35330 -OEChem-08301816153D 65 67 0 1 0 0 0 0 0999 V2000 4.5446 0.4086 -2.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 0.8655 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -1.5645 -0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 1.6921 -2.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -2.4184 1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3794 -0.5385 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9605 -0.2076 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 -0.3076 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -0.6558 -1.2698 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3235 -1.0911 2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6828 1.2698 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4713 -0.4568 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -0.8949 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.1034 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 -2.1141 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 -0.1175 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -2.3352 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -1.3367 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 1.7419 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 -2.1240 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 2.7818 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -2.3420 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 2.4892 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 4.0518 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9626 -1.4923 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 -3.3968 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 4.7364 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 -2.7524 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 3.4665 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 5.0291 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 -1.6976 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0326 -3.6020 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 5.7813 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 -2.9716 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 -1.5140 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 -0.9379 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 0.7397 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 -1.5500 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 -1.0127 3.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 -2.1499 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 -0.8047 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2984 1.6060 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 1.9117 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 1.4729 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9519 -0.2113 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9457 0.1559 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6949 -1.5071 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 1.0602 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -2.9014 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 0.2272 -2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 -3.2871 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 1.5041 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 4.2961 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -0.6553 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 -4.0689 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 3.2249 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 6.0144 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9901 -1.0259 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4377 -4.4264 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0169 5.7408 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 5.6397 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 6.7829 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5909 -4.0344 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8192 -2.6357 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7976 -2.4208 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 50 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 49 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 23 52 1 0 0 0 0 24 30 2 0 0 0 0 24 53 1 0 0 0 0 25 31 1 0 0 0 0 25 54 1 0 0 0 0 26 32 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > DB00901 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FZGVEKPRDOIXJY-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C > InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3 > FZGVEKPRDOIXJY-UHFFFAOYSA-N > C28H31NO5 > 461.5494 > 461.220223107 > 4 > 65 > 52.0700463427588 > 1 > 2 > 0 > 0 > 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyloxy)phenyl 4-methylbenzoate > 4.69 > 6.304932955333332 > -5.98 > 1 > 3 > 1 > 13.996353628469908 > 9.58701074563407 > 84.86 > 132.76230000000004 > 10 > 0 > 4.80e-04 g/l > 5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyloxy)phenyl 4-methylbenzoate > 0 $$$$