Version2.0 2020-08-08T16:41:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2c(cc1c3ccncc3)n(cc(c2=O)C(=O)N)c4ccc(cc4Cl)O C27306749 RHF 6-31G(d) (6D,7F) c1cc2c(cc1c3ccncc3)n(cc(c2=O)C(=O)N)c4ccc(cc4Cl)O C01[X(C21H14Cl1N3O3)] 120 C1 452 Oc1ccc(c(c1)Cl)n1cc(C(=O)N)c(=O)c2c1cc(cc2)c1ccncc1 Oc1ccc(c(c1)Cl)n1cc(C(=O)N)c(=O)c2c1cc(cc2)c1ccncc1 NC(=O)C1=CN(c2ccc(O)cc2Cl)c3cc(ccc3C1=O)c4ccncc4 InChIKey=CLRFYTGANQZOBS-UHFFFAOYSA-N InChI=1S/C21H14ClN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28) InChI=1/C21H14ClN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28)/f/h23H2 c1cc2c(cc1c3ccncc3)n(cc(c2=O)C(=O)N)c4ccc(cc4Cl)O C01[X(C21H14Cl1N3O3)] 120 C01 452 Oc1ccc(c(c1)Cl)n1cc(C(=O)N)c(=O)c2c1cc(cc2)c1ccncc1 O=[C]([NH2])C1=CN([C]2[C]([CH][CH][C]([CH]2)[C]2[CH][CH][N][CH][CH]2)C1=O)[C]1[CH][CH][C]([CH][C]1Cl)O NC(=O)C1=CN([C]2[CH][CH][C](O)[CH][C]2Cl)[C]3[CH][C]([CH][CH][C]3C1=O)[C]4[CH][CH][N][CH][CH]4 InChIKey=CLRFYTGANQZOBS-UHFFFAOYSA-N InChI=1S/C21H14ClN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28) InChI=1/C21H14ClN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28)/f/h23H2 2598.3231980682 -1650.8471545 1-A 12031.9394 101 351 452 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.85319 -20.62783 -20.53602 -20.50400 -15.65290 -15.56980 -15.55929 -11.34488 -11.34215 -11.34160 -11.33554 -11.31856 -11.31668 -11.31069 -11.28208 -11.27777 -11.27737 -11.27625 -11.27538 -11.27261 -11.26317 -11.25493 -11.25469 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