25128145 -OEChem-10051722413D 56 59 0 1 0 0 0 0 0999 V2000 7.0698 -0.9923 0.7695 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.9739 -1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 0.3409 2.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 1.4471 0.4523 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 1.0053 0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 -1.0447 -1.5092 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 -0.9325 0.8736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 2.4263 -1.1622 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5824 2.7690 0.9307 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0325 3.8244 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 3.8407 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 1.3918 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 2.0188 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9356 3.1471 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 0.3240 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -0.9999 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 -1.7288 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 -1.5282 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 0.4624 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 -2.7853 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -2.9861 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -3.5143 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 -1.2053 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -0.5627 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -3.3506 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 -1.0630 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 0.4934 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 -0.5304 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0098 -0.5566 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -0.4477 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8520 -0.2369 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 2.4499 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 2.7091 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 4.1620 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 4.5470 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 3.6668 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 4.8358 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 1.5844 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 0.3939 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 1.6986 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 2.8761 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 3.2430 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 4.1003 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 2.3843 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 -0.9577 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 -3.5721 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -4.4951 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -0.9681 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -3.6136 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -2.6353 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -4.2463 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -1.8669 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 0.9427 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 -0.4243 -2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9292 -0.2246 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8475 0.1540 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 19 2 0 0 0 0 5 27 1 0 0 0 0 6 23 2 0 0 0 0 6 29 1 0 0 0 0 7 23 1 0 0 0 0 7 30 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 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 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > DB12158 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NPFDWHQSDBWQLH-QZTJIDSGSA-N/SDF?record_type=3d > C[C@@H]1CC[C@@H](COC2=CC=C(F)C=N2)CN1C(=O)C1=CC(C)=CC=C1C1=NC=CC=N1 > InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1 > NPFDWHQSDBWQLH-QZTJIDSGSA-N > C24H25FN4O2 > 420.488 > 420.196154224 > 5 > 56 > 45.27012816338804 > 1 > 0 > 0 > 1 > 2-{2-[(2R,5R)-5-{[(5-fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidine-1-carbonyl]-4-methylphenyl}pyrimidine > 3.69 > 4.202329908666667 > -4.32 > 0 > 4 > 0 > 1.1995282910337253 > 68.21000000000001 > 127.5416 > 5 > 1 > 2.03e-02 g/l > 2-{2-[(2R,5R)-5-{[(5-fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidine-1-carbonyl]-4-methylphenyl}pyrimidine > 0 $$$$