24872952 -OEChem-09051812073D 70 74 0 1 0 0 0 0 0999 V2000 6.2157 -0.6552 0.0958 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7322 2.1517 2.6118 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 3.4019 0.8244 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 2.6680 1.5468 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 0.8388 0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2263 -1.4384 1.5106 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7868 -0.4578 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 -1.3099 -0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 0.9787 -2.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 0.3288 0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2174 0.1213 1.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 0.1343 -0.4351 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3205 1.4200 -0.9885 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8519 1.3591 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -0.0480 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 1.1155 0.5344 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6386 -0.0870 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 1.7291 -2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 0.2934 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 -1.1385 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 2.0380 -2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 1.1583 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 2.3693 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -0.4735 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -2.3298 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 1.2598 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -0.3661 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 0.5028 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -3.1085 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.6619 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 0.6187 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 -4.2192 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -3.7726 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -4.5512 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2926 0.3782 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8840 0.0887 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1231 0.7235 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0444 -0.2891 2.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 0.7680 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9927 0.4611 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 2.2745 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 0.6113 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 2.3008 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 -0.9237 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 0.7841 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 -0.1396 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -1.0494 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 0.9015 -3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 2.5973 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 -1.3451 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7168 -1.0290 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 1.9677 -3.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 3.0760 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -1.1271 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 1.9482 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 -1.0037 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -2.8957 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -2.0989 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 -4.8303 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -4.0374 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4235 -2.3992 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2955 -1.2160 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 -5.4183 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 0.1025 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7761 0.9637 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 0.5247 3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6713 -0.4918 3.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4699 -1.1973 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1677 1.0332 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0591 0.4808 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 16 1 0 0 0 0 6 61 1 0 0 0 0 7 62 1 0 0 0 0 9 31 2 0 0 0 0 10 31 1 0 0 0 0 10 35 1 0 0 0 0 10 64 1 0 0 0 0 11 36 1 0 0 0 0 11 40 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > DB12198 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BVXLAHSJXXSWFF-KEKPKEOLSA-N/SDF?record_type=3d > [H][C@]12CCC3=C(C=CC(=C3)C(=O)NC3=C(C)N=CC=C3)[C@]1(CC1=CC=CC=C1)CC[C@](C2)(OP(O)(O)=O)C(F)(F)F > InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1 > BVXLAHSJXXSWFF-KEKPKEOLSA-N > C29H30F3N2O5P > 574.537 > 574.184443561 > 5 > 70 > 54.68768685002915 > 1 > 3 > 0 > 0 > {[(2R,4aS,10aR)-4a-benzyl-7-[(2-methylpyridin-3-yl)carbamoyl]-2-(trifluoromethyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]oxy}phosphonic acid > 3.95 > 3.070047118600932 > -5.89 > 1 > 5 > -2 > 5.665637690502693 > 0.44365639774330656 > 5.019627387967965 > 108.75000000000001 > 145.0585 > 7 > 0 > 7.37e-04 g/l > [(2R,4aS,10aR)-4a-benzyl-7-[(2-methylpyridin-3-yl)carbamoyl]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl]oxyphosphonic acid > 0 $$$$