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2.4887 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 1.7336 -0.5649 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5162 1.0789 2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -0.5461 3.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 1.9752 -2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 2.9919 -0.5525 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0116 2.8236 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4069 -0.5464 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 1.8443 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 5.3161 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6164 -0.5319 1.7307 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6827 -1.1776 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 -0.5423 0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8410 1.6860 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 0.7080 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1791 -1.6618 -0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3608 0.7468 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 -1.9145 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9544 -0.6315 2.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 -1.4577 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -2.3549 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 -1.7530 -2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -0.2708 2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 -3.8001 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -1.3262 -3.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 -2.3574 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0620 -0.5726 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0429 0.9781 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 -1.5564 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 -1.5157 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4925 -2.4505 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -0.0500 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7363 -1.0012 3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 2.9624 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5827 -3.0501 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2632 -4.2277 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5279 -3.1357 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 3.2608 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 2.7127 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 2.6155 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 1.4236 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8590 -0.5557 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 1.3132 3.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5069 1.2270 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8303 1.8061 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 -0.1912 4.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 -1.5979 3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 0.0150 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 -3.8375 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 2.3424 -3.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 2.6309 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 0.9701 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 1.8665 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 3.3004 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 3.5530 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 1.1127 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 5.4845 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 5.4427 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 6.0742 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 -1.4447 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9925 -0.7338 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 2.3943 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 0.7469 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 1.6249 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 -2.6089 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -2.1492 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 -0.6995 3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5854 0.2429 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 -1.5280 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 -0.4353 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 -1.8735 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 -2.6189 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -0.8628 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 -0.1659 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -0.1724 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -1.2874 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 0.7466 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -4.4352 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -3.9805 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -4.1399 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -2.4155 -3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -0.8573 -3.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 -1.0907 -4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 61 1 0 0 0 0 3 15 1 0 0 0 0 3 68 1 0 0 0 0 4 16 1 0 0 0 0 4 72 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 27 2 0 0 0 0 8 31 1 0 0 0 0 8 44 1 0 0 0 0 9 32 1 0 0 0 0 9 96 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 45 1 0 0 0 0 12 17 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 26 1 0 0 0 0 25 73 1 0 0 0 0 26 28 2 0 0 0 0 26 74 1 0 0 0 0 27 31 1 0 0 0 0 28 33 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 30 38 1 0 0 0 0 30 79 1 0 0 0 0 31 37 2 0 0 0 0 32 35 1 0 0 0 0 32 80 1 0 0 0 0 33 36 2 0 0 0 0 33 81 1 0 0 0 0 34 36 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 39 1 0 0 0 0 35 41 1 0 0 0 0 35 84 1 0 0 0 0 36 42 1 0 0 0 0 37 40 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 40 2 0 0 0 0 39 89 1 0 0 0 0 40 43 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 M END > DB06733 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XDHNQDDQEHDUTM-JQWOJBOSSA-N/SDF?record_type=3d > CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C > InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1 > XDHNQDDQEHDUTM-JQWOJBOSSA-N > C35H58O9 > 622.84 > 622.408083448 > 8 > 102 > 69.33031918961508 > 0 > 4 > 0 > 0 > (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one > 3.89 > 5.081522923 > -4.60 > 0 > 2 > 0 > 14.36775477175016 > 11.6894535546142 > -0.7344085907907704 > 134.91000000000003 > 174.52820000000006 > 7 > 0 > 1.55e-02 g/l > bafilomycin A1 > 0 $$$$