60187679 -OEChem-04242400252D 68 70 0 1 0 0 0 0 0999 V2000 8.8600 0.7500 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 9.3600 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8762 -2.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -0.0547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 1.5547 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 7.5870 -1.0052 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 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 -1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8600 2.4820 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 8.4939 2.1160 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 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 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 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 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 2.8660 3.2500 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 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 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 7.8888 -0.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 2.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9732 -1.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 -1.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 -1.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5861 -0.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3969 2.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1700 3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3230 2.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9160 0.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7629 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5360 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8039 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4828 -2.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -4.2131 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 3.1760 -5.2869 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 6 0 0 0 1 13 1 0 0 0 0 3 16 1 0 0 0 0 3 53 1 0 0 0 0 4 22 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 22 1 0 0 0 0 7 28 1 0 0 0 0 7 55 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 1 0 0 0 8 34 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 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 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 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 60187679 > 1 > 707 > 6 > 2 > 9 > AAADcfB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgQQSAAADCjh3gYygJLIEgKoAyVyVEDCgCAnAiAImKG4ZNgIcPLA1bGUYQhmlgDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA== > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > InChI=1S/C26H35N3O3S/c1-6-9-18-10-8-11-19(15-18)24-23-20(16-21(28-24)25(31)27-13-7-2)17-29(22(23)12-14-30)33(32)26(3,4)5/h6,8-11,15-16,22,30H,7,12-14,17H2,1-5H3,(H,27,31)/b9-6+/t22-,33-/m0/s1 > AESLDUZSDOCEOD-FWRJFUHLSA-N > 3.7 > 469.23991316 > C26H35N3O3S > 469.6 > CCCNC(=O)C1=NC(=C2C(N(CC2=C1)S(=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C=CC > CCCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)/C=C/C > 102 > 469.23991316 > 0 > 33 > 2 > 0 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 1 5 6 11 15 8 15 20 8 21 23 8 21 24 8 23 25 8 24 26 8 25 27 8 26 27 8 6 14 8 6 20 8 8 12 5 9 11 8 9 14 8 $$$$