71316322 -OEChem-11061912493D 27 28 0 1 0 0 0 0 0999 V2000 -3.0982 0.7206 0.9498 S 0 0 2 0 0 0 0 0 0 0 0 0 2.9481 -2.4354 0.5332 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -0.5961 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 2.0157 0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 -1.6247 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 2.5008 -0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 0.3204 -0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 1.0791 -0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -0.3890 0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 0.5820 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3048 0.9022 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 -0.3994 -0.4690 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4718 -1.7412 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.9514 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 1.3606 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -1.2204 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -0.1238 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 1.3871 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 0.1697 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 1.9052 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 0.0927 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -2.1000 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 -2.4969 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -1.7272 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -2.5003 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.3139 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 0.3399 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 15 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 15 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 16 17 1 0 0 0 0 M END > DBMET02868 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DMOMZPWPIDCLMB-WYDPKHCQSA-N/SDF?record_type=3d > NC1=NC(=O)N(C=C1F)[C@@H]1C[S@@+]([O-])[C@H](CO)O1 > InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+,17+/m0/s1 > DMOMZPWPIDCLMB-WYDPKHCQSA-N > C8H10FN3O4S > 263.24 > 263.037605151 > 6 > 27 > 22.29524833907971 > 1 > 2 > 0 > 0 > (2R,3R,5S)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)-1,3-oxathiolan-3-ium-3-olate > -1.24 > -2.2708213906666663 > -1.11 > 0 > 2 > 0 > 18.68184151471832 > 14.010262300307126 > 1.4213889745737496 > 105.22 > 56.325500000000005 > 2 > 1 > 2.06e+01 g/l > (2R,3R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-1,3-oxathiolan-3-ium-3-olate > 0 $$$$