447865 -OEChem-08021911033D 75 76 0 1 0 0 0 0 0999 V2000 -8.0465 1.2392 0.1704 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 -0.2349 -0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 0.6930 0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 1.9230 -1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 0.1343 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 1.3777 -2.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 -0.1821 1.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6138 2.5674 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 0.9569 0.7997 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0699 -0.3777 0.1940 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9500 -1.6502 1.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9766 1.8304 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 1.5577 -0.4587 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5021 -2.1538 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 3.2056 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 3.7274 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 1.7822 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -2.4921 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 -1.5057 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 2.1841 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -3.1057 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 1.1941 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -3.3144 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -0.8477 -0.7973 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6218 -2.2076 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -2.9039 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 -4.0893 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 -0.4348 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 -0.3005 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 -0.1683 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 0.2305 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6998 1.0006 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2618 0.2947 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9398 0.0699 2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 0.7224 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 -0.5791 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 -2.4480 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 0.9205 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -3.0568 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 -1.4107 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 3.7376 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 3.9357 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 2.4778 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 4.3252 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 4.4139 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 3.3512 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 2.1518 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 2.6619 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 1.2075 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 -3.1878 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -1.5866 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6651 -1.1989 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 -0.7798 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 -2.4639 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 2.5993 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 2.9924 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 -4.0767 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -2.4629 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9964 -0.1499 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 1.1868 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -0.9068 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.8755 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 -2.0939 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -3.1351 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -3.4974 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -5.0178 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -4.3668 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 -0.1380 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8365 0.5653 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 -1.2104 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5035 -0.2343 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 1.4280 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3167 -0.5454 3.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1307 1.0177 3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8922 -0.4514 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 59 1 0 0 0 0 3 13 1 0 0 0 0 3 60 1 0 0 0 0 4 12 2 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 31 1 0 0 0 0 7 33 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 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 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 31 32 2 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END > DB01873 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XOZIUKBZLSUILX-GIQCAXHBSA-N/SDF?record_type=3d > [H][C@]1(C\C=C(C)/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1 > InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 > XOZIUKBZLSUILX-GIQCAXHBSA-N > C27H41NO5S > 491.683 > 491.270544117 > 5 > 75 > 55.61896814732853 > 1 > 2 > 0 > 0 > (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione > 4.54 > 5.096309272666666 > -5.30 > 0 > 2 > 0 > 14.728649129559692 > 14.089746225799484 > 2.726300031922144 > 96.72 > 136.04309999999998 > 2 > 0 > 2.46e-03 g/l > epothilone D > 0 $$$$