60189697 -OEChem-06201301192D 80 83 0 1 0 0 0 0 0999 V2000 10.5920 0.0000 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 11.0920 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6082 2.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.8047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2976 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5920 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9580 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6209 0.9009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2985 2.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7052 1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3181 1.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9114 1.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -5.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -5.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9160 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6890 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5360 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2680 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4950 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6480 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0551 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9020 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1289 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2149 3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 6 0 0 0 1 14 1 0 0 0 0 3 17 1 0 0 0 0 3 73 1 0 0 0 0 4 30 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 23 2 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 70 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 1 0 0 0 9 39 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 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 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 23 1 0 0 0 0 16 44 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 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 30 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 31 33 2 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 72 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 35 2 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 36 37 2 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 M END > 60189697 > 1 > 825 > 7 > 2 > 10 > AAADcfB7sABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgQQSAAADCjh3gYygJPIEgKoAyVyVEDCgCAnAiAImKG4ZNgIcPLA1bGUYQhmlgDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA== > (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidyl)ethyl]-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-piperidinoethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > InChI=1S/C30H42N4O3S/c1-5-10-22-11-9-12-23(19-22)28-27-24(21-34(26(27)13-18-35)38(37)30(2,3)4)20-25(32-28)29(36)31-14-17-33-15-7-6-8-16-33/h5,9-12,19-20,26,35H,6-8,13-18,21H2,1-4H3,(H,31,36)/b10-5+/t26-,38-/m1/s1 > BCCCQMXSZGHSME-OBEUDPDISA-N > 3.7 > 538.297762 > C30H42N4O3S > 538.74448 > CC=CC1=CC=CC(=C1)C2=C3C(N(CC3=CC(=N2)C(=O)NCCN4CCCCC4)S(=O)C(C)(C)C)CCO > C/C=C/C1=CC=CC(=C1)C2=C3[C@H](N(CC3=CC(=N2)C(=O)NCCN4CCCCC4)[S@](=O)C(C)(C)C)CCO > 105 > 538.297762 > 0 > 38 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 1 5 255 > 1 5 6 10 12 8 10 15 8 12 16 8 16 23 8 28 31 8 28 32 8 31 33 8 32 34 8 33 35 8 34 35 8 7 15 8 7 23 8 9 13 5 $$$$