60191820 -OEChem-05062408362D 90 94 0 1 0 0 0 0 0999 V2000 9.7260 -0.2500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 10.2260 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7422 -3.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.0547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 -2.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7260 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7549 -1.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6798 0.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 -2.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -2.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0454 -2.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4521 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2629 1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0360 2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1890 1.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 -0.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6289 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4020 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 0.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3489 -3.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -6.2131 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 15 1 0 0 0 0 3 19 1 0 0 0 0 3 75 1 0 0 0 0 4 27 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 16 1 0 0 0 0 7 18 2 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 29 1 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 14 1 6 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 27 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 25 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 33 2 0 0 0 0 30 73 1 0 0 0 0 31 34 1 0 0 0 0 31 74 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 33 40 1 0 0 0 0 34 35 2 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 36 38 1 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 41 2 0 0 0 0 38 80 1 0 0 0 0 39 41 1 0 0 0 0 39 81 1 0 0 0 0 40 42 3 0 0 0 0 41 82 1 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 > 60191820 > 1 > 1070 > 8 > 1 > 10 > AAADcfB/sABAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB0AAAHgQASAAADCjh3gYygJMIEgLoEyVyVEjCgCAnAiAImCG4ZNgIcPLA1bGUYQhmhgDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA== > (4-benzylpiperazin-1-yl)-[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone > [(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone > (4-benzylpiperazin-1-yl)-[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone > (4-benzylpiperazin-1-yl)-[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone > [(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[4-(phenylmethyl)piperazin-1-yl]methanone > (4-benzylpiperazino)-[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone > InChI=1S/C36H45N5O3S/c1-36(2,3)45(44)41-26-30-24-31(35(43)40-20-18-39(19-21-40)25-28-11-7-6-8-12-28)37-34(33(30)32(41)16-22-42)29-15-9-13-27(23-29)14-10-17-38(4)5/h6-9,11-13,15,23-24,32,42H,16-22,25-26H2,1-5H3/t32-,45?/m1/s1 > UDEBIIHWNJZAPK-WMJXIWTJSA-N > 3.5 > 627.32431149 > C36H45N5O3S > 627.8 > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)N4CCN(CC4)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)N4CCN(CC4)CC5=CC=CC=C5 > 99.4 > 627.32431149 > 0 > 45 > 1 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 1 15 3 10 14 6 11 13 8 11 16 8 13 17 8 17 18 8 28 30 8 28 31 8 30 33 8 31 34 8 32 36 8 32 37 8 33 35 8 34 35 8 36 38 8 37 39 8 38 41 8 39 41 8 7 16 8 7 18 8 $$$$