Version2.1 2020-12-15T15:31:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)CSc3nnc(s3)NCc4ccc(cc4)F)C C29742609 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)CSc3nnc(s3)NCc4ccc(cc4)F)C C01[X(C23H23F1N6O1S2)] 162 C1 549 O=C(Nc1c(C)nn(c1C)c1ccc(cc1)C)CSc1nnc(s1)NCc1ccc(cc1)F O=C(Nc1c(C)nn(c1C)c1ccc(cc1)C)CSc1nnc(s1)NCc1ccc(cc1)F Cc1ccc(cc1)n2nc(C)c(NC(=O)CSc3sc(NCc4ccc(F)cc4)nn3)c2C InChIKey=GYWPCTOXUDQWQM-UHFFFAOYSA-N InChI=1S/C23H23FN6OS2/c1-14-4-10-19(11-5-14)30-16(3)21(15(2)29-30)26-20(31)13-32-23-28-27-22(33-23)25-12-17-6-8-18(24)9-7-17/h4-11H,12-13H2,1-3H3,(H,25,27)(H,26,31) InChI=1/C23H23FN6OS2/c1-14-4-10-19(11-5-14)30-16(3)21(15(2)29-30)26-20(31)13-32-23-28-27-22(33-23)25-12-17-6-8-18(24)9-7-17/h4-11H,12-13H2,1-3H3,(H,25,27)(H,26,31)/f/h25-26H Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)CSc3nnc(s3)NCc4ccc(cc4)F)C C01[X(C23H23F1N6O1S2)] 162 C01 549 O=C(Nc1c(C)nn(c1C)c1ccc(cc1)C)CSc1nnc(s1)NCc1ccc(cc1)F O=C(N[C]1[C]([N][N@@]([C]1C)[C]1[CH][CH][C]([CH][CH]1)C)C)CSc1nnc(s1)NC[C]1[CH][CH][C]([CH][CH]1)F C[C]1[CH][CH][C]([CH][CH]1)N2[N][C](C)[C](NC(=O)CSc3sc(NC[C]4[CH][CH][C](F)[CH][CH]4)nn3)[C]2C InChIKey=GYWPCTOXUDQWQM-UHFFFAOYSA-N InChI=1S/C23H23FN6OS2/c1-14-4-10-19(11-5-14)30-16(3)21(15(2)29-30)26-20(31)13-32-23-28-27-22(33-23)25-12-17-6-8-18(24)9-7-17/h4-11H,12-13H2,1-3H3,(H,25,27)(H,26,31) InChI=1/C23H23FN6OS2/c1-14-4-10-19(11-5-14)30-16(3)21(15(2)29-30)26-20(31)13-32-23-28-27-22(33-23)25-12-17-6-8-18(24)9-7-17/h4-11H,12-13H2,1-3H3,(H,25,27)(H,26,31)/f/h25-26H 3198.5672077812 -2180.3432423 1-A 44067.4000 126 423 549 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99441 -91.97098 -26.31536 -20.53976 -15.63872 -15.60263 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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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3474.7164 80196.4581 81552.7884 0.99999 -0.00340 -0.00155 0.00346 0.99933 0.03646 0.00142 -0.03647 0.99933 1 0.02493 0.00108 0.00106 0.51939 0.02250 0.02213 10.09 17.50 23.63 29.87 35.40 38.87 52.08 58.44 71.20 78.98 90.12 102.85 129.55 137.71 150.13 168.50 201.22 219.76 247.60 253.31 262.75 281.05 304.40 341.83 369.55 405.35 426.53 448.76 475.83 524.82 526.62 556.55 566.40 579.73 597.61 645.51 665.79 670.03 671.83 674.31 693.37 698.92 764.45 787.34 804.23 877.99 894.88 915.44 919.36 930.67 961.85 986.16 998.90 1001.95 1006.78 1057.06 1071.51 1107.42 1122.34 1145.40 1149.41 1179.13 1204.30 1236.08 1278.48 1300.47 1344.02 1346.30 1346.71 1363.75 1367.34 1386.63 1472.29 1518.47 1529.52 1553.41 1561.63 1565.71 1578.71 1581.81 1583.56 1604.78 1607.74 1636.36 1649.18 1668.35 1682.11 1682.66 1689.62 1689.94 1705.43 1724.02 1791.46 1824.30 1844.10 1854.70 1861.53 1869.66 1875.88 1877.00 1908.32 1916.92 1948.42 1956.76 1991.58 1999.30 2065.40 2085.91 2108.67 2137.55 2199.80 2202.07 2248.00 2255.86 2256.89 2265.81 2272.29 2305.25 2322.99 2341.48 2342.46 2347.62 2349.15 2361.09 2370.89 2395.04 2408.70 2415.39 2445.80 2459.63 2461.42 2479.08 2531.23 2556.78 2581.03 2591.20 2624.16 2626.09 2836.07 4609.94 4611.37 4635.73 4643.71 4685.31 4686.07 4697.19 4722.37 4735.23 4737.45 4759.33 4759.75 4770.77 4829.70 4838.84 4845.64 4857.52 4882.61 4893.83 4894.51 4899.32 5521.55 5549.68 0.466288 0.496665 0.497610 0.395786 -2179.876954 -2179.846577 -2179.845633 -2179.947456 3.415160D-04 MUNgauss RevisionA2.0 retrievium 15-Dec-2020 DUDE Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)CSc3nnc(s3)NCc4ccc(cc4)F)C C29742609 RHF 6-31G(d) (6D,10F) C1 482.135881 |X|Y|Z| 204.451963 39.151800 27.091333 60.079244 28 6 7 16 20 6 2 |36.858105| |12.608595|36.858105| |7.552141|13.668309|36.858105| |5.014004|7.878804|13.807116|36.858105| 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|4.087549|5.615463|8.906867|17.749892|8.940268|5.662820|4.967069|9.868775|5.070361|4.323012|4.938510|9.460250|3.936103|4.517869|2.799222|4.903991|2.344797|14.256034|1.763807|2.398937|2.142163|1.468838|10.879220|1.812349|1.281393|1.164868|1.101745|1.021688|0.998412|1.042618|1.127431|2.101600|4.135978|0.108281|0.095830|0.108011|0.215628|0.500000| |4.083527|5.627203|4.969657|5.652011|8.932651|17.736664|8.908553|9.733368|6.364519|4.588442|4.254158|6.905440|3.251233|4.969332|3.494363|7.019551|2.748424|17.875377|2.064470|2.667322|2.339502|1.644460|12.827527|2.006779|1.375978|1.249948|1.170825|1.085199|1.067741|1.124587|1.219718|2.243155|6.513407|0.099451|0.112883|0.099346|0.107784|0.124462|0.500000| |6.971138|8.922817|5.664446|4.964012|5.661616|8.950609|17.709719|5.683428|3.678954|2.966524|2.899810|4.656148|2.408337|3.427619|2.420820|4.677414|2.041890|13.638215|1.644911|2.145321|1.929668|1.368514|10.533593|1.701323|1.177225|1.085023|1.022774|0.957671|0.946755|0.993870|1.066396|2.005571|3.856819|0.151563|0.221537|0.151983|0.124263|0.107756|0.216255|0.500000| |1.991714|2.352830|2.571560|3.123371|3.500265|3.019441|2.509049|6.232012|4.636616|6.482301|8.902829|8.173077|17.554382|8.137942|4.980026|7.995104|4.101258|22.738002|2.730368|3.734346|3.183683|2.126561|15.836656|2.529561|1.770728|1.555127|1.475836|1.333236|1.270968|1.317053|1.453362|2.628067|3.491929|0.054049|0.052592|0.052183|0.065777|0.091763|0.085870|0.063461|0.500000| |2.187832|2.606698|2.963949|3.679920|3.895200|3.194231|2.688699|6.733233|4.419376|5.493787|8.973813|10.183695|17.609608|6.139221|3.692755|6.130362|3.106555|17.933927|2.214063|3.049229|2.672716|1.799788|13.242725|2.183001|1.546157|1.378130|1.314995|1.200152|1.149349|1.187907|1.298452|2.394551|3.285258|0.060165|0.056661|0.057199|0.076767|0.113521|0.086597|0.066520|0.300520|0.500000| |2.000632|2.362968|2.665910|3.289333|3.510938|2.907612|2.448427|6.236750|4.610575|6.387264|8.872692|8.251057|17.534221|7.939120|4.377453|6.685867|3.782586|20.335673|2.549168|3.609799|3.114953|2.045781|14.781489|2.451126|1.745635|1.533816|1.453177|1.314119|1.255181|1.302592|1.437023|2.597006|3.474544|0.054203|0.052082|0.053259|0.069366|0.101691|0.079890|0.061097|0.301872|0.300976|0.500000| 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