Marvin 02040818542D 39 43 0 0 0 0 999 V2000 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 11 3 1 0 0 0 0 3 4 2 0 0 0 0 16 4 1 0 0 0 0 2 5 2 0 0 0 0 6 2 1 0 0 0 0 6 3 1 0 0 0 0 6 14 2 0 0 0 0 7 5 1 0 0 0 0 4 7 1 0 0 0 0 7 15 2 0 0 0 0 5 8 1 0 0 0 0 8 18 1 0 0 0 0 1 9 2 0 0 0 0 31 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 2 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 32 21 1 6 0 0 0 23 21 1 6 0 0 0 29 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 1 0 0 0 27 29 1 0 0 0 0 27 28 1 1 0 0 0 29 30 1 1 0 0 0 31 38 1 0 0 0 0 32 33 1 0 0 0 0 33 38 1 0 0 0 0 36 34 1 0 0 0 0 34 35 1 0 0 0 0 38 36 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 6 0 0 0 M END > CHEBI:28748 > doxorubicin > 3 > CHEBI:42031; CHEBI:2496; CHEBI:22270 > DOXORUBICIN; Doxorubicin; Adriamycin; Adriamycin; 14-hydroxydaunorubicine; 14-hydroxydaunomycin; (8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione; (1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside > (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside > doxorubicinum; doxorubicine; doxorubicin > C27H29NO11 > 543.51930 > 543.17406 > 0 > COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO > InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 > AOJJSUZBOXZQNB-TZSSRYMLSA-N > 23214-92-8 > 23214-92-8 > DB00997 > C01661 > D03899 > LSM-4062 > LMPK13050001 > DM2 $$$$