6915835 -OEChem-10051720423D 69 71 0 1 0 0 0 0 0999 V2000 7.9344 -2.0372 0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 1.7148 0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3043 -2.4405 -1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 1.1249 0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3264 1.1113 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0686 0.8264 -0.7413 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0726 1.3045 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 0.4637 -1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 0.0566 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 2.1047 0.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1131 -0.2199 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 2.4910 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -1.3577 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.5065 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 2.0297 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 1.9339 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.0032 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -0.9444 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3664 0.7321 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -0.7222 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8146 -1.7262 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 0.5629 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8859 -1.0916 0.6741 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3632 1.1905 -0.3194 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9182 -0.3289 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 0.1834 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5868 -1.6333 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0466 -2.3711 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1007 -1.4541 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 0.1017 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 1.7655 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 2.3561 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 0.9526 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -0.6019 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 0.7001 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 0.0724 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 0.2777 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 3.1270 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 3.3262 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 2.6677 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 2.5581 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -1.6380 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 -2.0752 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -2.2691 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -1.9030 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 2.8093 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 2.2710 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 0.9069 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3262 2.5749 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 2.2029 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.9552 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -1.9067 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 -2.6040 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 -2.1111 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 0.3214 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 1.3333 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 -0.8565 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8058 2.0330 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1771 0.6297 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0277 -0.0818 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5476 -2.8251 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 2.1323 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5075 -3.3611 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2277 -1.8130 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9661 -2.5390 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3791 -0.8590 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6055 -2.4249 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5017 -0.9530 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6906 -2.0059 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 61 1 0 0 0 0 2 24 1 0 0 0 0 2 62 1 0 0 0 0 3 27 1 0 0 0 0 3 69 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 52 1 0 0 0 0 19 25 3 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 M END > DB04796 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HHGRMHMXKPQNGF-WNSNRMDMSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)CC#CC(C)(C)O > InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1 > HHGRMHMXKPQNGF-WNSNRMDMSA-N > C26H40O3 > 400.603 > 400.297745148 > 3 > 69 > 48.703624843684636 > 1 > 3 > 0 > 1 > (1R,3R)-5-{2-[(1R,3aR,4E,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}cyclohexane-1,3-diol > 4.97 > 3.996074376000001 > -5.26 > 0 > 3 > 0 > 15.186891582885519 > 14.669887108185875 > -2.7003486210687973 > 60.69 > 121.56779999999999 > 5 > 1 > 2.21e-03 g/l > (1R,3R)-5-{2-[(1R,3aR,4E,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}cyclohexane-1,3-diol > 0 $$$$