41867 -OEChem-10051719153D 68 72 0 1 0 0 0 0 0999 V2000 2.0549 1.0714 -0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 1.7441 -1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 -1.2476 0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 2.7328 2.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 1.6192 -1.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -3.3507 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -3.0702 -1.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 -4.9246 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 1.9450 -1.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6635 -2.8617 1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6918 2.4244 -0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 4.7302 1.6999 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 0.0887 -1.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6768 -1.9585 -0.2201 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6408 -1.0146 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -2.6248 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 -0.4254 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -1.6828 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 2.0799 -0.9893 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6410 3.4134 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 3.3954 1.1027 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7877 2.9401 0.9535 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8597 1.6236 0.1665 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8734 0.3927 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -3.0151 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 -2.1095 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -0.0376 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 -1.2898 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 1.2151 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -3.9960 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 0.8412 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 -1.7619 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6131 0.3683 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 -0.8881 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7392 1.1879 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9868 -1.3254 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9831 0.7481 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1066 -0.5057 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 3.5284 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 0.5132 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -1.5938 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 -0.5778 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 -3.0538 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 -3.4365 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 2.2381 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 3.6389 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 4.2061 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 2.7081 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 3.7104 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 0.8191 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -1.7631 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 0.2858 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 1.9741 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 1.0601 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 5.0367 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 5.4023 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -4.5630 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -3.4751 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 3.5674 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 1.9462 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -3.9451 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1093 -2.2987 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -4.4325 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8630 1.3771 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0760 -0.8458 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3351 3.7615 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 4.3956 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 3.3251 0.7446 H 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 23 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 22 1 0 0 0 0 4 59 1 0 0 0 0 5 24 1 0 0 0 0 5 60 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 25 2 0 0 0 0 8 30 1 0 0 0 0 8 63 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 35 1 0 0 0 0 11 39 1 0 0 0 0 12 21 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > DB00445 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AOJJSUZBOXZQNB-VTZDEGQISA-N/SDF?record_type=3d > COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O > 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-VTZDEGQISA-N > C27H29NO11 > 543.5193 > 543.174060775 > 12 > 68 > 0.9074815744635404 > 54.620989311351025 > 0 > 6 > 0 > 0 > (8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione > 1.41 > 0.5427175132460227 > -2.67 > 0 > 1 > 5 > 1 > 9.41094501738068 > 8.009651985429558 > 10.028287439881966 > 206.07 > 134.59369999999996 > 5 > 0 > 1.18e+00 g/l > biotin > 0 $$$$