3607 -OEChem-10051721593D 69 69 0 1 0 0 0 0 0999 V2000 -1.1064 -1.1206 0.2665 N 0 0 2 0 0 0 0 0 0 0 0 0 1.3186 -0.9096 0.1091 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2306 -3.9408 -1.8093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -2.5557 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -2.4423 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -2.2242 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -0.8793 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -1.0139 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -0.5966 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 0.4413 1.5339 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6997 -0.1222 -0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0185 -1.6304 -2.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 1.3426 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 1.1213 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 0.5415 2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 0.1691 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 0.9608 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 2.4085 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 -0.3038 3.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 -0.9824 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 1.8357 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 3.5714 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 1.4816 -2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 4.8476 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -2.5947 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -3.2319 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 -3.0032 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -2.2383 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -1.6017 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 0.1202 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 -1.4590 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -1.6107 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 0.1994 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 -1.4680 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.8837 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -0.9304 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 -1.7293 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -1.8741 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -0.5752 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.3644 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 2.3750 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 1.3214 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 0.8814 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -4.5801 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -4.1957 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 1.5891 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 0.2237 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8026 0.4091 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 1.0422 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0253 1.0389 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 -0.0832 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 2.7202 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 2.2235 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 -1.3730 3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 -0.0672 4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -0.1063 4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 -1.1269 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4554 -0.7708 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 -1.9171 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 1.7131 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 2.8915 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 3.3184 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 3.7460 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4397 1.6309 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 2.1149 -3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 0.4375 -2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 5.1453 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 5.6658 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 4.7149 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 M END > DB08958 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTOUUUZOYKYHEP-UHFFFAOYSA-N/SDF?record_type=3d > CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 > InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3 > DTOUUUZOYKYHEP-UHFFFAOYSA-N > C21H45N3 > 339.6021 > 339.361348455 > 3 > 69 > 1.0521892863219624 > 44.06833629768474 > 0 > 1 > 0 > 0 > 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine > 4.98 > 5.735905588666666 > -4.76 > 0 > 1 > 1 > 1 > 9.078210231876309 > 32.5 > 107.40229999999998 > 12 > 0 > 5.94e-03 g/l > biotin > 0 $$$$