6215 -OEChem-10161816443D 62 66 0 1 0 0 0 0 0999 V2000 1.4587 0.1166 -1.2067 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 2.6666 1.5294 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 0.4613 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 2.2801 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -2.8087 0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 -0.6757 1.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 -2.6106 -0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 0.4455 -1.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -0.6448 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6492 0.6328 0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7968 0.3557 1.0427 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8780 -0.0076 0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4716 -0.5879 -0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9569 1.2530 1.0084 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5116 1.5850 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -1.5420 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -1.8555 -0.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9970 -0.8420 0.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5759 1.6733 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -1.4082 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 1.4442 1.4972 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0465 -0.9363 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 1.7773 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 0.5295 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -1.6455 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 -1.6461 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -2.1985 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 1.7168 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 2.7106 -2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 0.9339 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 -1.2457 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 0.0729 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 1.0863 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 -0.1286 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 1.1695 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 1.3785 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 2.6332 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 -1.0576 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 -2.4951 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 -2.3326 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 2.2895 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 2.2709 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -0.8557 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -2.3782 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -1.6085 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 1.0165 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.2958 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 -2.7160 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -1.5655 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -2.6388 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 -3.5196 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5381 -3.0012 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -2.0364 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 1.2917 -2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5391 1.0881 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3749 2.7111 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 2.7739 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 2.3481 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 3.7281 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 1.9128 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0991 -1.8783 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -1.9250 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 3 12 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 17 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 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 33 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 26 50 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 M END > DB00591 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FEBLZLNTKCEFIT-VSXGLTOVSA-N/SDF?record_type=3d > [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO > InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 > FEBLZLNTKCEFIT-VSXGLTOVSA-N > C24H30F2O6 > 452.4882 > 452.201045102 > 6 > 62 > 44.84182741241134 > 1 > 2 > 0 > 1 > (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 2.47 > 1.6043985689999987 > -3.92 > 0 > 5 > 0 > 13.963875396267586 > 13.383678459258373 > -3.332086186104937 > 93.06 > 111.4132 > 2 > 1 > 5.47e-02 g/l > (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 0 $$$$