240767 -OEChem-10051723093D 61 64 0 1 0 0 0 0 0999 V2000 -1.2192 -0.0560 1.2245 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 0.2143 1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 -2.5419 -1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2024 -0.3345 -1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9745 0.0756 2.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 1.2018 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -0.4666 -0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8722 0.8044 -0.4768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5794 0.6096 -0.9416 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2448 -0.5163 -0.0828 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1029 0.1001 -0.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1075 -1.5576 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -1.8152 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7211 1.8868 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 -0.7040 -0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1712 1.5097 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 1.9318 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 1.7707 -1.1868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8670 -0.9599 -2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 0.6761 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 -0.7526 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 -1.2459 -1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 -1.7216 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 3.1444 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 0.9025 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 -2.1443 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.4874 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0324 -0.1534 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 0.7875 1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 0.8416 3.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 1.0744 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 0.3260 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 -1.2708 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -2.5018 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -2.4745 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 2.8875 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 1.8858 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 1.5477 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 2.2884 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 2.6747 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 2.3332 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 1.4463 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -1.9922 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -0.9185 -2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -0.3569 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 -2.3188 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 -1.1192 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 -0.7362 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 -2.7336 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 -1.9224 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 3.5868 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 3.8404 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 3.0738 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 1.8734 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -2.1781 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -2.8316 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 -2.4734 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 -2.2669 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -0.1710 3.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 1.4481 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0828 1.3014 3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 50 1 0 0 0 0 4 21 2 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 30 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > DBSALT001065 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YRFXGQHBPBMFHW-SBTZIJSASA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])C[C@]([H])(C)C2=CC(=O)C=C[C@]12C > InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 > YRFXGQHBPBMFHW-SBTZIJSASA-N > C24H31FO5 > 418.505 > 418.215552261 > 4 > 61 > 44.158394638238576 > 1 > 1 > 0 > 1 > (1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl acetate > 2.76 > 2.8619894059999997 > -4.82 > 0 > 4 > 0 > 17.75892500970734 > 13.64056766824526 > -3.3934007191970164 > 80.67 > 110.01919999999996 > 3 > 1 > 6.27e-03 g/l > (1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl acetate > 0 $$$$