Marvin 04230812562D 14 13 0 0 0 0 999 V2000 2.3625 -1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 -0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.8536 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0804 1.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 0.2089 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2232 -0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0929 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M CHG 2 8 -1 11 1 M END > 3-(acetyloxy)-4-(trimethylazaniumyl)butanoate > 66.43 > [5.4]:-3.49 [7.4]:-3.47 [9.4]:-3.47 $$$$ Marvin 04230812562D 11 11 0 0 0 0 999 V2000 5.6679 0.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -0.1286 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8071 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 1 10 -1 M ISO 1 3 14 M END > 5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate > 80.59 > [5.4]:-2.19 [7.4]:-3.98 [9.4]:-4.43 $$$$ Marvin 04230812562D 10 9 0 0 0 0 999 V2000 6.3936 0.1503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6796 -0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 0.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -0.2630 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -0.6764 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3996 0.4563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2263 -0.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M CHG 3 1 1 8 -1 9 -1 M END > 2-oxo-3-(phosphonatooxy)propan-1-aminium > 126.94 > [5.4]:-2.55 [7.4]:-2.13 [9.4]:-3.56 $$$$ Marvin 04230812562D 12 13 0 0 0 0 999 V2000 4.9232 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -0.8089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 0.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -0.9696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 6 12 2 0 0 0 0 M ISO 3 4 14 10 14 12 14 M END > 9-ethyl-9H-purin-6-amine > 105.61 > [5.4]:-0.2 [7.4]:0.04 [9.4]:0.05 $$$$