Version2.1 2020-12-26T06:24:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 10-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c2ccccc2[nH]1)C(=O)C(=O)NCCSc3c4ccccc4[nH]c3c5ccccc5 C09414744 RHF 6-31G(d) (6D,7F) Cc1c(c2ccccc2[nH]1)C(=O)C(=O)NCCSc3c4ccccc4[nH]c3c5ccccc5 C01[X(C27H23N3O2S1)] 162 C1 545 O=C(C(=O)c1c(C)[nH]c2c1cccc2)NCCSc1c([nH]c2c1cccc2)c1ccccc1 O=C(C(=O)c1c(C)[nH]c2c1cccc2)NCCSc1c([nH]c2c1cccc2)c1ccccc1 Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCSc3c([nH]c4ccccc34)c5ccccc5 InChIKey=BLUREMKXMFHNBW-UHFFFAOYSA-N InChI=1S/C27H23N3O2S/c1-17-23(19-11-5-7-13-21(19)29-17)25(31)27(32)28-15-16-33-26-20-12-6-8-14-22(20)30-24(26)18-9-3-2-4-10-18/h2-14,29-30H,15-16H2,1H3,(H,28,32) InChI=1/C27H23N3O2S/c1-17-23(19-11-5-7-13-21(19)29-17)25(31)27(32)28-15-16-33-26-20-12-6-8-14-22(20)30-24(26)18-9-3-2-4-10-18/h2-14,29-30H,15-16H2,1H3,(H,28,32)/f/h28H Cc1c(c2ccccc2[nH]1)C(=O)C(=O)NCCSc3c4ccccc4[nH]c3c5ccccc5 C01[X(C27H23N3O2S1)] 162 C01 545 O=C(C(=O)c1c(C)[nH]c2c1cccc2)NCCSc1c([nH]c2c1cccc2)c1ccccc1 O=[C]([NH]CCS[C]1=C(N[C]2[C]1[CH][CH][CH][CH]2)[C]1[CH][CH][CH][CH][CH]1)C(=O)[C]1[C](C)N[C]2[C]1[CH][CH][CH][CH]2 C[C]1N[C]2[CH][CH][CH][CH][C]2[C]1C(=O)C(=O)NCCSC3=C(N[C]4[CH][CH][CH][CH][C]34)[C]5[CH][CH][CH][CH][CH]5 InChIKey=BLUREMKXMFHNBW-UHFFFAOYSA-N InChI=1S/C27H23N3O2S/c1-17-23(19-11-5-7-13-21(19)29-17)25(31)27(32)28-15-16-33-26-20-12-6-8-14-22(20)30-24(26)18-9-3-2-4-10-18/h2-14,29-30H,15-16H2,1H3,(H,28,32) InChI=1/C27H23N3O2S/c1-17-23(19-11-5-7-13-21(19)29-17)25(31)27(32)28-15-16-33-26-20-12-6-8-14-22(20)30-24(26)18-9-3-2-4-10-18/h2-14,29-30H,15-16H2,1H3,(H,28,32)/f/h28H 3146.5085464359 -1746.467934 1-A 24383.8425 119 426 545 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.93350 -20.55820 -20.53607 -15.61835 -15.60837 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|17.671084|8.864451|6.520324|4.520445|3.461655|2.895756|2.862701|3.356355|4.379707|7.908045|0.147815|5.888238|7.801286|6.477111|13.302626|6.596114|4.102808|4.203366|22.358638|3.008531|3.097208|3.302667|3.040984|2.697985|2.578048|2.743079|3.461940|0.063610|2.654645|2.375513|2.285799|2.035493|1.897458|1.946747|2.161629|0.304131|0.301531|0.500000| |3.396224|4.518903|6.422965|8.863236|17.779095|8.920405|5.609245|4.889450|5.639283|5.922270|0.099245|6.259893|13.642315|4.230881|6.392642|5.126323|2.949568|2.562106|14.846664|1.876733|1.783493|1.786590|1.647926|1.534119|1.529877|1.642597|2.227930|0.042672|1.761523|1.736632|1.715933|1.652999|1.612447|1.629251|1.689123|0.087497|0.083979|0.091012|0.500000| 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