54649887 -OEChem-04252402162D 68 71 0 1 0 0 0 0 0999 V2000 4.5981 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -0.0000 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 10.2260 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7422 -2.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.8047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7260 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7549 -0.9009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6798 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 -1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -2.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0454 -1.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4521 -1.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2629 1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0360 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1890 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 -0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6289 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4020 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3489 -3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 6 0 0 0 2 19 1 0 0 0 0 4 24 1 0 0 0 0 4 66 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 21 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 1 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 22 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 24 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 54649887 > 1 > 727 > 6 > 2 > 7 > AAADcfB7MABAEAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBwAAAHgRQSAABrCjh3gYygJLIEgKoAyVyVEDCgCAnAiQImKG4ZPgIcPLA1bGUYQhmlgDIy5eY2fOOgAAAEAAAAAAAAAAgAAAAAAAAAAAAAA== > (3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > InChI=1S/C26H34BrN3O3S/c1-26(2,3)34(33)30-16-18-15-21(25(32)28-20-10-5-4-6-11-20)29-24(23(18)22(30)12-13-31)17-8-7-9-19(27)14-17/h7-9,14-15,20,22,31H,4-6,10-13,16H2,1-3H3,(H,28,32)/t22-,34-/m0/s1 > GOUONEUIFNIXIX-RIPCNWKXSA-N > 4.3 > 547.15043 > C26H34BrN3O3S > 548.5 > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)Br)C(=O)NC4CCCCC4 > CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)Br)C(=O)NC4CCCCC4 > 102 > 547.15043 > 0 > 34 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 12 8 10 21 8 12 22 8 2 6 6 22 23 8 29 30 8 29 31 8 30 32 8 31 33 8 32 34 8 33 34 8 8 21 8 8 23 8 9 14 5 $$$$