11376392 -OEChem-10051722443D 79 83 0 1 0 0 0 0 0999 V2000 2.1440 0.7577 -0.6717 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 1.3305 2.5710 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 0.3287 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -2.8115 -0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -2.0518 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 0.3367 1.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -2.1682 1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 2.2811 -1.9612 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 -3.4191 -3.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -1.3404 0.6714 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5573 -0.3089 1.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0647 -0.5767 1.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7311 -0.7849 1.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4545 -0.5281 -0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0555 -0.2358 2.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 -0.4272 2.5708 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0316 -1.2788 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -1.4450 -1.1200 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0125 2.8268 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 2.9166 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 2.3531 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -0.6749 -0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8654 0.4570 2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -2.7879 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 0.3246 1.8699 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7041 0.3787 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 0.9004 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.7460 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 0.7848 3.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 1.8247 -2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 4.0751 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 4.2612 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 1.9595 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -2.0630 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -0.4757 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 1.3235 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 0.4650 -2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 1.4240 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 -2.9670 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 -3.2188 -2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 0.6806 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 -1.5654 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -1.0355 3.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 0.7165 3.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 -1.2697 3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 -2.0472 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -0.3102 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -1.1796 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 2.9803 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 1.4759 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 0.3513 3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -2.9066 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -3.4981 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -3.1202 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 -0.6126 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 0.9633 4.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 0.6234 3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 1.7122 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 0.8440 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6159 1.6482 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 2.2134 -3.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 4.6715 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 4.7083 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 3.8342 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 4.8682 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 4.1626 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 4.8210 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2648 1.8634 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0916 0.9453 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8648 2.3438 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 -2.8308 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -2.4208 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 -2.0354 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9092 -1.1697 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 -3.0723 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 2.0613 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.5401 -3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 -3.9085 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9888 -2.5412 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 75 1 0 0 0 0 5 28 1 0 0 0 0 5 39 1 0 0 0 0 6 27 2 0 0 0 0 7 28 2 0 0 0 0 8 38 2 0 0 0 0 9 40 3 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 29 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 36 2 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 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 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 37 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 M END > DB12322 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WUBKGTSFJSEIEM-NSHBDUGJSA-N/SDF?record_type=3d > C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1C(C)(C)C1(C)C)C(=O)OCC#N > InChI=1S/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3/t16-,18+,19+,21+,22+,28+,29+,30+,31+/m1/s1 > WUBKGTSFJSEIEM-NSHBDUGJSA-N > C31H39F2NO6 > 559.651 > 559.274544306 > 5 > 79 > 57.69324448501453 > 1 > 1 > 0 > 0 > cyanomethyl (1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(2,2,3,3-tetramethylcyclopropanecarbonyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate > 4.65 > 3.906353206666667 > -4.82 > 1 > 5 > 0 > 14.483946872056656 > 13.557125876171838 > -3.3935846054327676 > 113.69000000000001 > 141.4941 > 6 > 0 > 8.40e-03 g/l > cyanomethyl (1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(2,2,3,3-tetramethylcyclopropanecarbonyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate > 0 $$$$