56835577 -OEChem-04232421382D 77 81 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 2.0000 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7422 -2.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 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 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.5547 0.0000 C 0 0 2 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 8.1424 1.0547 0.0000 C 0 0 0 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 8.4530 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 1.1160 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 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 -1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7260 1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 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 3.7320 2.7500 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 3.7320 3.7500 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 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2500 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 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 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 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 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 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7549 -0.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6798 1.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 1.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 -1.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -2.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0454 -1.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4521 -1.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2629 1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0360 2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1890 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 0.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6289 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4020 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 1.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3489 -2.7898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 38 1 0 0 0 0 4 18 1 0 0 0 0 4 68 1 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 19 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 1 0 0 0 10 41 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 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 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 23 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 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 22 57 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 2 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 56835577 > 1 > 894 > 8 > 1 > 7 > AAADcfB7sQBAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB0AAAHwQASAAADCjh3g4ygJMIEgKoAyVyVEDCgCAnAiAImCG4ZNgIcPLA1bGUYQhmhgDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA== > [(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone > [(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone > [(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone > [(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone > [(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone > [(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazino)methanone > InChI=1S/C31H37FN4O3S/c1-31(2,3)40(39)36-20-24-19-26(30(38)35-14-12-34(4)13-15-35)33-29(28(24)27(36)11-16-37)23-9-5-7-21(17-23)22-8-6-10-25(32)18-22/h5-10,17-19,27,37H,11-16,20H2,1-4H3/t27-,40?/m0/s1 > BKCTXULBENSKFX-OVCFAJSKSA-N > 3.5 > 564.25704039 > C31H37FN4O3S > 564.7 > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)N5CCN(CC5)C > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)N5CCN(CC5)C > 96.2 > 564.25704039 > 0 > 40 > 1 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 1 15 3 10 14 5 11 13 8 11 16 8 13 17 8 17 19 8 23 29 8 23 30 8 29 32 8 30 33 8 32 34 8 33 34 8 35 36 8 35 37 8 36 38 8 37 39 8 38 40 8 39 40 8 7 16 8 7 19 8 $$$$