Mrv0541 02231216122D 33 34 0 0 1 0 999 V2000 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1904 0.4849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 1.2695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9605 1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 2.6907 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1400 1.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 0.4849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 13 1 6 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 15 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M CHG 2 19 -1 32 -1 M END > DB02443 > drugbank > COC1=CC=CC(OC)=C1C(=O)N[C@H]([C@@H]1N[C@H](C([O-])=O)C(C)(C)S1)C(=O)OC[C@@H](N)C([O-])=O > InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/p-2/t9-,13-,14-,16-/m1/s1 > InChIKey=GFYFFUGNPVBDAK-APGPQJPKSA-L > 10 > 46.000944381075726 > 1 > 3 > 483.131150103 > -2 > C20H25N3O9S > 0 > (2R,4R)-2-[(1S)-2-[(2R)-2-amino-2-carboxylatoethoxy]-1-[(2,6-dimethoxyphenyl)formamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate > 0.85 > -4.575163399044632 > -2.74 > 483.492 > 0 > 2 > -1 > 2.414197358499552 > 1.0204146458833279 > 8.604316677187915 > 192.17 > 136.7036 > 11 > 1 > 9.49e-01 g/l > methicillin acyl-serine > 0 > DB02443 > experimental > Methicillin Acyl-Serine $$$$