448024 -OEChem-10051719593D 69 73 0 0 0 0 0 0 0999 V2000 6.6830 2.5046 -0.5928 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 1.7859 -0.9262 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 -2.6047 -0.3169 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 -3.5199 2.2371 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9816 3.4180 0.7638 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 3.8444 -1.2534 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1696 1.7853 1.6548 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5428 0.3402 0.0707 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 1.8011 -2.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2648 2.8070 -0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9127 1.3275 -2.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7466 2.7507 -1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 3.7002 -0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8861 0.6582 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 -1.0314 -0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 -0.0165 -1.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -0.5352 -2.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -0.7715 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -1.2801 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 0.7621 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -1.5256 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 1.3217 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 -0.6361 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 -2.2357 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 -1.7326 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -1.9921 2.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.8934 -2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 1.8502 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 -1.1684 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.4873 2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 1.3061 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -3.5451 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -2.4061 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 -2.6655 2.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 0.5458 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 2.3477 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -0.5775 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 2.3632 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 1.0783 1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 1.8192 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 -2.9006 -3.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 -2.8726 1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -4.5404 -1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6033 1.1793 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 2.8934 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -4.2264 -2.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 0.9327 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 1.3948 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -2.3669 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -1.1018 2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 -1.3682 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -1.8358 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 -2.0553 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 1.9234 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 0.9093 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 0.9131 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -3.8106 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -3.0247 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 -1.0036 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 2.7789 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 1.9550 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 1.8000 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -2.6663 -4.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -5.5795 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 -5.0235 -3.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 2.3563 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5539 3.5434 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4045 0.6674 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5686 2.3466 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 13 2 0 0 0 0 1 44 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 2 45 1 0 0 0 0 3 33 1 0 0 0 0 4 42 1 0 0 0 0 5 45 1 0 0 0 0 6 45 1 0 0 0 0 7 44 1 0 0 0 0 8 44 1 0 0 0 0 9 66 1 0 0 0 0 10 67 1 0 0 0 0 11 68 1 0 0 0 0 12 69 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 28 2 0 0 0 0 22 31 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 32 2 0 0 0 0 25 33 1 0 0 0 0 25 51 1 0 0 0 0 26 34 2 0 0 0 0 26 52 1 0 0 0 0 27 41 2 0 0 0 0 28 38 1 0 0 0 0 28 54 1 0 0 0 0 29 37 1 0 0 0 0 29 53 1 0 0 0 0 30 39 2 0 0 0 0 30 56 1 0 0 0 0 31 40 2 0 0 0 0 31 55 1 0 0 0 0 32 43 1 0 0 0 0 32 57 1 0 0 0 0 33 42 2 0 0 0 0 34 42 1 0 0 0 0 34 58 1 0 0 0 0 35 37 2 0 0 0 0 35 39 1 0 0 0 0 35 44 1 0 0 0 0 36 38 2 0 0 0 0 36 40 1 0 0 0 0 36 45 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 40 62 1 0 0 0 0 41 46 1 0 0 0 0 41 63 1 0 0 0 0 43 46 2 0 0 0 0 43 64 1 0 0 0 0 46 65 1 0 0 0 0 M END > DB02651 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BTAGTGWPDROBMG-UHFFFAOYSA-N/SDF?record_type=3d > OP(O)(=O)C(F)(F)C1=CC=C(CC(CC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)(N2N=NC3=C2C=CC=C3)C2=CC=C(F)C(F)=C2)C=C1 > InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44) > BTAGTGWPDROBMG-UHFFFAOYSA-N > C29H23F6N3O6P2 > 685.4474 > 685.096627737 > 8 > 69 > -3.3427749367696395 > 57.5332772498226 > 0 > 4 > 0 > 0 > ({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid > 3.64 > 5.1491616341982 > -4.53 > 1 > -3 > 5 > -4 > 0.9321971440536678 > -0.029216060431382234 > 0.45181541517372936 > 145.76999999999998 > 166.05829999999995 > 10 > 0 > 2.02e-02 g/l > biotin > 0 $$$$