6445540 -OEChem-10051720433D 77 79 0 1 0 0 0 0 0999 V2000 -5.1870 -3.0231 -1.0380 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 4.9639 0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 0.4662 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 -2.8930 1.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 -1.7432 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 0.0780 3.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 0.6329 1.3888 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9072 -0.4549 -1.1325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 4.3447 0.2374 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5311 3.7078 1.0574 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9372 3.9505 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 2.6421 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 5.1107 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 2.6113 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 1.3977 1.4702 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1115 2.1378 -2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 0.5894 -2.6686 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9913 -0.0451 -1.4969 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0068 -1.5882 -1.4432 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5929 0.4765 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -2.8615 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 0.0038 -2.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 -2.0397 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -2.0319 1.2538 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5838 -0.8096 2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 0.0050 2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 -2.2401 -2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 0.2433 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 -4.1366 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -3.3365 2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -0.1041 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 -0.9926 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 -2.3492 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7208 -1.4416 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -1.2706 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 3.7640 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 4.7188 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 3.8795 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 2.3722 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 3.0758 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 5.4361 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 4.4926 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 6.0058 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 1.8738 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 2.6626 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 1.7201 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 2.5225 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 2.5729 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.3909 -3.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.2959 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 -1.9540 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 0.4529 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 0.0084 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 0.5710 -3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -1.0278 -3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -1.7149 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -0.1401 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -1.1228 3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -3.3317 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -1.9444 -3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 -1.9780 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -0.2286 3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 1.1990 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 -0.3959 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -4.6435 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -4.8526 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -3.9129 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 -2.4975 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -3.9389 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -3.9576 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 0.1045 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 0.3045 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -3.0253 2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -2.9709 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8435 -1.6524 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2375 -0.2109 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0718 -1.7935 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 18 1 0 0 0 0 3 72 1 0 0 0 0 4 24 1 0 0 0 0 4 73 1 0 0 0 0 5 23 2 0 0 0 0 6 26 2 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 7 52 1 0 0 0 0 8 32 1 0 0 0 0 8 34 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 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 19 51 1 0 0 0 0 20 28 1 0 0 0 0 20 31 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 71 1 0 0 0 0 32 33 2 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > DB04845 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FABUFPQFXZVHFB-PVYNADRNSA-N/SDF?record_type=3d > [H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\C1=CSC(C)=N1 > InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 > FABUFPQFXZVHFB-PVYNADRNSA-N > C27H42N2O5S > 506.7 > 506.281443634 > 6 > 77 > 56.86362995150663 > 1 > 3 > 0 > 0 > (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione > 3.28 > 3.3935731543333327 > -5.16 > 0 > 3 > 0 > 14.42627559325354 > 13.845020296062923 > 2.729351082092086 > 112.05000000000001 > 136.7098 > 2 > 0 > 3.52e-03 g/l > ixabepilone > 0 $$$$