46937120 -OEChem-10051721143D 56 59 0 1 0 0 0 0 0999 V2000 -5.1094 -2.7670 -1.3419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 0.7117 3.2046 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 2.5302 -1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -2.7988 -0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 0.4453 -0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 0.7191 -0.3903 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.2086 0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5740 2.1065 1.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 0.4060 0.4303 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1306 -0.1851 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -0.5693 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 1.2886 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7533 1.6501 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -0.4714 2.6672 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7161 -1.1611 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 -1.1094 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9577 1.9719 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6858 1.6178 -2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -1.8195 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -1.5739 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 -0.8410 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -2.6659 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -1.1997 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -3.0247 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -2.2916 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -0.3902 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 1.2840 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5490 2.1390 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5504 1.3058 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6028 2.9777 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0749 2.9237 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 1.3284 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 0.4980 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.1118 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 -1.3912 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -0.0486 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 1.2225 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 2.5777 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 2.1994 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 0.5840 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -1.1118 3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 -1.5449 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2546 0.7154 -2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 2.0972 -3.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5947 2.7124 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5704 1.0820 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -0.3930 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 0.0113 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -3.2798 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -3.8784 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 0.2228 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2662 -1.0654 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 2.1552 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2095 0.6822 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0409 3.6523 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8954 3.5575 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 29 1 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 42 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 53 1 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 > DB08068 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YQJVDUKATDECHF-ICSRJNTNSA-N/SDF?record_type=3d > [H][C@@]1(F)C[C@]([H])(CC(=C1)C(=O)NC1=CC=C(Cl)C(COC2=CN=CC=C2)=C1)N1CCOCC1 > InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1 > YQJVDUKATDECHF-ICSRJNTNSA-N > C23H25ClFN3O3 > 445.914 > 445.156847593 > 5 > 56 > 0.7338930133737587 > 44.90433234562887 > 1 > 1 > 0 > 1 > (3R,5S)-N-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}-3-fluoro-5-(morpholin-4-yl)cyclohex-1-ene-1-carboxamide > 3.07 > 2.8190344593333325 > -3.93 > 1 > 1 > 4 > 1 > 14.166677247353226 > 7.428289015585386 > 63.69 > 118.97339999999997 > 6 > 1 > 5.19e-02 g/l > biotin > 0 $$$$