71360 -OEChem-10051720453D 58 61 0 0 0 0 0 0 0999 V2000 8.5051 1.5057 0.1946 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 2.1440 -0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 -2.0919 -0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 -0.7197 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 3.9747 -1.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -2.2950 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 1.3005 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -1.0276 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -0.7538 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -1.4757 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -1.9457 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -2.6416 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -3.3976 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 0.1397 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -3.6782 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 0.1709 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 1.4677 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 -2.4535 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 -0.7098 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2364 1.9752 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 -0.2320 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 1.0860 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 -0.7606 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -0.0805 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6517 -0.1029 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 1.2742 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 1.2515 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 1.9400 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 3.3525 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2105 -1.3278 2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 4.1114 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 -1.8761 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -0.5402 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.1389 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.6397 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -1.7760 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -1.6721 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -2.8020 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 -3.5325 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -2.8498 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -3.1512 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -4.3104 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 -4.0755 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -4.4747 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 -2.7098 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -1.6245 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 -1.7353 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4624 2.9973 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 -0.8978 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -0.6296 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 1.7787 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 1.7478 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 -2.0961 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -0.5740 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 -1.8016 3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 4.1091 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 3.6773 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1175 5.1520 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 29 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 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 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 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 39 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 16 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > DB04946 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XMXHEBAFVSFQEX-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O > InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 > XMXHEBAFVSFQEX-UHFFFAOYSA-N > C24H27FN2O4 > 426.4806 > 426.195485567 > 5 > 58 > 0.9712146482911508 > 46.50662445138503 > 1 > 0 > 0 > 1 > 1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one > 4.26 > 3.221352625333332 > -4.15 > 1 > 1 > 4 > 1 > 16.142179932899374 > 8.528142627719268 > 64.80000000000001 > 116.64550000000001 > 8 > 1 > 3.04e-02 g/l > tetrahydrofolic acid > 0 $$$$