444008 -OEChem-10051722303D 51 54 0 1 0 0 0 0 0999 V2000 -4.6538 -1.0740 1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -0.7765 0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.7112 0.0209 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2591 -0.5612 0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1029 0.7857 0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5869 -0.4404 -0.3632 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7542 -0.3007 0.2513 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5813 -1.7937 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 1.8377 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -1.7617 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 2.1050 -0.1052 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9246 1.2173 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -0.3814 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 -0.6750 2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 2.0613 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 0.7504 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 2.4180 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 -1.6466 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 -0.5745 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 0.8314 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 -1.4303 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -0.5049 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 -0.7971 -2.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 0.6791 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 0.7097 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.4068 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -1.8470 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -2.7177 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 2.7066 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 2.1778 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -1.9269 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -2.6155 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 2.9354 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 1.3859 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 1.7094 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 0.1623 2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -1.5908 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 -0.7168 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 2.2494 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 2.8821 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 3.3887 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 1.6731 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 2.4784 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -2.3439 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -2.1255 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -2.0117 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 1.5276 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 1.1897 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -0.9782 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 -2.3863 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 -0.9946 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 17 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 2 0 0 0 0 13 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 3 0 0 0 0 20 22 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 21 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > DB09070 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WZDGZWOAQTVYBX-XOINTXKNSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H] > InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1 > WZDGZWOAQTVYBX-XOINTXKNSA-N > C21H28O2 > 312.453 > 312.208930142 > 2 > 51 > 36.77145772465273 > 1 > 1 > 0 > 1 > (1S,9R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-9,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-2(7)-en-5-one > 2.69 > 3.100844062666668 > -4.64 > 0 > 4 > 0 > 17.59491284902249 > 16.265908469385543 > -1.6637843844844862 > 37.3 > 91.72979999999995 > 0 > 1 > 7.22e-03 g/l > livial > 1 $$$$