0.8816 3.0714 7.0977 0.9459 1.0315 2.1348 1.8235 1.0035 1.6805 2.4019 2.1822 2.7167 1.5868 1.4047 1.5142 1.5065 2.2507 1.6617 2.1643 1.3537 3.9383 2.3901 1.4706 2.4860 1.9738 2.1357 1.6714 1.9841 2.3639 3.0135 3.6691 2.7166 2.8639 3.7795 2.0703 2.2729 2.4203 2.5036 2.5853 4.3521 3.1320 1.6967 1.7366 3.9761 9.2058 5.2629 5.3959 14.7155 10.1151 13.0903 10.8121 10.9992 11.4138 14.3658 27.8197 6.5024 6.4700 6.5829 6.8821 7.0276 7.0883 7.2099 7.2540 7.3538 7.3791 7.4098 7.4729 7.4789 7.5381 7.6918 7.7761 9.6038 0.3763 0.3311 0.0784 1.3275 1.4452 0.0463 0.7738 2.8990 0.7024 0.3310 0.6067 3.0118 2.6228 4.5532 3.9326 1.7769 2.6979 3.8769 1.8395 2.1000 6.6917 10.4747 92.2550 2.6902 3.6924 7.7225 0.5605 12.5808 5.0383 31.3799 3.3900 15.5977 0.3866 6.2532 2.0125 12.4077 10.4408 0.1569 6.3544 6.9530 3.6319 11.1813 3.0788 70.8961 19.7498 16.5747 17.9039 38.7554 2.1923 3.8418 35.2933 17.6075 5.7211 3.6765 4.1242 2.8803 2.4216 9.5621 2.4895 4.0961 0.4204 0.1386 8.4416 0.5378 0.9875 5.2001 3.3365 0.6100 13.7408 20.7630 11.1383 14.9310 0.3557 1.4872 0.9086 24.0629 20.0276 5.2191 24.9833 1.3149 23.6303 37.2318 7.8256 13.9542 13.0701 49.0046 13.2727 44.2754 49.4536 48.6198 13.9625 10.7642 39.5487 59.6615 7.9062 20.8081 4.6216 0.3727 8.3801 103.0836 13.1131 2.5736 5.8428 6.0469 10.8777 98.8252 24.1452 189.6711 0.5263 109.4707 460.9944 23.2611 10.7460 183.6543 332.0907 1.0303 11.9281 18.9930 21.5078 8.6375 4.7289 38.3366 6.0808 29.3356 9.6050 19.6487 21.4530 8.9149 13.1362 2.6649 12.2050 126.4034 7.4104 4.0133 0.7431 9.3132 4.1894 4.5988 0.7853 0.4567 2.5138 1.6209 1.0241 0.5490 0.8624 0.7010 2.8827 0.9179 2.2387 3.5505 0.9050 2.2442 1.0307 0.6564 2.9646 0.9648 3.4989 0.3736 0.0935 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1836.39 1839.78 1863.85 1887.10 1907.62 1921.50 1931.57 1973.83 1986.63 2006.70 2010.42 2051.23 2059.87 2068.08 2083.45 2108.43 2110.63 2145.67 2169.03 2177.69 2179.96 2228.45 2230.14 2277.11 2287.38 2318.10 2340.96 2352.25 2373.71 2405.37 2427.13 2500.77 2544.68 2576.74 2585.98 2611.22 2636.73 2663.75 2839.70 4609.16 4619.11 4632.16 4683.09 4746.81 4788.67 4819.39 4838.82 4862.96 4871.87 4879.36 4892.95 4900.33 4921.96 4957.14 4983.68 5590.58 0.384409 0.405184 0.406128 0.331583 -1587.232463 -1587.211688 -1587.210744 -1587.285289 2.500252D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE c1ccc2c(c1)c(ccn2)[C@H]3C4=C(C[C@@H](CC4=O)c5cccs5)Nc6n3ncn6 C18200911 RHF 6-31G(d) (6D,10F) C1 399.115382 |X|Y|Z| 48.916659 31.289271 101.515364 53.760257 28 6 7 16 22 5 1 |36.858105| |13.465067|36.858105| |7.934787|14.043048|36.858105| |6.836719|7.903483|13.429270|36.858105| |7.874492|6.782313|7.785226|13.504351|36.858105| |14.028623|7.909466|6.839852|7.839072|13.391639|36.858105| |5.077931|4.496900|5.103237|7.852156|13.327884|7.547299|36.858105| |3.964354|3.829179|4.611222|7.021943|7.976025|5.114833|14.017358|36.858105| |3.874418|4.075119|5.374384|8.403742|6.976417|4.592502|7.938897|13.476110|36.858105| |4.600511|5.267809|8.044452|14.048217|7.831121|5.151294|6.776867|7.984878|14.779342|53.358707| |4.323387|3.625648|3.782778|4.941538|7.354940|6.248724|12.430000|7.594246|4.996534|5.970210|36.858105| |4.822895|3.809588|3.775266|4.676511|7.082381|7.204238|8.882854|5.682380|4.209598|5.372752|17.688572|0.500000| |3.318343|2.920097|3.080207|3.875637|4.993809|4.324846|7.454454|6.458392|4.404508|5.056887|12.534429|0.250012|36.858105| |2.756805|2.481320|2.621156|3.208785|3.884349|3.428868|5.380251|5.258786|3.813029|4.338526|7.565850|0.163804|14.196027|36.858105| |2.309682|2.122617|2.240457|2.663717|3.066971|2.757515|3.936794|4.047097|3.189415|3.678735|4.848937|0.116583|7.580759|12.637436|36.858105| 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|1.937708|1.806524|1.885552|2.157689|2.394940|2.222419|2.838113|2.895824|2.476585|2.977350|3.240461|0.085065|4.363953|4.931751|7.539575|12.636597|0.253444|7.498893|4.909580|6.997678|36.858105| |1.763138|1.641487|1.692730|1.902286|2.101209|1.993074|2.423038|2.430522|2.119295|2.599750|2.762241|0.074368|3.514476|3.888617|5.309162|7.460774|0.202334|5.245853|3.877806|5.863706|14.141768|36.858105| |1.577588|1.487899|1.539622|1.713444|1.856363|1.757614|2.107699|2.147169|1.918330|2.365653|2.329001|0.062566|2.854028|3.122687|4.067927|5.029103|0.131487|4.037565|3.111911|4.862105|8.177886|13.257898|36.858105| |1.571709|1.497981|1.567263|1.752058|1.875313|1.749180|2.138188|2.228216|2.009252|2.455639|2.310696|0.061176|2.832015|3.101444|4.062475|4.797948|0.116851|4.052790|3.086947|4.808752|7.655405|8.242273|14.189197|36.858105| |1.789761|1.705871|1.807781|2.063100|2.219513|2.023681|2.602639|2.772466|2.452153|2.924888|2.805715|0.072536|3.596376|3.995842|5.598851|6.675786|0.142168|5.636569|3.971287|5.914762|10.938019|7.476829|7.468053|11.029692|388.023441| |2.662370|2.402773|2.530527|3.067092|3.668890|3.275646|4.921466|4.840644|3.617269|4.153292|6.605746|0.143569|8.052661|13.853895|7.821106|5.103764|0.136026|4.488346|5.121594|7.222078|3.858300|3.241331|2.708431|2.690124|23.493928|53.358707| |3.022212|2.671141|2.778827|3.373679|4.172784|3.795302|5.512690|4.993824|3.740783|4.417072|7.665186|0.165170|6.939430|8.052092|5.147086|3.950713|0.109595|3.732104|4.522298|6.871730|3.098806|2.699226|2.299333|2.271768|19.220226|18.945347|36.858105| |3.808568|3.234327|3.329985|4.150748|5.623239|5.133197|7.751345|5.926912|4.258963|5.145761|13.103570|0.257172|7.964032|7.035379|4.528506|3.792181|0.106254|3.853005|5.092796|8.124854|2.941509|2.565757|2.185610|2.157652|18.238203|11.121190|14.396071|53.358707| |4.106337|3.419454|3.410577|4.066697|5.374568|5.374494|6.136722|4.780941|3.803356|4.875953|7.664998|0.194059|5.153595|4.710952|3.445376|3.003609|0.085154|3.053084|3.847706|6.531141|2.442041|2.189413|1.901977|1.873547|15.426788|7.469756|8.760233|19.127541|53.358707| |3.256464|2.835329|2.855362|3.314582|4.036496|3.960650|4.598611|3.994838|3.294010|4.170031|5.483046|0.137333|4.336424|4.372832|3.320587|2.818965|0.079838|2.757196|3.295163|5.461473|2.342345|2.121036|1.857263|1.828426|14.901674|7.613171|9.272906|12.566138|20.089919|36.858105| |2.795244|2.492029|2.561642|3.007507|3.583113|3.376527|4.327063|3.997461|3.227919|3.935012|5.326904|0.126942|4.724072|5.294845|3.961270|3.175136|0.089102|2.983828|3.467541|5.500529|2.622941|2.353476|2.047934|2.018819|16.600343|10.820235|14.676829|11.930512|11.564325|14.031475|53.358707| |17.720715|8.826150|5.657739|4.933489|5.612992|9.028370|4.114797|3.298358|3.188734|4.971632|3.779780|0.119969|2.989052|2.526518|2.145260|2.126376|0.060169|2.364630|2.897331|5.843749|1.830949|1.687050|1.511564|1.494816|11.950716|3.338575|2.779310|4.675430|5.130756|3.056169|3.558815|0.500000| |8.823976|17.716565|9.010167|5.619922|4.904820|5.647083|3.586564|3.163469|3.387426|5.786423|3.021856|0.088304|2.514096|2.178912|1.897870|1.870121|0.051598|2.095332|2.473843|4.903470|1.647727|1.511434|1.380362|1.388342|11.119510|2.885525|2.336195|3.753957|3.990013|2.500922|3.011755|0.213671|0.500000| |5.618452|8.944349|17.742108|8.912020|5.600215|4.937195|4.175146|4.043928|4.972461|10.186998|3.196735|0.087464|2.710438|2.361281|2.060263|1.996735|0.053636|2.267603|2.653747|5.143256|1.762780|1.587860|1.459250|1.494287|12.199963|3.115516|2.474730|3.910366|3.983239|2.530047|3.139595|0.123781|0.214360|0.500000| |9.080385|5.645185|4.940412|5.593124|8.787432|17.781706|6.849424|4.623618|3.945331|5.653118|7.003653|0.259916|4.682871|3.676370|2.911375|2.837690|0.081004|3.177883|4.250186|8.561349|2.324101|2.096848|1.827679|1.797604|14.711618|4.782668|4.150904|7.925879|8.408141|4.369787|4.991923|0.219403|0.124559|0.107350|0.500000| |3.286363|3.154418|3.662307|5.034132|5.632360|4.109547|8.962006|17.741843|8.869382|7.795468|7.004112|0.142733|7.171143|6.402108|4.895229|4.070711|0.099912|4.634758|5.663525|8.694605|3.265368|2.675481|2.353866|2.468558|22.464874|7.864056|5.436588|7.939745|6.089160|3.940813|5.729628|0.078661|0.074627|0.092076|0.108616|0.500000| |3.197364|3.396968|4.342276|5.885629|5.002733|3.646146|5.658662|8.838225|17.683038|12.840258|4.085486|0.096895|3.850323|3.510225|3.063104|2.777323|0.069983|3.171409|3.589547|6.214138|2.424638|2.073078|1.903277|2.021017|17.593977|4.572233|3.365044|4.946477|4.439016|2.941665|4.024439|0.075350|0.081426|0.118368|0.089749|0.215400|0.500000| |2.207848|2.069053|2.219329|2.648681|2.962867|2.605926|3.791544|4.149239|3.335899|3.766966|4.321369|0.102492|6.231300|8.996000|17.524879|8.775840|0.174256|6.687763|5.577977|7.380469|6.921221|4.822219|3.979210|4.243590|44.905528|9.079004|4.584468|5.506612|4.300858|3.071583|4.960596|0.056564|0.051500|0.057343|0.074660|0.145468|0.091679|0.500000| |2.117152|1.944652|2.032136|2.373227|2.710342|2.492033|3.367105|3.414410|2.772859|3.259674|4.131649|0.102144|5.737409|8.938612|17.553044|8.832897|0.219240|5.526534|4.914666|6.708268|6.841376|5.395373|4.152334|4.012259|36.069384|10.142766|4.944359|5.632929|4.442260|3.264800|5.443511|0.055270|0.048732|0.052160|0.073630|0.111514|0.074479|0.303694|0.500000| |2.473302|2.327988|2.506407|2.994678|3.331024|2.913226|4.138267|4.409996|3.645571|4.215388|4.425752|0.111788|6.349992|5.894976|6.837864|8.794232|0.174003|17.505587|9.015321|11.776064|6.772308|4.699092|3.888556|4.164014|44.519584|5.720461|3.494861|4.859522|3.902345|2.611343|3.852150|0.062834|0.057653|0.064485|0.082035|0.140232|0.097696|0.196373|0.139205|0.500000| |2.457494|2.262240|2.353594|2.720860|3.087352|2.865035|3.631971|3.541759|2.991526|3.656507|4.097091|0.112695|5.575174|4.925528|5.502470|8.756978|0.213596|17.610810|8.989988|13.486943|6.820544|5.280747|4.115384|4.033493|36.949555|4.949450|3.157883|4.498227|3.702970|2.457948|3.549475|0.063836|0.056540|0.060078|0.083009|0.104950|0.078273|0.137828|0.123332|0.302706|0.500000| |1.773883|1.635764|1.668824|1.864005|2.078206|2.003902|2.376039|2.332680|2.028202|2.513731|2.759013|0.075679|3.455217|3.775962|4.871410|6.677766|0.213721|4.799407|3.773426|5.800737|8.932116|17.729596|8.590387|5.736481|37.748165|4.344544|2.705820|3.517134|3.023004|2.152224|3.232511|0.047529|0.041909|0.043290|0.059264|0.070353|0.054559|0.117346|0.141822|0.114569|0.136988|0.500000| |1.468025|1.385758|1.425694|1.571288|1.695815|1.621437|1.899834|1.922314|1.734009|2.160249|2.091418|0.056718|2.499646|2.705841|3.377624|4.022775|0.109824|3.351382|2.698605|4.309660|5.708223|8.580012|17.748708|8.923528|37.734150|3.270486|2.079405|2.697633|2.382081|1.716778|2.558882|0.039319|0.035915|0.037632|0.046888|0.057890|0.047763|0.091206|0.097300|0.089287|0.096167|0.201661|0.500000| |1.463504|1.405943|1.473675|1.635964|1.730459|1.614237|1.951614|2.047305|1.877061|2.306079|2.074673|0.054970|2.483080|2.692515|3.390380|3.819368|0.094643|3.387360|2.680535|4.257198|5.393309|5.686058|8.767822|17.790403|55.354891|3.251136|2.048411|2.653748|2.332770|1.678978|2.509094|0.038703|0.036374|0.039297|0.045791|0.062628|0.052908|0.100050|0.093312|0.098549|0.094046|0.122547|0.203545|0.500000| |2.347044|2.143163|2.248913|2.665628|3.090743|2.807996|3.935308|3.967719|3.134628|3.647841|4.918472|0.114126|5.839394|9.201233|7.366067|4.753519|0.127208|3.969675|4.221589|6.098015|3.812823|3.268488|2.762200|2.737671|23.469927|26.068126|9.406732|8.092857|6.180387|4.933587|9.874862|0.060759|0.053221|0.057261|0.083140|0.130219|0.083010|0.180951|0.228568|0.104554|0.091400|0.089286|0.068358|0.067710|0.500000| 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