60190359 -OEChem-05251319322D 68 71 0 1 0 0 0 0 0999 V2000 7.9939 -1.5000 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 8.4939 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 1.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.5000 0.0000 N 0 0 3 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 -0.6953 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 -2.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -2.3660 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 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9939 -3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -2.8660 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 4.5981 0.5000 0.0000 C 0 0 0 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 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 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 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 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 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 -0.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -2.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -2.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 0.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 0.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -0.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 0.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4570 -3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 -3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5309 -2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8969 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 -1.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -2.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 -3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 -3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 1.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 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 1 0 0 0 1 13 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 6 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 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 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 60190359 > 1 > 748 > 6 > 1 > 7 > AAADcfB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgQASAAADCjh3gYygJMIEgKoAyVyVEDCgCAnAiAImCG4ZNgIcPLA1bGUYQhmggDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA== > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > InChI=1S/C28H33N3O3S/c1-28(2,3)35(34)31-18-22-17-23(27(33)30(4)5)29-26(25(22)24(31)14-15-32)21-13-9-12-20(16-21)19-10-7-6-8-11-19/h6-13,16-17,24,32H,14-15,18H2,1-5H3/t24-,35-/m0/s1 > MJMVBBQOVWFUNL-AOXBRHMESA-N > 3.6 > 491.224263 > C28H33N3O3S > 491.64492 > CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C4=CC=CC=C4)C(=O)N(C)C > CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4)C(=O)N(C)C > 93 > 491.224263 > 0 > 35 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 1 5 5 11 15 8 15 20 8 21 22 8 21 24 8 22 25 8 24 26 8 25 27 8 26 27 8 28 31 8 28 32 8 31 33 8 32 34 8 33 35 8 34 35 8 6 14 8 6 20 8 8 12 6 9 11 8 9 14 8 $$$$