91810629 -OEChem-02201919113D 65 67 0 1 0 0 0 0 0999 V2000 -5.4773 3.0329 1.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 0.3303 0.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 1.7593 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -1.4367 1.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 -2.4346 0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 1.8841 0.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 1.8951 -0.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 0.2214 -0.9248 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 3.0493 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.1551 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 2.6258 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 0.7306 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 2.2894 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 1.4886 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 2.5866 0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9270 1.3743 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 1.1951 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -0.3242 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 -1.6927 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 0.5068 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 -0.9527 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 -2.2306 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 -0.0309 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 -2.6087 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 1.9768 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 -1.8362 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 -1.3997 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 -1.3735 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 -3.1405 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 -2.6778 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 -3.5613 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -2.4012 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 0.2540 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 1.7716 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 3.7819 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 3.5563 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 3.5306 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 -0.0012 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 2.0137 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 0.2216 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 1.4983 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 3.1558 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 0.6427 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 2.3144 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 3.4060 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 1.0546 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8467 1.6371 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 3.8359 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -0.3654 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4518 -3.2943 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 0.6038 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -2.4315 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 -3.6572 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 2.3857 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 2.2115 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6876 2.5024 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3709 -1.8183 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5460 -0.6991 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 -3.8804 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3005 -3.0061 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7329 -4.5768 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 -3.0396 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 -1.9148 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -2.7073 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 -3.2546 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 48 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 17 2 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 24 1 0 0 0 0 5 62 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 49 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 33 1 0 0 0 0 10 34 1 0 0 0 0 11 37 1 0 0 0 0 11 39 1 0 0 0 0 12 38 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 28 2 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > DBMET02252 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMMZXYCXHPSQGB-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2CO)CC1 > InChI=1S/C24H33N3O5/c1-18-6-5-7-19(16-28)24(18)25-23(30)15-27-12-10-26(11-13-27)14-20(29)17-32-22-9-4-3-8-21(22)31-2/h3-9,20,28-29H,10-17H2,1-2H3,(H,25,30) > OMMZXYCXHPSQGB-UHFFFAOYSA-N > C24H33N3O5 > 443.544 > 443.242021175 > 7 > 65 > 48.11469207833602 > 1 > 3 > 0 > 1 > 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}-N-[2-(hydroxymethyl)-6-methylphenyl]acetamide > 1.62 > 1.5516892719999997 > -2.90 > 1 > 3 > 1 > 14.059330749372068 > 13.037948356601051 > 6.759836793849643 > 94.50000000000001 > 125.2351 > 10 > 1 > 5.52e-01 g/l > D-lactic acid > 0 $$$$