72200737 -OEChem-05142401242D 79 81 0 1 0 0 0 0 0999 V2000 5.6296 4.0972 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 3.0972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 -1.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 1.0972 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 2.6106 -1.2144 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8976 3.0972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 -3.1428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 0.1124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0316 1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -1.5152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0316 2.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -1.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 2.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0825 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 4.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 -3.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5012 -4.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 -3.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 4.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 4.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -5.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 -4.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 5.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 5.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -6.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -4.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 -3.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2069 -5.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 6.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 0.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -0.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 0.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 -0.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 1.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 1.7049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -2.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 3.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -1.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -2.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6867 -2.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 2.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 1.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 0.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 1.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 0.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 0.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 -3.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -3.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 -5.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 -4.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0894 -3.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 -2.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 4.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -5.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 -4.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 5.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 5.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -5.9895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -6.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -6.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -3.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -4.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 -4.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5323 -4.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9028 -3.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 -3.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -4.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 -5.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8175 -5.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 6.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 8 4 1 6 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 56 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 6 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 63 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 64 1 0 0 0 0 28 34 1 0 0 0 0 28 65 1 0 0 0 0 29 34 2 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 M CHG 2 4 1 5 1 M END > 72200737 > 1 > 688 > 2 > 3 > 8 > AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADarBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAccgUAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA== > (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-ium-1-yl]-N-(1-isobutyl-3-methyl-butyl)piperidin-1-ium-3-carboxamide > (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazin-1-iumyl]-N-(2,6-dimethylheptan-4-yl)-3-piperidin-1-iumcarboxamide > (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-ium-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidin-1-ium-3-carboxamide > (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-ium-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidin-1-ium-3-carboxamide > (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-ium-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidin-1-ium-3-carboxamide > (3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazin-1-ium-1-yl]-N-(1-isobutyl-3-methyl-butyl)piperidin-1-ium-3-carboxamide > InChI=1S/C27H43ClN4O2/c1-18(2)11-21(12-19(3)4)30-26(34)20-13-22(15-29-14-20)32-16-25(33)31(17-27(32,5)6)24-10-8-7-9-23(24)28/h7-10,18-22,29H,11-17H2,1-6H3,(H,30,34)/p+2/t20-,22+/m0/s1 > VVEBLTKFUFYNOR-RBBKRZOGSA-P > 4.9 > 492.3231044 > C27H45ClN4O2+2 > 493.1 > CC(C)CC(CC(C)C)NC(=O)C1CC(C[NH2+]C1)[NH+]2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl > CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@H](C[NH2+]C1)[NH+]2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl > 70.5 > 492.3231044 > 2 > 34 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 13 19 6 20 24 8 20 25 8 24 28 8 25 29 8 28 34 8 29 34 8 8 4 6 $$$$