443943 -OEChem-10051722163D 63 67 0 1 0 0 0 0 0999 V2000 5.4544 2.7540 -1.1637 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -0.4209 -1.1586 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5535 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -2.2240 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 2.7771 0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 0.8437 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6907 -0.8043 -1.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 0.6451 0.4789 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5961 -0.6511 0.6959 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8671 -0.4037 1.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7982 0.0296 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5703 0.4041 -0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4938 -1.4872 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -1.1455 1.1404 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7424 1.4185 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 1.6731 -0.4638 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1159 0.6227 0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5865 -1.7439 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 1.5241 1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -0.7298 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -1.5524 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 1.0115 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -1.8460 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 1.2100 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 1.5706 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 1.0932 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8956 -1.1839 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 2.1853 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -1.8075 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -2.8652 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 -0.3439 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -1.1955 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 0.1623 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -1.1868 2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 -2.5568 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -0.9615 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 0.8527 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 2.3830 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 2.0001 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 -2.2786 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -2.3875 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 1.7588 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 1.0464 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 2.4836 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 -1.0541 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 -2.5392 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 0.6870 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 2.2649 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 1.5023 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 1.3446 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 2.6186 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 3.5398 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6401 1.4407 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7477 1.6984 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3137 -2.1509 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.0150 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 1.9016 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 -2.7884 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -1.4795 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 -1.1059 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -3.8697 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 -2.9217 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -2.5924 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 16 1 0 0 0 0 5 52 1 0 0 0 0 6 22 2 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 31 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > DB06786 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MUQNGPZZQDCDFT-JNQJZLCISA-N/SDF?record_type=3d > [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 > MUQNGPZZQDCDFT-JNQJZLCISA-N > C24H32ClFO5 > 454.96 > 454.19223 > 5 > 63 > 46.60725286381555 > 1 > 1 > 0 > 1 > (1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-one > 3.31 > 3.300886228333331 > -4.61 > 0 > 5 > 0 > 15.037330728878644 > 13.632762911940176 > -3.3888281303583305 > 72.83 > 113.54749999999999 > 2 > 1 > 1.12e-02 g/l > halog > 0 $$$$