68783 -OEChem-10051722313D 52 55 0 1 0 0 0 0 0999 V2000 -3.4802 -0.0253 -1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -0.2281 0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -0.8474 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -0.3088 0.2276 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2876 0.8889 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1174 0.7572 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7685 -0.5326 -0.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5223 0.1633 -0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5636 -1.5842 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 2.1025 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -1.7753 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 1.6750 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -0.6526 0.4343 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4087 -0.4866 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 1.9466 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 0.5786 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -0.5889 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -1.9559 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.8688 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -2.0065 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 0.4821 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 -1.8052 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 3.1372 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 -0.8028 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 0.9191 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 0.6798 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -0.4238 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -1.5513 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -2.4699 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 2.9933 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 2.3476 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -2.0307 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 -2.6421 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 1.9214 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 2.2412 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -0.6723 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -0.6415 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 0.3747 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -1.3660 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 2.9245 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -2.0470 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 -2.8250 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 -0.9475 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 -2.9084 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -2.0332 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 1.3317 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5063 -1.5139 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -2.4933 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9152 -2.3381 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 3.1212 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 3.2699 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 4.0277 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 43 1 0 0 0 0 2 17 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > DB11636 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KZUIYQJTUIACIG-YBZCJVABSA-N/SDF?record_type=3d > CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C > InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1 > KZUIYQJTUIACIG-YBZCJVABSA-N > C21H28O3 > 328.452 > 328.203844762 > 3 > 52 > 37.68673819639193 > 1 > 1 > 0 > 1 > (1S,2R,10S,11S,14R,15S)-14-acetyl-14-hydroxy-8,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one > 2.53 > 2.9825717726666676 > -4.43 > 0 > 4 > 0 > 17.608567467056236 > 12.699101228324896 > -3.8052038233175347 > 54.37 > 95.02879999999998 > 1 > 1 > 1.22e-02 g/l > (1S,2R,10S,11S,14R,15S)-14-acetyl-14-hydroxy-8,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one > 0 $$$$