3035016 -OEChem-10051722303D 60 64 0 1 0 0 0 0 0999 V2000 -2.3734 0.6160 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7135 0.5076 0.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 1.5137 0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -2.9803 -1.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 -3.7921 1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 4.5525 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3009 2.8832 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 2.5760 1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 -1.7831 -1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 -4.1426 -0.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 -3.1128 -0.2422 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6284 -1.7550 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -0.6316 0.2948 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5366 -3.0665 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -0.6827 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -1.8403 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 1.0349 0.6669 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8860 -3.5342 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 0.4226 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 -1.8538 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 2.5609 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 0.3963 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 -0.7407 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 3.1443 -0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2428 2.5017 -1.0847 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1165 0.9815 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 -3.6214 1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 1.5771 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 -0.7836 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 1.5361 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 0.3972 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 2.6488 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 0.3704 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2674 2.6181 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 1.4814 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6554 -1.7802 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -1.5116 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -0.7446 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 -3.0565 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -3.9796 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 0.6933 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 -5.0306 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 -3.9005 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 2.9756 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 2.8846 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 2.9627 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5151 2.8539 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0866 0.5212 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 0.6328 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -2.6210 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -4.2046 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -4.1265 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 1.2530 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 -3.4246 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 4.8813 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3423 3.8548 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 3.5469 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5840 -0.5038 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8739 3.4817 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9419 1.4602 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 53 1 0 0 0 0 4 20 1 0 0 0 0 4 54 1 0 0 0 0 5 18 2 0 0 0 0 6 24 1 0 0 0 0 6 55 1 0 0 0 0 7 25 1 0 0 0 0 7 56 1 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > DB06263 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VJZITPJGSQKZMX-XDPRQOKASA-N/SDF?record_type=3d > [H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1 > InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1 > VJZITPJGSQKZMX-XDPRQOKASA-N > C25H25NO9 > 483.473 > 483.152931389 > 10 > 60 > 48.752431196454076 > 1 > 5 > 0 > 0 > (7S,9S)-9-acetyl-9-amino-7-{[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy}-6,11-dihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione > 1.40 > 1.744690999259694 > -2.63 > 0 > 5 > 1 > 9.854413664644285 > 8.102917783573753 > 7.016372220823772 > 176.61 > 122.0095 > 3 > 1 > 1.14e+00 g/l > amrubicin > 0 $$$$