Version2.1 2020-12-26T15:00:02Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(oc1)[C@@H]2CC(=NN2C(=O)CSc3nnnn3c4ccc(cc4)O)c5ccc(cc5)Cl C12528694 RHF 6-31G(d) (6D,7F) c1cc(oc1)[C@@H]2CC(=NN2C(=O)CSc3nnnn3c4ccc(cc4)O)c5ccc(cc5)Cl C01[X(C22H17Cl1N6O3S1)] 144 C1 537 Oc1ccc(cc1)n1nnnc1SCC(=O)N1N=C(C[C@H]1c1ccco1)c1ccc(cc1)Cl Oc1ccc(cc1)n1nnnc1SCC(=O)N1N=C(C[C@H]1c1ccco1)c1ccc(cc1)Cl Oc1ccc(cc1)n2nnnc2SCC(=O)N3N=C(C[C@H]3c4occc4)c5ccc(Cl)cc5 InChIKey=ZFUJQUWUCFKAIA-IBGZPJMESA-N InChI=1S/C22H17ClN6O3S/c23-15-5-3-14(4-6-15)18-12-19(20-2-1-11-32-20)29(25-18)21(31)13-33-22-24-26-27-28(22)16-7-9-17(30)10-8-16/h1-11,19,30H,12-13H2/t19-/m0/s1 InChI=1/C22H17ClN6O3S/c23-15-5-3-14(4-6-15)18-12-19(20-2-1-11-32-20)29(25-18)21(31)13-33-22-24-26-27-28(22)16-7-9-17(30)10-8-16/h1-11,19,30H,12-13H2/t19-/m0/s1 c1cc(oc1)[C@@H]2CC(=NN2C(=O)CSc3nnnn3c4ccc(cc4)O)c5ccc(cc5)Cl C01[X(C22H17Cl1N6O3S1)] 144 C01 537 Oc1ccc(cc1)n1nnnc1SCC(=O)N1N=C(C[C@H]1c1ccco1)c1ccc(cc1)Cl O[C]1[CH][CH][C]([CH][CH]1)[N@]1[N][N][N][C]1SCC(=O)N1N=C(C[C@H]1C1=[CH][CH]=CO1)[C]1[CH][CH][C]([CH][CH]1)Cl O[C]1[CH][CH][C]([CH][CH]1)N2[N][N][N][C]2SCC(=O)N3N=C(C[C@H]3c4occc4)[C]5[CH][CH][C](Cl)[CH][CH]5 InChIKey=ZFUJQUWUCFKAIA-IBGZPJMESA-N InChI=1S/C22H17ClN6O3S/c23-15-5-3-14(4-6-15)18-12-19(20-2-1-11-32-20)29(25-18)21(31)13-33-22-24-26-27-28(22)16-7-9-17(30)10-8-16/h1-11,19,30H,12-13H2/t19-/m0/s1 InChI=1/C22H17ClN6O3S/c23-15-5-3-14(4-6-15)18-12-19(20-2-1-11-32-20)29(25-18)21(31)13-33-22-24-26-27-28(22)16-7-9-17(30)10-8-16/h1-11,19,30H,12-13H2/t19-/m0/s1 3355.4927341790 -2251.171235 1-A 26059.9499 124 413 537 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83347 -91.97332 -20.63542 -20.60933 -20.54471 -15.66945 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6.2226 5.7057 11.4763 12.3542 1.0690 1.0601 1.0941 1.0929 1.1068 1.0916 1.0900 1.0911 1.0908 1.0954 1.0958 1.0965 1.0963 1.0932 1.0997 1.1065 1.0669 0.0004 0.0010 0.0014 0.0025 0.0018 0.0035 0.0046 0.0092 0.0122 0.0290 0.0251 0.0513 0.0629 0.0381 0.0817 0.0612 0.1412 0.1411 0.2420 0.1893 0.2959 0.4683 0.3635 0.4055 0.5036 0.0764 0.6404 0.5163 0.6228 0.6791 0.3984 0.6259 0.3899 0.6762 0.8999 0.9696 0.7058 1.2153 0.9218 0.5669 0.6807 0.6211 0.7393 1.8742 2.0068 2.0344 2.0677 1.4146 2.0789 3.8337 1.4731 1.5427 1.5108 2.6049 5.0655 0.5576 2.9752 2.9587 0.6393 0.8394 1.0360 0.8699 0.7580 1.2008 2.9151 3.1366 0.8960 1.6673 1.2235 1.4326 0.9271 1.0510 0.9589 1.4725 2.7239 1.2651 3.1235 1.0658 2.1451 8.8648 2.4752 2.2080 1.8487 1.4804 2.2856 2.1672 7.8961 2.4937 5.2267 1.5852 3.4312 1.1745 1.3207 1.2331 1.1826 3.5263 1.8507 1.7145 2.4286 2.7081 4.0156 3.4172 3.2801 1.6702 2.1489 1.6999 2.1333 2.6490 3.5156 3.7243 16.1252 1.8618 4.3758 8.9153 5.2963 1.7869 18.3713 4.3061 7.7323 5.7377 11.7077 11.6476 10.2725 12.1453 11.1626 24.5154 27.2838 6.6027 6.7785 7.0263 7.0503 7.3138 7.2543 7.3502 7.3864 7.4227 7.4603 7.4902 7.5022 7.5319 7.6231 7.7289 7.9107 10.6402 1.0403 0.6053 0.2716 0.0602 0.9545 0.0723 0.5842 0.2824 0.5894 1.1706 0.1919 3.5646 1.0704 4.1351 4.0438 11.3161 1.0021 2.9601 4.3831 0.6291 3.9378 1.6872 0.8107 11.3827 2.6440 137.7882 6.4764 4.7951 3.5785 7.5239 0.9450 8.3656 0.3282 3.2118 60.4010 0.4329 2.9318 18.7515 4.3043 9.9934 10.2313 21.7275 8.4137 2.3582 25.9660 2.1681 0.3580 17.5266 75.1486 2.1387 6.3452 3.5492 5.7081 34.3170 5.4026 54.2861 4.1151 4.1725 11.0571 49.8105 50.9276 64.0275 25.0815 7.2036 1.2684 10.2846 1.7382 20.7369 12.1112 23.4212 0.6537 1.0819 0.6211 9.9343 9.2700 13.4483 24.3170 0.3546 6.6622 3.1030 40.4238 18.5735 18.1835 13.9660 25.8736 65.6730 50.1503 79.6800 62.2057 9.6809 5.4368 24.5883 12.7420 16.9806 1.3498 58.8354 7.8588 160.6375 116.4697 14.3348 62.9713 182.4586 8.4890 6.2526 25.8475 41.1927 5.4455 99.2159 4.5838 42.8209 42.8087 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 11008.3108 39404.8965 48235.9699 0.99997 -0.00710 0.00168 0.00710 0.99997 0.00209 -0.00169 -0.00207 1.00000 1 0.00787 0.00220 0.00180 0.16394 0.04580 0.03741 12.15 23.74 29.62 33.75 37.00 50.80 56.11 62.42 73.22 107.23 128.71 138.22 155.91 169.37 208.94 232.02 259.89 313.31 323.24 357.75 363.87 379.47 414.37 440.89 464.98 488.07 534.49 544.41 577.02 593.65 655.25 665.94 671.98 697.23 702.79 746.45 768.28 786.06 799.25 875.27 897.73 898.32 945.89 960.99 991.89 1000.46 1007.03 1068.79 1125.49 1138.26 1142.34 1146.13 1148.22 1159.49 1167.32 1239.13 1281.71 1306.98 1317.89 1349.65 1353.68 1364.16 1369.42 1376.06 1389.96 1403.77 1453.29 1459.57 1463.94 1526.26 1540.58 1560.99 1574.34 1576.97 1588.81 1593.05 1594.24 1605.05 1611.40 1624.63 1654.64 1655.35 1726.24 1726.99 1731.23 1742.93 1744.17 1786.43 1833.53 1837.21 1850.01 1857.68 1873.14 1876.44 1883.78 1919.63 1929.45 1959.57 1987.68 1996.62 2030.64 2037.97 2048.56 2085.64 2104.55 2118.63 2152.03 2167.91 2243.57 2245.67 2278.18 2284.72 2306.15 2328.41 2331.13 2350.18 2406.25 2418.55 2454.92 2459.51 2536.11 2584.30 2600.81 2618.69 2621.79 2739.60 2785.57 4658.48 4739.84 4750.06 4760.81 4818.44 4832.15 4867.51 4877.05 4889.62 4891.81 4900.53 4902.92 4913.22 4949.85 4969.21 5011.96 5919.59 0.397170 0.423855 0.424799 0.332085 -2250.774065 -2250.747380 -2250.746436 -2250.839150 3.109643D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE c1cc(oc1)[C@@H]2CC(=NN2C(=O)CSc3nnnn3c4ccc(cc4)O)c5ccc(cc5)Cl C12528694 RHF 6-31G(d) (6D,10F) C1 480.077138 |X|Y|Z| 72.994838 27.609294 141.313230 65.792556 30 6 7 8 16 22 6 1 1 |36.858105| |13.224083|36.858105| |8.578295|14.226617|36.858105| |8.627478|8.633160|14.117625|73.516695| |14.238207|8.601060|8.775998|25.164413|36.858105| |5.141601|7.337715|12.744193|13.957325|5.336235|36.858105| |4.663231|6.941922|9.077532|10.259692|4.467023|17.648226|0.500000| |4.121758|5.074339|7.490838|11.661577|4.567066|12.337807|0.240829|36.858105| 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|1.885108|2.050060|2.097032|3.480834|1.848068|2.219391|0.062625|1.966706|2.075511|3.253532|3.482597|3.097412|5.680726|3.619209|38.151898|5.878725|5.966981|5.901409|7.514826|10.636896|13.735694|7.935269|6.876807|7.956927|13.812390|36.858105| |1.598219|1.684121|1.662694|2.799478|1.542530|1.687399|0.047716|1.512389|1.550931|2.340599|2.507434|2.118455|3.986564|2.277153|20.682180|2.934077|3.400846|3.462030|4.089585|4.686261|4.636430|5.225644|7.947701|14.148271|8.152540|5.288948|73.516695| |2.857668|3.138611|4.021112|7.477603|3.273371|4.990758|0.115676|7.194499|12.905898|10.832742|7.272427|4.010706|5.867349|3.789527|19.803615|2.609858|3.848552|3.301659|2.922328|3.011000|1.951060|1.784410|1.606973|1.564584|1.674052|1.875445|2.529493|36.858105| |2.504515|2.693873|3.321056|6.233189|2.849406|3.936290|0.094235|4.875736|7.638443|9.084291|6.156434|3.686985|5.368024|3.788790|19.921852|2.753654|4.221080|3.646081|3.151573|3.174834|2.019959|1.846474|1.645799|1.588309|1.695420|1.915459|2.553395|13.652989|36.858105| |2.166247|2.285860|2.723053|5.136470|2.443414|3.104340|0.076706|3.766029|5.062909|6.126919|4.642325|2.913791|4.407258|3.015565|16.829321|2.381977|3.656001|3.277805|2.852110|2.822752|1.813109|1.674079|1.502842|1.449982|1.538098|1.721848|2.346872|7.900409|13.816130|36.858105| |2.084853|2.187695|2.578411|4.864882|2.343010|2.901919|0.072610|3.622539|4.483842|5.155994|4.115341|2.574079|3.992579|2.576946|14.772839|2.058191|3.084279|2.798452|2.485165|2.475211|1.618657|1.504258|1.366709|1.326870|1.403912|1.553083|2.166696|6.870973|7.978058|13.736312|36.858105| |2.268664|2.398287|2.856122|5.370557|2.553984|3.240285|0.080820|4.299187|5.057238|5.395754|4.384436|2.667648|4.171937|2.569476|14.688410|1.992097|2.924403|2.629742|2.364743|2.391157|1.579941|1.467889|1.342244|1.310946|1.389453|1.528924|2.148904|7.890501|6.868634|7.913554|13.810134|36.858105| |2.669015|2.886328|3.576520|6.675092|3.032207|4.232903|0.102341|6.255768|7.653127|7.126034|5.603268|3.228790|4.966187|3.005394|16.637579|2.197996|3.195679|2.812838|2.530463|2.597521|1.713251|1.581735|1.442600|1.411847|1.503647|1.661501|2.306049|13.721960|7.951648|6.881003|7.988051|13.743428|36.858105| |1.769737|1.831688|2.095723|3.940457|1.962723|2.295638|0.058731|2.736002|3.180719|3.847439|3.228820|2.093083|3.320068|2.117642|12.614306|1.785633|2.669256|2.485494|2.226876|2.192356|1.446593|1.356196|1.240510|1.204202|1.266554|1.389581|1.978669|4.220991|4.776612|7.037577|10.944328|7.049423|4.775574|448.794386| |17.803543|8.436454|5.845503|10.450021|8.834179|4.034365|0.105906|3.363706|2.910838|4.008176|4.701687|3.293350|6.290379|2.720293|17.746444|2.095411|2.712194|2.406251|2.340951|2.569041|1.836470|1.782590|1.697755|1.666219|1.710498|1.794657|2.789167|2.465431|2.200165|1.937171|1.874407|2.024864|2.332894|12.993782|0.500000| |8.433491|17.804896|8.847756|10.458151|5.854819|6.359449|0.193041|4.459065|3.577279|5.019886|6.594711|4.676411|9.890949|3.443836|22.070645|2.448863|3.109273|2.691862|2.616693|2.934744|2.091502|1.960146|1.856179|1.863978|1.976777|2.099835|3.090048|2.832844|2.459873|2.108116|2.022631|2.207941|2.625081|13.740487|0.192699|0.500000| |8.617522|5.815424|6.034697|16.493965|17.836978|4.274108|0.100948|3.926369|3.586631|4.806163|5.205964|3.385485|5.844314|2.908451|17.754709|2.181929|2.932522|2.589699|2.454570|2.633518|1.822809|1.767299|1.644485|1.582208|1.622134|1.737364|2.613097|3.104170|2.760209|2.410780|2.321645|2.508204|2.911794|15.789304|0.195194|0.123076|0.500000| 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