10339969 -OEChem-08272115373D 48 51 0 1 0 0 0 0 0999 V2000 -5.7170 0.6165 0.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 1.0934 -1.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 2.7137 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 -2.7340 0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 3.0172 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 -2.2558 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -1.9431 -0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 0.0775 0.2708 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2154 -1.2273 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 1.0838 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 -1.8700 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 0.4983 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 -0.8874 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7575 -0.1535 -1.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8948 1.3697 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 -1.3798 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 0.8708 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -0.5041 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -1.1177 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 1.8086 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -1.0469 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -0.1104 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 1.2677 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -0.6111 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 2.1453 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 0.2670 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 1.6422 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 -2.6307 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0406 -1.9448 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 -1.0025 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 1.4929 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 1.9350 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -2.3572 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -2.6481 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8622 -0.5412 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5799 0.7549 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 -1.1593 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6712 -2.1360 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8273 -0.7919 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 1.4534 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 2.9302 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -3.2009 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 3.2217 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5364 -0.1128 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 2.3237 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 -2.3844 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 -3.7057 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 -2.3799 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 36 1 0 0 0 0 2 14 1 0 0 0 0 2 40 1 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > DBMET03411 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FCGIQQFXNIJXMK-SSKGYDFUSA-N/SDF?record_type=3d > COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(CC3)C(C)O)C(O)=C1C2=O > InChI=1S/C21H20O7/c1-9(22)21(27)7-6-10-12(8-21)19(25)15-16(17(10)23)20(26)14-11(18(15)24)4-3-5-13(14)28-2/h3-5,9,22-23,25,27H,6-8H2,1-2H3/t9?,21-/m1/s1 > FCGIQQFXNIJXMK-SSKGYDFUSA-N > C21H20O7 > 384.384 > 384.120902984 > 7 > 48 > -0.018177031781901155 > 39.56694430552261 > 1 > 4 > 0 > 1 > (8R)-6,8,11-trihydroxy-8-(1-hydroxyethyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione > 2.57 > 3.1696815709999995 > -3.15 > 0 > 0 > 4 > 0 > 10.49686394608275 > 8.74705404797553 > -3.1289229426562657 > 124.29 > 101.32839999999999 > 2 > 1 > 2.70e-01 g/l > (8S,10S)-6,8,10,11-tetrahydroxy-8-(1-hydroxyethyl)-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione > 0 $$$$