42611099 -OEChem-10061700053D 55 58 0 1 0 0 0 0 0999 V2000 4.8180 0.7272 0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 0.5255 -1.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 0.4040 0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1700 -0.9459 0.2921 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6191 -0.7845 -0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1023 0.3040 0.4836 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3802 0.3358 0.5579 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7308 -0.8751 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1708 1.6052 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 1.6669 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 -2.1050 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 0.1667 -0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5598 -1.9831 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 -2.2056 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 1.6024 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 -1.3733 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 -1.0084 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 0.0976 2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 0.1214 2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 1.4986 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 0.2906 -0.4521 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9388 0.7361 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 1.1988 -2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 0.5880 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -1.1917 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -0.5262 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -0.6496 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 1.5819 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 2.5443 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 1.9224 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 2.4890 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 -3.0547 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -1.9770 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -2.6837 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -2.5380 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 -2.9954 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -2.5181 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 1.8541 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 2.4497 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -1.7456 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 -1.6983 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 -1.8094 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -1.3037 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -0.7611 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2765 -0.0661 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 0.9768 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -0.7934 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 0.0579 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 0.9563 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 1.4478 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 2.4216 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 0.1872 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 0.4398 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 1.3288 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 1.6092 -3.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 53 1 0 0 0 0 2 21 1 0 0 0 0 2 54 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 3 0 0 0 0 23 55 1 0 0 0 0 M END > DB06307 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CKAXZOYFIHQCBN-JRRMKBMNSA-N/SDF?record_type=3d > C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C > InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1 > CKAXZOYFIHQCBN-JRRMKBMNSA-N > C21H32O2 > 316.485 > 316.24023027 > 2 > 55 > 37.66490770990829 > 1 > 2 > 0 > 1 > (1S,2S,5R,7S,10R,11S,14R,15S)-14-ethynyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol > 3.49 > 3.3556085906666673 > -4.90 > 0 > 4 > 0 > 18.296396321121698 > 17.59493209190236 > -1.1827865773115303 > 40.46 > 92.101 > 0 > 1 > 3.98e-03 g/l > (1S,2S,5R,7S,10R,11S,14R,15S)-14-ethynyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol > 0 $$$$