90891485 -OEChem-04091915483D 60 64 0 0 0 0 0 0 0999 V2000 -7.5631 -0.1959 0.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 -0.2293 2.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 3.7967 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -0.0925 -0.4819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -0.0181 0.5777 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 1.6670 -0.8028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 2.8706 -0.5141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 1.7831 1.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 0.9980 -0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 -0.1991 1.8493 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 -1.1183 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 -2.1385 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1006 0.5441 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5663 0.6182 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8340 -1.4632 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 0.8031 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 1.8253 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7073 -0.3601 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 0.6937 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 -1.2459 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 2.8888 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 1.7607 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 3.9367 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 0.7867 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 -2.3601 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 0.1292 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 -0.9439 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -1.0505 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 -3.2726 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 0.2688 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 -1.8460 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -2.1477 2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -0.6242 -2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 -1.6828 -2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -4.3821 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 -1.6387 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -0.6421 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2072 -2.6540 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 -2.8973 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8296 1.3258 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4420 1.1683 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5749 -2.1917 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1893 -1.0264 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 -1.0581 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -1.4865 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 1.4913 2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 2.7539 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 4.4229 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 3.5036 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 4.6866 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 1.0890 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2673 -2.6815 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 -2.0955 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -2.0665 3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -3.1268 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8714 -2.3773 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9171 -0.4895 -3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 -5.2915 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -4.1468 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -4.5934 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 19 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 28 2 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 29 3 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 51 1 0 0 0 0 31 34 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 56 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > DBMET02388 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QCBMVKOKWAMHHW-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/C25H25N7O3/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/h6-7,10-11H,8-9,12-15H2,1-3H3 > QCBMVKOKWAMHHW-UHFFFAOYSA-N > C25H25N7O3 > 471.521 > 471.201887693 > 7 > 60 > 49.50580695994129 > 1 > 0 > 0 > 0 > 7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-(3-oxopiperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione > 3.03 > 3.2955288016666664 > -4.02 > 0 > 5 > 0 > 19.932256255182832 > 1.9416598591169152 > 104.53 > 130.8024 > 5 > 1 > 4.52e-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 $$$$