59568713 -OEChem-10051722383D 64 68 0 1 0 0 0 0 0999 V2000 3.4354 -0.4665 -2.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 -0.4530 2.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1194 1.2160 1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1214 1.2091 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1101 -0.5173 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1102 -0.5175 0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.9592 -0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -0.9569 0.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 0.2469 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -2.1642 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 0.2481 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 -2.1635 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 -0.9582 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 -0.9578 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 -0.0284 0.9892 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5975 -0.0343 -0.9916 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0759 -0.0182 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0767 -0.0220 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6119 0.9326 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 0.9338 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9708 0.8969 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9699 0.8997 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9006 -0.9827 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -0.9899 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7693 -0.0559 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7693 -0.0553 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 -1.0141 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -1.0084 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7918 1.7622 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7896 1.7700 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 1.9618 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 1.9667 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1411 0.1407 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1417 0.1388 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 0.3182 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 1.1521 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -3.0566 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -2.2444 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 0.3267 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 1.1507 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -3.0585 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 -2.2380 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -0.7095 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -1.9730 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -0.7038 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -1.9743 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 0.9943 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 0.9852 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 -1.7356 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -1.7470 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -0.4893 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 0.1569 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9129 -1.7604 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9109 -1.7522 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8039 2.8035 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5190 1.6855 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8021 2.8094 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 1.6993 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 2.5260 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 1.5030 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 2.6855 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 2.5382 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 1.5101 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3929 2.6837 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 52 1 0 0 0 0 2 15 1 0 0 0 0 2 51 1 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 29 1 0 0 0 0 4 34 1 0 0 0 0 5 33 2 0 0 0 0 6 34 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 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 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 26 2 0 0 0 0 21 29 1 0 0 0 0 22 25 2 0 0 0 0 22 30 1 0 0 0 0 23 28 2 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 26 28 1 0 0 0 0 26 34 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > DB11968 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OCKGFTQIICXDQW-ZEQRLZLVSA-N/SDF?record_type=3d > CC1=C2COC(=O)C2=CC=C1[C@@H](O)CN1CCN(C[C@H](O)C2=C(C)C3=C(C=C2)C(=O)OC3)CC1 > InChI=1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/t23-,24-/m0/s1 > OCKGFTQIICXDQW-ZEQRLZLVSA-N > C26H30N2O6 > 466.534 > 466.210386694 > 6 > 64 > 49.951775849805166 > 1 > 2 > 0 > 1 > 5-[(1R)-1-hydroxy-2-{4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl]-4-methyl-1,3-dihydro-2-benzofuran-1-one > 1.33 > 2.3618167046666674 > -3.15 > 1 > 5 > 1 > 13.809478188554731 > 13.295039161991205 > 7.2675300267097604 > 99.54 > 128.43059999999997 > 6 > 1 > 3.27e-01 g/l > 5-[(1R)-1-hydroxy-2-{4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl]-4-methyl-3H-2-benzofuran-1-one > 0 $$$$