60193607 -OEChem-04262418552D 67 70 0 1 0 0 0 0 0999 V2000 2.8660 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.5000 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 8.4939 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -3.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.3047 0.0000 C 0 0 2 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 6.4103 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -2.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9939 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 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 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 -1.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 0.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 -2.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 -2.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -1.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5309 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4570 1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 -0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8969 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 -3.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 6 0 0 0 2 15 1 0 0 0 0 4 19 1 0 0 0 0 4 65 1 0 0 0 0 5 26 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 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 35 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 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 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 25 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 26 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 60193607 > 1 > 742 > 7 > 1 > 6 > AAADcfB7sABAEAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgRASAABrCjh3gYygJMIEgKoAyVyVEDCgCAnAiQImCG4ZPgIcPLA1bGUYQhmhgDIy5eY2fOOgAAAEAAAAAAAAAAgAAAAAAAAAAAAAA== > [(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone > [(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone > [(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone > [(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone > [(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone > [(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazino)methanone > InChI=1S/C25H33BrN4O3S/c1-25(2,3)34(33)30-16-18-15-20(24(32)29-11-9-28(4)10-12-29)27-23(22(18)21(30)8-13-31)17-6-5-7-19(26)14-17/h5-7,14-15,21,31H,8-13,16H2,1-4H3/t21-,34-/m0/s1 > LJRCCVDJIPBGAB-TXRXYBTHSA-N > 2.5 > 548.14567 > C25H33BrN4O3S > 549.5 > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)Br)C(=O)N4CCN(CC4)C > CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)Br)C(=O)N4CCN(CC4)C > 96.2 > 548.14567 > 0 > 34 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 14 5 11 13 8 11 16 8 13 17 8 17 18 8 2 6 6 25 29 8 25 30 8 29 32 8 30 33 8 32 34 8 33 34 8 8 16 8 8 18 8 $$$$