46781189 -OEChem-02201918543D 61 63 0 1 0 0 0 0 0999 V2000 -5.4847 2.8743 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 0.1526 0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 1.6392 0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 -1.5676 1.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0461 1.7205 0.2545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 1.7269 -0.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.0570 -0.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 1.0211 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 2.8698 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 0.5782 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 2.4281 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 2.1432 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 1.3029 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 2.4084 0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9151 1.1708 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 1.0426 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 -0.4664 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 -0.3566 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 -1.0920 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 -1.1426 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4955 -0.8724 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 -1.6079 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3757 0.3081 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -1.2251 1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1983 -2.0025 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 -1.4981 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8190 -1.5995 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 -3.3195 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6763 -2.9166 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7945 -3.7766 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 3.6260 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 3.3532 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 1.6635 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 0.1286 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -0.1775 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.0943 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 3.3227 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 1.7895 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 1.3721 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 3.0292 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 0.4296 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 2.1085 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 3.2079 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 0.8340 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8327 1.4128 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 3.6919 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 -0.0472 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4388 -0.7964 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 -2.0960 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4059 0.4150 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 1.3157 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 -0.2820 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8877 -2.0688 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 -1.4355 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -0.3251 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3887 -1.8995 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5158 -0.9436 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 -4.0001 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2531 -3.2730 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6836 -4.8022 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -2.2961 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 46 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 4 25 1 0 0 0 0 4 61 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 47 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 1 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 30 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > DBMET02242 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JQTKNELUBGGUKI-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC=CC(C)=C1NC(=O)CN1CCN(CC(O)COC2=CC=CC=C2O)CC1 > InChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29) > JQTKNELUBGGUKI-UHFFFAOYSA-N > C23H31N3O4 > 413.518 > 413.23145649 > 6 > 61 > 45.31778221304453 > 1 > 3 > 0 > 1 > N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl}acetamide > 1.70 > 2.6865663726666673 > -2.97 > 1 > 3 > 1 > 13.60018988788558 > 9.952982008180985 > 6.768693267619049 > 85.27 > 118.97810000000001 > 8 > 1 > 4.47e-01 g/l > D-lactic acid > 0 $$$$