83845 -OEChem-08252118403D 69 73 0 1 0 0 0 0 0999 V2000 -2.4468 0.5043 0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 -2.0070 -0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 1.2260 0.4567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 -4.7059 -0.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 3.8145 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.4682 1.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -3.5478 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 2.0767 0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 -2.7914 -1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 2.8411 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 4.6245 -1.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -2.5858 0.3369 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6995 -1.5437 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -0.3335 1.1851 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1920 -3.0822 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 -0.7146 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 -1.9913 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5633 -3.7651 0.6384 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3360 1.4222 0.8543 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8804 2.8553 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 3.2236 -0.8952 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5827 2.9426 -1.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6085 0.2425 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -2.2934 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9396 1.4898 -0.9313 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8979 -0.0649 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -1.3334 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0035 -3.3138 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4071 1.1729 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 0.9603 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -1.6760 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 0.6194 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -0.6530 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 1.5805 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 -0.9645 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 1.2662 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -0.0036 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 3.0407 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -2.0172 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 -1.1797 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 0.1660 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 -3.6002 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -3.7952 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -4.2786 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 1.2961 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 2.9912 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 3.5360 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 2.6091 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 3.1273 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 0.8051 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 -2.6496 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6623 -4.1893 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1702 -2.7420 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3474 -2.7220 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 -4.3459 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6837 1.4051 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5965 0.1080 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0709 1.7162 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 4.7993 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 5.2256 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3259 3.7883 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 1.5554 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 -4.1974 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 -1.9472 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 2.0065 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8911 -0.2458 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.2624 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 4.0102 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4247 3.0546 2.0597 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 51 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 55 1 0 0 0 0 5 22 1 0 0 0 0 5 61 1 0 0 0 0 6 23 1 0 0 0 0 6 62 1 0 0 0 0 7 24 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 59 1 0 0 0 0 11 60 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 24 1 0 0 0 0 18 28 1 0 0 0 0 18 44 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 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 29 1 0 0 0 0 25 50 1 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 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 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 > DBMET03404 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HJEZFVLKJYFNQW-FKKRWUELSA-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(C)O)C(O)=C1C2=O > InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11?,14-,16-,17-,22+,27-/m0/s1 > HJEZFVLKJYFNQW-FKKRWUELSA-N > C27H31NO10 > 529.542 > 529.194796202 > 11 > 69 > 1.00148260680399 > 54.359570058181646 > 0 > 6 > 0 > 0 > (8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(1-hydroxyethyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione > 1.13 > 1.0058453226868882 > -2.78 > 0 > 1 > 5 > 1 > 10.231209696565859 > 8.212383595067953 > 9.522200275976335 > 189.0 > 133.81669999999997 > 4 > 0 > 8.70e-01 g/l > 13-dihydrodaunorubicin > 0 $$$$