45375808 -OEChem-10051721593D 65 67 0 1 0 0 0 0 0999 V2000 -2.0848 -2.1419 -0.7875 P 0 0 1 0 0 0 0 0 0 0 0 0 4.3211 -2.4863 0.7512 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -1.3406 -0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -3.0412 2.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 -2.7017 -0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 1.4873 -0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 -0.5885 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 -2.8751 -1.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 4.5792 0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 1.0574 0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 0.1505 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 0.7112 0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 3.0255 0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -2.1831 0.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -1.4164 1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3143 -1.9347 1.8218 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0845 -0.6684 -0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5357 -2.3229 0.5758 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4986 -0.6426 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -2.3402 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 1.7163 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 1.0542 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 2.3067 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 3.4164 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -1.2810 0.7485 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1519 -1.9010 1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 0.0305 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -0.1398 -2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -1.0500 -3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 1.2274 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 2.3665 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -0.5928 -4.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 1.6848 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 2.6855 2.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3741 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 0.7746 -4.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -1.1513 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -0.7455 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 -3.2982 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 0.2093 2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 -1.2967 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 -0.2821 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 -1.3739 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -3.0858 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -3.3502 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 0.2728 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 3.7645 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 2.5371 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.1137 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 -1.1085 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 -2.0936 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 -1.2242 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 -2.8458 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 2.4183 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 -2.1224 -3.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 1.9404 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -1.3013 -4.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 2.7494 -3.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 1.9638 3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 3.6884 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8275 2.6226 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 3.1182 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 4.3892 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 3.3614 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 1.1306 -5.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 16 1 0 0 0 0 4 45 1 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 7 28 1 0 0 0 0 9 24 2 0 0 0 0 10 27 1 0 0 0 0 10 31 1 0 0 0 0 11 27 2 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 13 47 1 0 0 0 0 14 25 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 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 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 54 1 0 0 0 0 32 36 2 0 0 0 0 32 57 1 0 0 0 0 33 36 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > DB08934 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TTZHDVOVKQGIBA-IQWMDFIBSA-N/SDF?record_type=3d > CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1 > InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 > TTZHDVOVKQGIBA-IQWMDFIBSA-N > C22H29FN3O9P > 529.458 > 529.162544687 > 6 > 65 > 49.892479808895715 > 0 > 3 > 0 > 0 > propan-2-yl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate > 1.63 > 1.2836041453333324 > -2.81 > 1 > 3 > 0 > 10.386302898249347 > 9.701230061122487 > -3.8535951513649893 > 152.73000000000002 > 121.59160000000003 > 11 > 0 > 8.24e-01 g/l > isopropyl (2S)-2-{[(S)-[(2R,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy(phenoxy)phosphoryl]amino}propanoate > 0 $$$$