91971625 -OEChem-04091915513D 62 66 0 1 0 0 0 0 0999 V2000 6.5414 -0.9663 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -0.2451 -2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 3.8006 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -0.0092 0.5125 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 0.0216 -0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 1.7343 0.7984 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 2.9072 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 1.7768 -1.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 0.9809 0.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -0.2514 -1.8488 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 -0.2887 -0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5955 0.6996 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 -0.9678 1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8793 -1.3050 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 -1.9893 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 0.6086 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.8293 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 1.8688 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -1.2160 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 0.6935 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 2.8998 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 1.7277 -1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 3.9925 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 0.7525 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -2.3291 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 0.1112 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 -1.1032 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -0.9800 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -3.2407 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 0.2678 2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7852 -1.8829 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 -2.2205 -2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -4.3493 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6232 -0.6259 2.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1429 -1.7025 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6763 0.2742 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8554 1.3906 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 1.2888 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 -1.4991 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -0.4258 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 -0.7962 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6207 -2.0689 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 -2.6202 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6585 -2.6507 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -1.0489 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -1.4456 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2975 -1.5629 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 1.4435 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 2.7151 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 4.4836 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.5777 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 4.7343 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 1.1023 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2056 -2.7321 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0895 -2.1829 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 -2.1504 -3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 -3.1895 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 -0.4778 3.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8232 -2.3976 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.5348 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 -4.1290 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 -5.2687 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 47 1 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 24 2 0 0 0 0 9 26 1 0 0 0 0 10 24 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 29 3 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 53 1 0 0 0 0 31 35 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > DBMET02389 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QAHWUJQHJPWQGS-UHFFFAOYSA-N/SDF?record_type=3d > CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1CCCC(O)C1 > InChI=1S/C25H27N7O3/c1-4-5-13-31-21-22(28-24(31)30-12-8-9-17(33)14-30)29(3)25(35)32(23(21)34)15-20-26-16(2)18-10-6-7-11-19(18)27-20/h6-7,10-11,17,33H,8-9,12-15H2,1-3H3 > QAHWUJQHJPWQGS-UHFFFAOYSA-N > C25H27N7O3 > 473.527 > 473.217537765 > 7 > 62 > 51.231300234836624 > 1 > 1 > 0 > 0 > 7-(but-2-yn-1-yl)-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione > 2.70 > 2.9096770136666676 > -3.90 > 0 > 5 > 0 > 14.867510658896768 > 1.9423293208179868 > 107.69 > 131.7749 > 5 > 1 > 6.00e-02 g/l > N-[(3R)-1-[7-(4-hydroxybut-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]acetamide > 0 $$$$