131769966 CDK 0409211652 39 43 0 0 0 0 0 0 0 0999 V2000 4.9504 -0.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 -0.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 -3.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6820 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5585 -1.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 -2.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 -3.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 1.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2901 0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0890 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0754 3.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 -3.2531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 -2.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6682 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4107 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1530 -2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1298 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 0.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1108 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8299 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8394 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 -2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8407 -3.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0876 1.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5757 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8233 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5724 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6656 -3.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3492 1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5656 3.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3458 2.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 3.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 4 20 1 0 0 0 0 5 24 1 0 0 0 0 6 26 1 0 0 0 0 7 28 2 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 39 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 M CHG 1 8 -1 M CHG 1 9 -1 M END > CHEBI:169429 > Doxorubicin-semiquinone > 2 > 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,10,12-tetrahydro-5H-tetracene-5,12-diolate > C27H31NO11 > 545.542 > 545.19081 > -2 > O(C1CC(O)(CC2=C1C(O)=C3C(=C2O)C([O-])C4=C(C3[O-])C(OC)=CC=C4)C(=O)CO)C5OC(C(O)C(N)C5)C > InChI=1S/C27H31NO11/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/h3-5,10,13,15,17,22-23,25,29,31,33,35-36H,6-9,28H2,1-2H3/q-2 > IYWNYPIEHPQZQA-UHFFFAOYSA-N $$$$