153270 -OEChem-10051720443D 67 71 0 1 0 0 0 0 0999 V2000 5.0584 -3.1404 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -0.4992 -1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 1.5188 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 3.7847 2.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -1.0155 -0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -4.6767 0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8118 1.9323 -0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 1.4342 -0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.6602 0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -0.6386 0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 0.2599 -0.3167 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 -0.6771 -2.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 1.1488 -1.1301 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1344 2.3207 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 3.6545 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 3.7983 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 1.0451 0.1117 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1518 0.5778 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 0.9420 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 0.7212 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 1.4393 2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 2.7401 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 -1.3057 1.2565 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4485 -1.8857 0.7076 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4501 -2.5515 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -3.5877 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 0.7781 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 -1.5615 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 -0.1677 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6619 -0.4811 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8715 -0.5856 -1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6077 -1.3919 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8471 0.0712 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 -1.9309 -1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2776 -1.5455 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7244 -1.7315 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9620 -0.2772 2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8985 -1.1765 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 0.3079 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 2.3848 -2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1918 2.1549 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 3.7270 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 4.4784 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 4.7258 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 3.8434 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 2.0858 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -0.0983 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 1.5093 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 1.5946 3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 0.6876 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -0.5886 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -1.2104 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 -2.0941 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -2.4623 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -2.8413 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 -0.7174 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 -1.7358 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0720 -2.5118 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8059 -0.9739 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 0.3772 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 -0.3909 -2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 0.7652 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 -2.6355 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 -1.9415 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4683 -2.4318 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0987 0.1505 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7658 -1.4474 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 26 1 0 0 0 0 2 18 2 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 10 52 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 11 56 1 0 0 0 0 12 29 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 1 0 0 0 0 32 36 2 0 0 0 0 33 37 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > DB04875 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CXAGHAZMQSCAKJ-WAHHBDPQSA-N/SDF?record_type=3d > CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)C1=NC=CC2=CC=CC=C12 > InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1 > CXAGHAZMQSCAKJ-WAHHBDPQSA-N > C26H29N5O7 > 523.5378 > 523.206698307 > 7 > 67 > 2.5485867061300007e-05 > 52.38180270706679 > 1 > 2 > 0 > 0 > N-[(4S,7S)-4-{[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl}-6,10-dioxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepin-7-yl]isoquinoline-1-carboxamide > 0.16 > 0.0704327990000004 > -3.13 > 1 > 0 > 5 > 0 > 15.325534025753909 > 12.261165926783264 > 2.490987382661031 > 147.24 > 131.0349 > 6 > 0 > 3.87e-01 g/l > tetrahydrofolic acid > 0 $$$$