6440764 -OEChem-10061700033D 60 62 0 1 0 0 0 0 0999 V2000 0.4032 0.2416 4.2691 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 0.0490 -1.5293 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.0681 -2.1029 -1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 -1.4550 -4.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -1.0981 -2.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 1.3078 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 -0.1520 -1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 0.3204 -2.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 0.9110 3.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 -3.4409 1.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -1.8009 2.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 -0.5600 -0.3854 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 0.3717 0.9646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -0.4155 -0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2919 -0.8180 -3.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8959 -1.8646 -2.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3645 -0.0253 -2.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -1.0825 -1.6265 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2177 -1.3925 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -0.4905 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 -0.1194 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 -0.0206 1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 0.4642 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -1.6324 0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1246 0.0244 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 -1.2980 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 2.5059 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 -2.2657 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 0.1796 2.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 2.9795 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 3.2394 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 4.1999 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 4.4598 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 4.9401 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0879 -4.1596 2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -0.1968 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -2.8058 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 0.4648 -3.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 0.7490 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -1.5547 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 -2.1717 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -0.5072 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -0.7548 -4.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.8759 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2019 0.6955 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 0.3103 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -2.3486 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 -0.0734 4.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6315 -0.6495 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 -2.2059 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4594 -0.7948 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 0.3047 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 2.4360 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 2.8676 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 4.5749 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 5.0358 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 5.8904 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -3.5571 3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -4.4388 2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -5.0709 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 19 1 0 0 0 0 6 27 1 0 0 0 0 7 21 2 0 0 0 0 9 23 2 0 0 0 0 10 28 1 0 0 0 0 10 35 1 0 0 0 0 11 28 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 45 1 0 0 0 0 14 24 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > DB05116 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CFBLUORPOFELCE-BACVZHSASA-N/SDF?record_type=3d > COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(\C=C\Br)C(=O)NC1=O)OC1=CC=CC=C1 > InChI=1S/C21H25BrN3O9P/c1-13(20(28)31-2)24-35(30,34-15-6-4-3-5-7-15)32-12-17-16(26)10-18(33-17)25-11-14(8-9-22)19(27)23-21(25)29/h3-9,11,13,16-18,26H,10,12H2,1-2H3,(H,24,30)(H,23,27,29)/b9-8+/t13-,16-,17+,18+,35?/m0/s1 > CFBLUORPOFELCE-BACVZHSASA-N > C21H25BrN3O9P > 574.321 > 573.051179 > 6 > 60 > 50.22315526748778 > 0 > 3 > 0 > 0 > methyl (2S)-2-[({[(2R,3S,5R)-5-{5-[(E)-2-bromoethenyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}-3-hydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl)amino]propanoate > 1.33 > 1.257227430666666 > -3.85 > 1 > 3 > 0 > 10.35944778867041 > 9.621753890881072 > -3.2403221538573117 > 152.72999999999996 > 124.5892 > 11 > 0 > 8.09e-02 g/l > thymectacin > 0 $$$$