11284169 -OEChem-10051722453D 79 82 0 1 0 0 0 0 0999 V2000 6.3868 2.4932 -0.2616 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -4.7970 -1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -1.1841 0.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0771 -0.2773 -2.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 1.8890 3.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 1.5282 1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -0.3751 2.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 1.9018 -1.8806 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -4.3042 -0.5159 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5632 -4.0412 -0.1091 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7467 -3.3373 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.8064 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 -5.4323 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -2.9341 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 -1.8272 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -1.7894 0.7346 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8956 -1.2595 -0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5551 0.0290 -0.7450 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6145 1.2613 -0.8405 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6432 2.3115 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -0.7232 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -2.3222 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 1.6637 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 1.5818 1.7544 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3453 2.4752 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 0.0572 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -0.5118 1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 2.2857 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 3.7894 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 0.0589 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 -0.5338 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 2.9513 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 1.0528 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 0.4427 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 1.2264 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 3.0288 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 2.6962 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 3.7323 -2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 -4.5870 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 -3.8017 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -2.4423 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 -2.3570 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -3.1222 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -6.2280 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 -5.0851 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 -5.8865 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -2.6004 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -3.8056 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 -1.0249 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 -2.2201 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -2.3156 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 -1.0198 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 0.2717 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 1.0068 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7964 -1.9111 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -2.6913 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 -3.1784 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 1.9848 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 2.2384 -2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 3.3021 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -0.2269 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -0.4427 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 2.8357 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 2.7546 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 1.2674 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 4.2893 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 4.3390 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 3.8928 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -0.3279 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -0.0748 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -1.1438 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 3.3403 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 1.4539 3.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 0.5864 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4384 3.4236 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0647 2.7002 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 3.5426 -3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 3.7405 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 4.7288 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 37 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 69 1 0 0 0 0 5 24 1 0 0 0 0 5 73 1 0 0 0 0 6 23 2 0 0 0 0 7 27 2 0 0 0 0 8 33 1 0 0 0 0 8 37 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 21 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 25 32 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 30 70 1 0 0 0 0 31 34 2 0 0 0 0 31 71 1 0 0 0 0 32 36 2 0 0 0 0 32 72 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 M END > DB12391 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BFZKMNSQCNVFGM-UCEYFQQTSA-N/SDF?record_type=3d > C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](CC=C)[C@H]1O)C1=CC=C2SC(C)=NC2=C1 > InChI=1S/C30H41NO6S/c1-7-9-20-27(34)17(2)10-8-13-30(6)25(37-30)15-22(19-11-12-23-21(14-19)31-18(3)38-23)36-26(33)16-24(32)29(4,5)28(20)35/h7,11-12,14,17,20,22,24-25,27,32,34H,1,8-10,13,15-16H2,2-6H3/t17-,20+,22-,24-,25-,27-,30+/m0/s1 > BFZKMNSQCNVFGM-UCEYFQQTSA-N > C30H41NO6S > 543.72 > 543.265459218 > 6 > 79 > 59.69193448904958 > 0 > 2 > 0 > 0 > (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-(prop-2-en-1-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione > 4.42 > 5.102378217999998 > -5.35 > 0 > 4 > 0 > 14.71635787035969 > 14.082300699466764 > 2.8779554905747644 > 109.25000000000001 > 145.71490000000003 > 3 > 0 > 2.40e-03 g/l > sagopilone > 0 $$$$