16725726 -OEChem-10051722523D 58 61 0 1 0 0 0 0 0999 V2000 2.5592 -0.5638 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 5.2865 0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 -4.0391 1.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3163 -1.5697 -0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 1.3714 -0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 0.7263 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -2.6595 -0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 4.1392 0.4918 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 4.9882 -0.2815 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 2.9133 -1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 -1.0179 -0.4621 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1952 -0.1345 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -2.1212 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 0.3706 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 -0.7818 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -1.6202 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 -0.9122 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 0.0008 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 -0.3769 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 1.7571 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 2.2532 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -2.2365 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -1.7368 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 3.1601 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 2.6075 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 3.6732 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 -2.1951 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 -3.0601 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 -2.5833 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 -3.7338 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2607 -1.9050 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 -0.3755 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 0.7245 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -0.7042 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 -2.6991 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -2.8301 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 0.9073 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7495 1.0891 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 -1.4317 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6360 -0.3815 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -2.2455 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -2.2323 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3870 -0.9659 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 3.1480 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 1.7673 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 -3.0721 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 3.0588 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 3.3099 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 1.7137 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 -4.5957 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 -3.0442 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7669 -4.1186 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2947 -2.2552 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -1.4520 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2318 -1.1198 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 3.3152 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 1.9103 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3369 -4.3316 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 28 1 0 0 0 0 3 58 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 20 2 0 0 0 0 7 22 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 9 26 2 0 0 0 0 10 26 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 16 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 27 29 3 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > DB12745 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KGPGFQWBCSZGEL-ZDUSSCGKSA-N/SDF?record_type=3d > [H][C@]1(COC2=C3N(CC)C(=NC3=C(N=C2)C#CC(C)(C)O)C2=NON=C2N)CCCNC1 > InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1 > KGPGFQWBCSZGEL-ZDUSSCGKSA-N > C21H27N7O3 > 425.4842 > 425.217537765 > 8 > 58 > 1.0005388127696668 > 46.035098840828454 > 1 > 3 > 0 > 1 > 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-piperidin-3-yl]methoxy}-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol > 2.25 > 1.165053668 > -3.81 > 1 > 1 > 4 > 1 > 13.87116734605509 > 13.267495677216424 > 10.065228989013068 > 137.14 > 125.04260000000001 > 7 > 1 > 6.64e-02 g/l > tetrahydrofolic acid > 0 $$$$