11285792 -OEChem-05142401312D 102106 0 1 0 0 0 0 0999 V2000 12.6131 5.7762 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 8.6131 4.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 -2.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1131 4.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -4.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.9101 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6131 5.7762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7009 5.8332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6520 7.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 5.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 3.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7304 5.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7304 3.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 6.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 3.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 1.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 2.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2713 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6131 5.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 6.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6131 5.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1131 6.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1131 6.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1131 6.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1131 4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3919 4.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0610 4.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7009 7.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6520 6.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 -2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7520 3.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 -3.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 -5.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 -5.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -6.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -7.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 4.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 4.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 6.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 5.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 5.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 6.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 6.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3451 5.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 6.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 3.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 5.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 6.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 7.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 6.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 2.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 1.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3031 6.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9066 0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 -0.6634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 -1.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8031 7.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8031 4.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2208 7.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5305 6.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8445 5.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0102 4.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4231 7.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4231 4.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6085 3.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4427 4.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5093 8.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1536 5.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -2.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -2.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1624 3.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5604 2.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3417 2.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -4.1827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -3.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 -5.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 -6.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -5.7855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9516 -5.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -7.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -6.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -6.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -7.8305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 -7.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 35 1 0 0 0 0 1 37 1 6 0 0 0 2 25 2 0 0 0 0 3 32 1 0 0 0 0 3 44 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 7 70 1 0 0 0 0 8 36 1 0 0 0 0 8 40 1 0 0 0 0 8 43 1 0 0 0 0 9 42 1 0 0 0 0 9 43 2 0 0 0 0 10 12 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 13 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 55 1 0 0 0 0 13 15 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 24 2 0 0 0 0 21 67 1 0 0 0 0 22 23 2 0 0 0 0 22 68 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 69 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 71 1 0 0 0 0 28 31 2 0 0 0 0 28 72 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 33 38 1 0 0 0 0 33 75 1 0 0 0 0 34 39 2 0 0 0 0 34 76 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 36 42 2 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 45 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 43 86 1 0 0 0 0 44 46 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 47 48 1 0 0 0 0 47 96 1 0 0 0 0 47 97 1 0 0 0 0 48 49 1 0 0 0 0 48 94 1 0 0 0 0 48 95 1 0 0 0 0 49 50 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 50100 1 0 0 0 0 50101 1 0 0 0 0 50102 1 0 0 0 0 M END > 11285792 > 1 > 1060 > 7 > 1 > 17 > AAADcfB/uABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAQAAAB1AAAHgQQAAAADQzl3ga/15fMFAqoAzV3dEDCiC0xOrAJ2Bk+fMiNbjLkuZuWOCjs1BPq6aeYwfAOqAQCAAACAABQCAQAAAQAAAAAAAAAAA== > (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide > (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propyl-4-imidazolyl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide > (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide > (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide > (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide > (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide > InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1 > PNDKCRDVVKJPKG-WHERJAGFSA-N > 7.5 > 696.37092733 > C41H52N4O4S > 696.9 > CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C > CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C > 105 > 696.37092733 > 0 > 50 > 1 > 0 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 1 37 6 14 16 8 14 21 8 16 22 8 21 24 8 22 23 8 23 24 8 26 27 8 26 28 8 27 30 8 28 31 8 29 33 8 29 34 8 30 32 8 31 32 8 33 38 8 34 39 8 35 38 8 35 39 8 36 42 8 8 36 8 8 43 8 9 42 8 9 43 8 $$$$