6035 -OEChem-12171917063D 28 29 0 1 0 0 0 0 0999 V2000 -2.5786 -2.8681 0.3447 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -0.1757 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 1.5745 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 -2.8695 -0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 2.8585 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3622 -0.3434 0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 0.6328 -0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 1.2469 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 0.5552 0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9646 0.9152 -0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6632 1.0917 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -0.5574 -0.2693 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5189 -1.9030 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 1.6663 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 -0.6883 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -1.0816 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -0.0541 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 0.2117 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.8092 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 0.4860 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 2.1359 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 -0.6523 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 -1.8831 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -2.2215 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 2.2905 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -1.4416 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4309 1.9751 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -3.7191 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB12028 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WOVKYSAHUYNSMH-RRKCRQDMSA-N/SDF?record_type=3d > OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(Br)C(=O)NC1=O > InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 > WOVKYSAHUYNSMH-RRKCRQDMSA-N > C9H11BrN2O5 > 307.098 > 305.985134119 > 5 > 28 > -0.03501069861070269 > 24.302419672389625 > 1 > 3 > 0 > 0 > 5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione > -0.97 > -0.6891104796666663 > -1.18 > 0 > 0 > 2 > 0 > 13.907879624506545 > 8.440323516707943 > -2.9780835921854685 > 99.1 > 58.66420000000001 > 2 > 1 > 2.04e+01 g/l > (2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide > 0 $$$$