656958 -OEChem-12121822333D 81 83 0 1 0 0 0 0 0999 V2000 3.8967 -0.6230 0.6892 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 0.8949 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 -3.4774 -0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 2.9275 -1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -1.0316 1.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 0.3074 -0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 0.1255 0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3860 0.9064 -0.7888 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0522 1.4986 -0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7400 -1.3169 0.6227 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3891 2.3783 1.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4708 1.0011 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6197 0.0276 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 0.3392 0.1345 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1877 1.5932 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 1.8796 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -2.1191 -0.5705 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8302 1.3735 -1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -2.1490 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8748 -0.7653 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 2.3946 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 -2.1487 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 3.0499 1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 -3.0965 -1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 -2.7277 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -0.0024 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 -3.5167 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 0.5012 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2715 0.2855 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 -0.4348 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9578 -0.3902 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7561 1.6637 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8835 -1.7950 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8623 2.4466 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 0.2849 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -1.1740 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 3.2008 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 0.4411 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 1.8434 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5825 -0.7573 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4607 -0.2030 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -0.0970 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 0.8080 2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 2.2692 2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -1.7300 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3184 1.2572 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3959 2.0668 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -0.4120 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -0.9349 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 3.3490 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 1.8953 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 2.6557 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -2.4455 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 -1.6090 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -3.0600 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 3.7645 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 2.3263 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 3.6110 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -2.8349 -2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -4.1522 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -3.0092 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 -2.4961 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 -3.8386 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 -3.8137 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 -3.8881 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 0.5813 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 1.4821 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 1.2702 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 0.3915 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4903 -1.4300 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 -0.5640 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7723 0.1046 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2339 -0.4307 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 2.2339 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9020 1.6695 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8947 -2.2127 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4602 -1.8102 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3156 -2.4783 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8247 2.3463 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 2.1596 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7514 3.5127 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 17 1 0 0 0 0 3 63 1 0 0 0 0 4 16 2 0 0 0 0 5 26 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 2 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 33 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 34 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 M END > DB11468 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UURAUHCOJAIIRQ-QGLSALSOSA-N/SDF?record_type=3d > [H][C@@]12C(=O)CC[C@]11CC[C@@]([H])(C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSCCN(CC)CC > InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 > UURAUHCOJAIIRQ-QGLSALSOSA-N > C28H47NO4S > 493.742 > 493.322579687 > 4 > 81 > 57.98137140310314 > 1 > 1 > 0 > 0 > (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate > 4.47 > 4.501427563000002 > -5.97 > 1 > 3 > 1 > 14.425543437509173 > 9.507497628368789 > 66.84 > 140.74009999999998 > 10 > 1 > 5.24e-04 g/l > (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate > 0 $$$$