Version2.1 2021-01-13T21:44:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 07-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1CCc2c(cc(s2)C(=O)NNC(=O)CN3C(=O)[C@](NC3=O)(C)c4ccc(cc4)F)C1 C27329934 RHF 6-31G(d) (6D,7F) C[C@H]1CCc2c(cc(s2)C(=O)NNC(=O)CN3C(=O)[C@](NC3=O)(C)c4ccc(cc4)F)C1 C01[X(C22H23F1N4O4S1)] 159 C1 530 O=C(CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1)F)NNC(=O)c1sc2c(c1)C[C@H](CC2)C O=C(CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1)F)NNC(=O)c1sc2c(c1)C[C@H](CC2)C C[C@H]1CCc2sc(cc2C1)C(=O)NNC(=O)CN3C(=O)N[C@](C)(C3=O)c4ccc(F)cc4 InChIKey=UGOTVIMCXCVMQU-YTEVENLXSA-N InChI=1S/C22H23FN4O4S/c1-12-3-8-16-13(9-12)10-17(32-16)19(29)26-25-18(28)11-27-20(30)22(2,24-21(27)31)14-4-6-15(23)7-5-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,24,31)(H,25,28)(H,26,29)/t12-,22-/m0/s1 InChI=1/C22H23FN4O4S/c1-12-3-8-16-13(9-12)10-17(32-16)19(29)26-25-18(28)11-27-20(30)22(2,24-21(27)31)14-4-6-15(23)7-5-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,24,31)(H,25,28)(H,26,29)/t12-,22-/m0/s1/f/h24-26H C[C@H]1CCc2c(cc(s2)C(=O)NNC(=O)CN3C(=O)[C@](NC3=O)(C)c4ccc(cc4)F)C1 C01[X(C22H23F1N4O4S1)] 159 C01 530 O=C(CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1)F)NNC(=O)c1sc2c(c1)C[C@H](CC2)C O=C(CN1C(=O)N[C@@](C1=O)(C)[C]1[CH][CH][C]([CH][CH]1)F)NNC(=O)C1=[CH][C]2=C(S1)CC[C@@H](C2)C C[C@H]1CCc2sc(cc2C1)C(=O)NNC(=O)CN3C(=O)N[C@@](C)([C]4[CH][CH][C](F)[CH][CH]4)C3=O InChIKey=UGOTVIMCXCVMQU-YTEVENLXSA-N InChI=1S/C22H23FN4O4S/c1-12-3-8-16-13(9-12)10-17(32-16)19(29)26-25-18(28)11-27-20(30)22(2,24-21(27)31)14-4-6-15(23)7-5-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,24,31)(H,25,28)(H,26,29)/t12-,22-/m0/s1 InChI=1/C22H23FN4O4S/c1-12-3-8-16-13(9-12)10-17(32-16)19(29)26-25-18(28)11-27-20(30)22(2,24-21(27)31)14-4-6-15(23)7-5-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,24,31)(H,25,28)(H,26,29)/t12-,22-/m0/s1/f/h24-26H 3248.0600044210 -1860.756555 1-A 23937.6289 120 410 530 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2326.03 2340.33 2351.12 2354.17 2361.03 2364.50 2365.65 2369.65 2375.11 2408.88 2443.52 2500.63 2578.07 2586.41 2622.12 2822.02 2865.25 2894.92 2951.69 4570.51 4582.46 4596.23 4602.50 4606.35 4632.51 4643.91 4657.80 4669.25 4688.40 4695.07 4699.11 4726.67 4778.85 4778.95 4884.24 4886.90 4910.87 4912.00 4917.16 5559.99 5573.16 5595.06 0.466834 0.494698 0.495642 0.403037 -1860.289721 -1860.261857 -1860.260913 -1860.353518 3.105987D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE C[C@H]1CCc2c(cc(s2)C(=O)NNC(=O)CN3C(=O)[C@](NC3=O)(C)c4ccc(cc4)F)C1 C27329934 RHF 6-31G(d) (6D,10F) C1 458.142405 |X|Y|Z| 137.399746 60.475504 37.438607 67.758176 25 6 7 16 20 4 1 |36.858105| |12.465027|36.858105| |8.919773|17.490731|0.500000| |7.514853|12.417946|0.247910|36.858105| |4.887081|7.494217|0.195323|12.423588|36.858105| |4.404296|6.702186|0.174735|7.654137|12.663424|36.858105| |4.928717|7.555215|0.186770|6.698793|7.522123|14.116680|36.858105| 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