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-0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 -0.2118 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 2.2408 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -0.2097 -0.6696 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3178 0.7948 1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 1.1359 -0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6462 1.1117 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 2.4943 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2578 0.0953 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 1.7480 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5425 3.1276 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 3.1406 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 -1.4243 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 -2.5030 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 -2.9407 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 -0.3882 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9693 -2.4652 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 -3.5792 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 -3.7932 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3148 -3.6332 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 2.2877 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1263 0.1952 -2.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3038 -5.1390 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4326 2.6344 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 0.2592 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 1.4859 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -0.2771 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 0.6472 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 -1.2879 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 2.2706 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 2.1942 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 1.3890 -1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -2.5579 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 -2.0646 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -1.1528 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -2.1161 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 3.1960 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 2.1090 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 3.2652 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 3.6630 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 -1.3266 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -1.3053 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -0.4916 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -0.8420 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 0.8427 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 2.8990 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 2.8874 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 -0.0868 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 1.5621 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -0.0879 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 1.1572 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 1.0625 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 1.7697 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 0.0980 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 2.4365 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 3.1310 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -0.7081 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1840 0.6177 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2845 1.8067 3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5783 1.1161 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5119 2.6255 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7187 4.1604 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8755 3.5366 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2226 3.8184 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 -0.5142 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -1.7506 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 -2.9062 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -2.3489 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 -1.2937 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 -2.6177 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9364 -2.0936 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2877 -3.2844 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0342 -4.5215 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4881 -4.4890 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 -4.2499 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1096 -3.4006 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 -3.2426 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7107 1.0831 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1795 -0.2183 -3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 -5.4006 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 -5.5629 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 -5.6112 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9656 1.7202 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0791 3.2347 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1899 3.2199 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 34 1 0 0 0 0 2 25 1 0 0 0 0 2 40 1 0 0 0 0 3 34 2 0 0 0 0 4 40 2 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 23 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 44 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 46 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 23 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 25 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 25 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 26 29 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 30 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 35 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 31 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 31 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 32 36 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 33 37 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 39 1 0 0 0 0 35 41 2 0 0 0 0 35 88 1 0 0 0 0 36 38 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 38 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 42 1 0 0 0 0 39 95 1 0 0 0 0 39 96 1 0 0 0 0 40 43 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 M CHG 1 5 1 M END > DB04834 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HTIKWNNIPGXLGM-YLINKJIISA-N/SDF?record_type=3d > [H][C@@]12C[C@@H]([C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(CC=C)CCCCC1 > InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1 > HTIKWNNIPGXLGM-YLINKJIISA-N > C37H61N2O4 > 597.904 > 597.462584872 > 3 > 104 > 72.24784322057764 > 1 > 0 > 1 > 0 > 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-(prop-2-en-1-yl)piperidin-1-ium > 3.79 > 2.3238748235282536 > -8.13 > 1 > 6 > 2 > 9.648388180869917 > 55.84 > 183.09799999999996 > 9 > 0 > 4.64e-06 g/l > 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-(prop-2-en-1-yl)piperidin-1-ium > 0 $$$$