60185657 -OEChem-05132415072D 95100 0 1 0 0 0 0 0999 V2000 12.4669 0.9001 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 12.9669 0.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 -2.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 1.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4669 0.9001 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3903 4.6026 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3390 2.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 0.4001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8833 0.0954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6070 -5.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9371 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 3.4001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8833 1.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9371 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -5.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 -5.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3684 4.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 -6.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 -6.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 3.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1940 -0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9669 1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 -4.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 5.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1725 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3390 1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4669 2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8329 1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1009 2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 5.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -3.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 -1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9371 -1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 6.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3390 -3.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9371 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -3.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 6.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4958 -0.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1594 -4.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 3.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4207 2.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6323 2.2718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 -5.1507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 -5.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9824 -5.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7260 -5.1507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8694 2.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 4.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 5.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -6.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -7.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 -7.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 -6.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 4.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5801 -0.9425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1734 -1.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -4.2075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 2.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 3.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 5.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 6.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7863 -0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1930 -0.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0038 2.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7769 3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9300 2.9422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5229 0.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3699 0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1429 1.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4109 2.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5639 2.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7909 1.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6681 -1.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4740 -1.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0898 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 4.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 7.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4740 -2.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -3.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 4.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 7.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 5.8945 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 0 0 0 0 1 23 1 0 0 0 0 3 29 1 0 0 0 0 3 88 1 0 0 0 0 4 30 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 12 7 1 6 0 0 0 7 30 1 0 0 0 0 7 72 1 0 0 0 0 8 24 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 22 1 6 0 0 0 9 48 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 10 49 1 0 0 0 0 11 14 1 0 0 0 0 11 24 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 26 2 0 0 0 0 15 19 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 20 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 21 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 29 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 31 1 0 0 0 0 25 36 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 28 1 0 0 0 0 26 71 1 0 0 0 0 27 35 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 30 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 31 37 1 0 0 0 0 31 38 2 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 36 42 3 0 0 0 0 37 39 2 0 0 0 0 37 86 1 0 0 0 0 38 43 1 0 0 0 0 38 87 1 0 0 0 0 39 42 1 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 40 89 1 0 0 0 0 41 46 2 0 0 0 0 41 90 1 0 0 0 0 43 44 2 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 45 47 2 0 0 0 0 45 93 1 0 0 0 0 46 47 1 0 0 0 0 46 94 1 0 0 0 0 47 95 1 0 0 0 0 M END > 60185657 > 1 > 1130 > 7 > 2 > 11 > AAADcfB/sABAAAAAAAAAAAAAAAAAAeLEAAA8YIAAAAAAAFgB0AAAHgQQSAAADSjh3gYygJPIEgLoEyVyVEjCgCAnAiAImKG4ZNgIcPLA1bGUYQhmlgDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA== > (3R)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3R)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3R)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3R)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3R)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(3R)-1-(phenylmethyl)pyrrolidin-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3R)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > InChI=1S/C39H48N4O3S/c1-39(2,3)47(46)43-26-32-24-34(38(45)40-33-19-21-42(27-33)25-30-13-5-4-6-14-30)41-37(36(32)35(43)20-22-44)31-18-10-17-29(23-31)16-9-15-28-11-7-8-12-28/h4-6,10,13-14,17-18,23-24,28,33,35,44H,7-8,11-12,15,19-22,25-27H2,1-3H3,(H,40,45)/t33-,35-,47?/m1/s1 > VUKKQKWUKXUOKX-WFOBDJQNSA-N > 6.4 > 652.34471258 > C39H48N4O3S > 652.9 > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CCC4CCCC4)C(=O)NC5CCN(C5)CC6=CC=CC=C6 > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CCC4CCCC4)C(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6 > 105 > 652.34471258 > 0 > 47 > 2 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 1 23 3 11 14 8 11 24 8 14 26 8 26 28 8 31 37 8 31 38 8 35 40 8 35 41 8 37 39 8 38 43 8 39 44 8 40 45 8 41 46 8 43 44 8 45 47 8 46 47 8 12 7 6 8 24 8 8 28 8 9 22 6 $$$$