122189866 -OEChem-04091913413D 68 72 0 1 0 0 0 0 0999 V2000 -0.8268 0.4323 1.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3654 0.7208 0.9135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 -3.7567 0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -0.4502 -0.9683 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 0.5700 0.5884 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -0.1984 0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -2.0986 -0.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 -3.0746 -0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 -1.6582 1.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 -0.8633 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 0.6332 1.9373 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 -0.2606 -0.5957 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8707 -1.1927 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 0.5864 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 1.3127 -2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 0.3478 -2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -0.9495 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 -0.9200 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -2.0772 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 1.1086 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 -0.6107 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2120 0.9883 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 -2.8989 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -1.4344 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -4.2898 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9049 1.8614 2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 2.1773 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -0.4900 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 3.0528 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 -0.0222 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 1.4525 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 1.1847 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5602 -0.3249 -1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3528 2.0565 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3173 2.7028 2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 4.1173 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4333 0.5368 -2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8302 1.7289 -1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -0.8833 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 -1.9791 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -1.6861 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 -0.0676 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0016 1.3165 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 2.0775 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 1.8360 -3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 -0.3238 -3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 0.9241 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 0.9056 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 1.0996 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 1.2759 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -1.0290 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 -2.3777 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -4.7862 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -4.0219 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 -4.9808 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 1.4140 3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8002 1.9698 3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5846 2.8475 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 -1.2518 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6787 2.9938 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 3.5879 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3954 2.7512 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 2.7364 2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 5.0894 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 4.1691 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 3.9428 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8014 0.2735 -3.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5083 2.3995 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 5 48 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 17 2 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 28 2 0 0 0 0 10 30 1 0 0 0 0 11 28 1 0 0 0 0 11 31 2 0 0 0 0 12 13 1 0 0 0 0 12 14 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 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 27 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 26 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 3 0 0 0 0 29 36 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 32 34 2 0 0 0 0 33 37 1 0 0 0 0 33 59 1 0 0 0 0 34 38 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > DBMET02383 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KWOITPIVEAFNPU-LJQANCHMSA-N/SDF?record_type=3d > [H][C@]1(CCCN(C1)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)NC(C)=O > InChI=1S/C27H30N8O3/c1-5-6-14-34-23-24(31-26(34)33-13-9-10-19(15-33)29-18(3)36)32(4)27(38)35(25(23)37)16-22-28-17(2)20-11-7-8-12-21(20)30-22/h7-8,11-12,19H,9-10,13-16H2,1-4H3,(H,29,36)/t19-/m1/s1 > KWOITPIVEAFNPU-LJQANCHMSA-N > C27H30N8O3 > 514.59 > 514.244086858 > 7 > 68 > 55.649237896947454 > 1 > 1 > 0 > 0 > N-[(3R)-1-[7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl]acetamide > 2.95 > 2.6799795390000014 > -4.08 > 1 > 5 > 0 > 15.045191563408295 > 1.9425384523338036 > 116.56 > 142.87620000000004 > 6 > 0 > 4.26e-02 g/l > befunolol hydrochloride > 0 $$$$