60185629 -OEChem-05052412392D 90 94 0 1 0 0 0 0 0999 V2000 12.4669 0.3807 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 12.9669 -0.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 -2.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4669 0.3807 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3903 4.0831 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3390 2.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 -0.1193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 -5.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8833 -0.4240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9371 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 2.8807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8833 1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9371 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 2.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3684 3.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1940 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9669 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -0.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 4.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1725 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3390 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4669 2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8329 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1009 1.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 5.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 -2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9371 -2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 6.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 -3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9371 -3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 6.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3390 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -4.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 -4.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -6.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -6.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4958 -0.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 3.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4207 1.4947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6323 1.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 2.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8694 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 3.8752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 4.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 3.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 2.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5801 -1.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1734 -1.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 2.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 2.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 5.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 5.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7863 -1.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1930 -0.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0038 1.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7769 2.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9300 2.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5229 0.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3699 0.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1429 1.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4109 2.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5639 2.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7909 1.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6681 -1.8093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4740 -1.8093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0898 -2.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 3.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 6.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4740 -3.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 3.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 6.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -4.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 5.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -4.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -4.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -5.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -6.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 -6.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -6.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 -6.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 -5.5824 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 19 1 0 0 0 0 3 24 1 0 0 0 0 3 75 1 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 12 7 1 6 0 0 0 7 25 1 0 0 0 0 7 59 1 0 0 0 0 8 20 1 0 0 0 0 8 23 2 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 1 0 0 0 10 46 1 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 24 1 0 0 0 0 18 56 1 0 0 0 0 18 57 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 29 1 0 0 0 0 21 23 1 0 0 0 0 21 58 1 0 0 0 0 22 30 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 73 1 0 0 0 0 32 36 1 0 0 0 0 32 74 1 0 0 0 0 33 37 1 0 0 0 0 33 76 1 0 0 0 0 34 38 2 0 0 0 0 34 77 1 0 0 0 0 35 39 1 0 0 0 0 35 41 1 0 0 0 0 36 39 2 0 0 0 0 36 78 1 0 0 0 0 37 40 2 0 0 0 0 37 79 1 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 41 42 3 0 0 0 0 42 43 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 M END > 60185629 > 1 > 1080 > 8 > 2 > 11 > AAADcfB/sABAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB0AAAHgQQSAAADCjh3gYygJPIEgLoEyVyVEjCgCAnAiAImKG4ZNgIcPLA1bGUYQhmlgDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA== > (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-[(3R)-1-(phenylmethyl)pyrrolidin-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > InChI=1S/C36H45N5O3S/c1-36(2,3)45(44)41-24-29-22-31(35(43)37-30-16-19-40(25-30)23-27-11-7-6-8-12-27)38-34(33(29)32(41)17-20-42)28-15-9-13-26(21-28)14-10-18-39(4)5/h6-9,11-13,15,21-22,30,32,42H,16-20,23-25H2,1-5H3,(H,37,43)/t30-,32+,45?/m1/s1 > CDJDWUSDSOHWNB-YWJWNIMOSA-N > 3.8 > 627.32431149 > C36H45N5O3S > 627.8 > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)NC4CCN(C4)CC5=CC=CC=C5 > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5 > 108 > 627.32431149 > 0 > 45 > 2 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 1 19 3 10 18 5 11 14 8 11 20 8 14 21 8 21 23 8 29 31 8 29 32 8 30 33 8 30 34 8 31 35 8 32 36 8 33 37 8 34 38 8 35 39 8 36 39 8 37 40 8 38 40 8 12 7 6 8 20 8 8 23 8 $$$$