Marvin 12141117162D 23 23 0 0 1 0 999 V2000 13.2020 -17.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9866 -16.4765 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.1860 -17.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4715 -17.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1860 -16.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9866 -17.8115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0485 -18.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2414 -18.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6895 -19.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4875 -15.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7731 -15.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0586 -15.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7731 -14.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0586 -13.8438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2020 -16.7314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2020 -15.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4875 -16.3190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7731 -16.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0586 -16.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7731 -17.5565 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 10.3441 -14.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6297 -13.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9151 -14.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 15 1 1 0 0 0 0 2 15 1 0 0 0 0 2 4 1 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 6 8 1 6 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 17 10 1 1 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > CHEBI:63404 > allylmercaptomethylpenicilloyl group > An organyl group formed from nucleophilic cleavage of the β-lactam ring of penicillin O. > 3 > AMMPO > (2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}acetyl > C13H19N2O4S2 > 346.46500 > 331.07862 > 0 > [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)CSCC=C)C(C)=O > 13930142 $$$$