91488 -OEChem-10051722483D 55 58 0 1 0 0 0 0 0999 V2000 1.1813 0.3217 1.2649 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -3.0037 -0.3975 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -0.1586 1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 2.1625 -1.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -2.6424 1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4136 -0.2225 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8397 2.2577 0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 0.5689 1.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 0.1663 -0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9766 -0.9923 0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4120 -0.8386 -0.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0715 0.4830 -0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2062 -0.3467 0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3166 1.4665 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -2.2513 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 1.7149 -0.2741 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2447 -1.8545 0.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5540 0.6602 -0.6271 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2871 -2.0609 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 0.3028 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 -1.9032 -0.8036 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3197 -0.6240 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 0.3700 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 0.8833 -2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 1.8780 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -0.6437 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5186 1.8501 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 1.8618 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 0.5948 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -0.9999 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 -0.7908 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 1.4410 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.3309 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -2.5136 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 -3.1086 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 2.5412 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 -2.0675 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -2.9661 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 -2.2450 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 1.1979 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 0.3828 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -0.5491 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 -1.9079 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 1.9015 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 0.7323 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 0.1973 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 2.8460 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 -0.6642 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 2.9649 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -2.3755 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -1.5675 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 2.4230 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 2.0846 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 2.7724 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3629 2.1465 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 48 1 0 0 0 0 4 16 1 0 0 0 0 4 49 1 0 0 0 0 5 17 1 0 0 0 0 5 50 1 0 0 0 0 6 23 2 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 M END > DB12553 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UUOUOERPONYGOS-CLCRDYEYSA-N/SDF?record_type=3d > C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO > InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1 > UUOUOERPONYGOS-CLCRDYEYSA-N > C21H26F2O6 > 412.43 > 412.169744883 > 6 > 55 > 40.136654696800164 > 1 > 4 > 0 > 1 > (1R,2S,8S,10S,11S,13R,14S,15S,17S)-1,8-difluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one > 0.90 > -0.09802604666666628 > -3.08 > 0 > 4 > 0 > 13.353309450845234 > 11.750153880694397 > -3.3242123830072936 > 115.06000000000002 > 99.2062 > 2 > 1 > 3.42e-01 g/l > (1R,2S,8S,10S,11S,13R,14S,15S,17S)-1,8-difluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one > 0 $$$$