60193687 -OEChem-05072405452D 65 68 0 1 0 0 0 0 0999 V2000 2.8660 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.0000 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 8.4939 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -2.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8047 0.0000 C 0 0 1 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 6.4103 0.8047 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 6.7210 -1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.8660 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 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -1.9615 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 2.0000 2.5000 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 2.0000 3.5000 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 8.9939 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 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 5.4641 -2.5000 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 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 -0.9009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 -1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 -2.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 -1.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -1.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.6077 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 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 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 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 9.5309 1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4570 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 -0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8969 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 -3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 1 0 0 0 2 14 1 0 0 0 0 4 18 1 0 0 0 0 4 63 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 6 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 27 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 60193687 > 1 > 712 > 6 > 1 > 6 > AAADcfB7MABAEAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgRASAABrCjh3gYygJMIEgKoAyVyVEDCgCAnAiQImCG4ZPgIcPLA1bGUYQhmhgDIy5eY2fOOgAAAEAAAAAAAAAAgAAAAAAAAAAAAAA== > [(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidyl)methanone > [(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone > [(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone > [(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone > [(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-yl-methanone > [(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidino-methanone > InChI=1S/C25H32BrN3O3S/c1-25(2,3)33(32)29-16-18-15-20(24(31)28-11-5-4-6-12-28)27-23(22(18)21(29)10-13-30)17-8-7-9-19(26)14-17/h7-9,14-15,21,30H,4-6,10-13,16H2,1-3H3/t21-,33-/m1/s1 > COCCSLPNLJVDOL-GSTQUKTASA-N > 3.5 > 533.13478 > C25H32BrN3O3S > 534.5 > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)Br)C(=O)N4CCCCC4 > CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC(=CC=C3)Br)C(=O)N4CCCCC4 > 93 > 533.13478 > 0 > 33 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 12 8 10 15 8 12 16 8 16 17 8 2 6 5 28 29 8 28 30 8 29 31 8 30 32 8 31 33 8 32 33 8 8 15 8 8 17 8 9 13 6 $$$$