101124816 -OEChem-10261720033D 62 64 0 1 0 0 0 0 0999 V2000 -5.0576 2.9110 2.7747 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1114 2.7358 1.1502 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -2.6109 2.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 -0.1736 -1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -1.9059 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0092 0.0850 -2.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2691 1.1773 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.4413 0.1845 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.9239 -1.1567 0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9385 3.8208 0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 -2.3222 0.0014 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2078 -2.5761 1.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1873 -2.1697 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 -1.5129 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -1.1299 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -0.4565 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -0.7950 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 -1.0502 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 0.2021 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 -3.8368 2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 0.2204 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 0.7348 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 0.9021 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4449 0.1624 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4580 1.9306 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3546 2.0979 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2424 2.6121 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6427 1.3000 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5320 -0.6339 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9332 0.6852 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9275 1.6413 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8170 -0.2924 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0147 0.8452 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -3.1791 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -3.5439 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 -1.8849 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 -3.1382 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.5367 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 -1.7885 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -1.1274 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -0.1305 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 0.5666 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.4805 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.3607 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -1.8055 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 -0.8067 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 0.1903 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 1.2089 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -3.8443 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 -4.6927 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4778 -3.9280 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 0.5055 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1594 2.3795 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 1.9611 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3836 -1.5213 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5779 4.1802 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7928 4.3277 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5804 1.6612 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9427 0.7307 -2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9885 0.0352 -4.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6554 -0.9210 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8974 0.5175 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 18 2 0 0 0 0 6 22 1 0 0 0 0 6 30 1 0 0 0 0 7 33 1 0 0 0 0 7 62 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 44 1 0 0 0 0 10 27 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 2 0 0 0 0 29 55 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 M END > DBMET01633 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JXFYESHHMRUHOT-SIKLNZKXSA-N/SDF?record_type=3d > [H]N([H])C1=C(Cl)C([H])=C(C(=O)N([H])[C@@]2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])OC3=C([H])C(F)=C(O)C([H])=C3[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C(OC([H])([H])[H])=C1[H] > InChI=1S/C23H29ClFN3O5/c1-31-21-12-18(26)16(24)11-15(21)23(30)27-19-6-8-28(13-22(19)32-2)7-3-9-33-14-4-5-20(29)17(25)10-14/h4-5,10-12,19,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)/t19-,22+/m0/s1 > JXFYESHHMRUHOT-SIKLNZKXSA-N > C23H29ClFN3O5 > 481.95 > 481.1779769 > 7 > 62 > 49.093765476944284 > 1 > 3 > 0 > 0 > 4-amino-5-chloro-N-[(3R,4S)-1-[3-(3-fluoro-4-hydroxyphenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide > 2.60 > 1.7547253683572637 > -4.31 > 1 > 3 > 1 > 14.575678404260273 > 8.946908750921004 > 8.118298539195358 > 106.28000000000002 > 124.9158 > 9 > 1 > 2.38e-02 g/l > 4-amino-5-chloro-N-[(3R,4S)-1-[3-(3-fluoro-4-hydroxyphenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide > 0 $$$$