Version2.1 2020-12-26T01:55:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 20-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5Cl 683479 CHEMBL1209674 RHF 6-31G(d) (6D,7F) C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5Cl C01[X(C25H19Cl1N4O2S1)] 150 C1 541 NC(=O)c1sc(cc1O[C@@H](c1ccccc1Cl)C)n1cnc2c1ccc(c2)c1ccncc1 NC(=O)c1sc(cc1O[C@@H](c1ccccc1Cl)C)n1cnc2c1ccc(c2)c1ccncc1 C[C@@H](Oc1cc(sc1C(N)=O)n2cnc3cc(ccc23)c4ccncc4)c5ccccc5Cl InChIKey=RTDGHNXXZKSIDE-OAHLLOKOSA-N InChI=1S/C25H19ClN4O2S/c1-15(18-4-2-3-5-19(18)26)32-22-13-23(33-24(22)25(27)31)30-14-29-20-12-17(6-7-21(20)30)16-8-10-28-11-9-16/h2-15H,1H3,(H2,27,31)/t15-/m1/s1 InChI=1/C25H19ClN4O2S/c1-15(18-4-2-3-5-19(18)26)32-22-13-23(33-24(22)25(27)31)30-14-29-20-12-17(6-7-21(20)30)16-8-10-28-11-9-16/h2-15H,1H3,(H2,27,31)/t15-/m1/s1/f/h27H2 C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5Cl C01[X(C25H19Cl1N4O2S1)] 150 C01 541 NC(=O)c1sc(cc1O[C@@H](c1ccccc1Cl)C)n1cnc2c1ccc(c2)c1ccncc1 NC(=O)C1=[C]([CH]=[C](S1)N1C=[N][C]2[C]1[CH][CH][C]([CH]2)[C]1[CH][CH][N][CH][CH]1)O[C@@H]([C]1[CH][CH][CH][CH][C]1Cl)C C[C@@H](Oc1cc(sc1C(N)=O)N2C=N[C]3[CH][C]([CH][CH][C]23)[C]4[CH][CH][N][CH][CH]4)[C]5[CH][CH][CH][CH][C]5Cl InChIKey=RTDGHNXXZKSIDE-OAHLLOKOSA-N InChI=1S/C25H19ClN4O2S/c1-15(18-4-2-3-5-19(18)26)32-22-13-23(33-24(22)25(27)31)30-14-29-20-12-17(6-7-21(20)30)16-8-10-28-11-9-16/h2-15H,1H3,(H2,27,31)/t15-/m1/s1 InChI=1/C25H19ClN4O2S/c1-15(18-4-2-3-5-19(18)26)32-22-13-23(33-24(22)25(27)31)30-14-29-20-12-17(6-7-21(20)30)16-8-10-28-11-9-16/h2-15H,1H3,(H2,27,31)/t15-/m1/s1/f/h27H2 3412.9086539207 -2182.2933144 1-A 23689.9308 123 418 541 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83646 -92.00011 -20.60754 -20.53871 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