9829419 -OEChem-01051815253D 69 73 0 1 0 0 0 0 0999 V2000 2.2076 0.7761 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 -1.6721 1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 1.2424 -0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 3.2615 0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.5671 -1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -3.4486 0.8614 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 -4.0114 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 2.0602 -0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 -2.8094 1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 2.7049 -0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 4.1868 2.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 -2.3017 -0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5964 -1.2845 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 -0.1168 -1.0656 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1397 -2.8687 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -0.5588 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -1.8356 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -3.4374 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 1.7243 -0.7433 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0317 3.0424 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 2.8977 1.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1620 2.3275 1.1663 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8160 0.3413 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 1.0241 0.3582 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2534 -2.1952 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -0.0228 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -1.2916 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -2.9122 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 0.4555 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 0.9434 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 -1.6938 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 0.5429 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 -0.7300 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6208 1.4476 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0604 -1.0983 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8974 1.0767 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1167 -0.1935 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6701 2.8602 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -0.8887 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -1.7999 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 0.3662 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -3.3694 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -3.6126 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 -4.1632 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -3.9973 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 1.9595 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 3.3559 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 3.8182 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 2.2035 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 2.1464 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.2740 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 -2.3433 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -2.4116 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -2.2415 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0293 0.2566 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 -0.4739 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0283 1.1329 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 4.8537 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 4.5713 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.0044 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 1.8336 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 -4.0751 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 -4.6093 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2573 -2.0826 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7283 1.7730 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1116 -0.4798 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 2.0946 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2915 3.8438 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7375 2.8127 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 52 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 60 1 0 0 0 0 5 23 1 0 0 0 0 5 61 1 0 0 0 0 6 25 1 0 0 0 0 6 62 1 0 0 0 0 7 28 1 0 0 0 0 7 63 1 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 34 1 0 0 0 0 10 38 1 0 0 0 0 11 21 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 28 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > DB05706 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RGVRUQHYQSORBY-JIGXQNLBSA-N/SDF?record_type=3d > COC1=C2C(=O)C3=C(O)C4=C(C[C@@](O)(CCO)C[C@@H]4O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C(O)=C3C(=O)C2=CC=C1 > InChI=1S/C27H31NO10/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,22+,27-/m0/s1 > RGVRUQHYQSORBY-JIGXQNLBSA-N > C27H31NO10 > 529.542 > 529.194796202 > 11 > 69 > 54.606704943542255 > 0 > 6 > 0 > 0 > (8R,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyethyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione > 1.07 > 0.6583391587044484 > -2.91 > 0 > 5 > 1 > 10.200876574390026 > 8.209373241789974 > 9.39319320800876 > 189.0 > 134.26329999999996 > 5 > 0 > 6.56e-01 g/l > (8R,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyethyl)-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione > 0 $$$$