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-0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8715 0.8777 1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 -0.9566 -2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5398 -2.8856 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 -0.2316 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 -2.6549 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 1.9688 0.1078 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0244 1.6242 3.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 -2.1323 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -0.9153 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 3.3781 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1569 2.7462 -0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7139 4.4305 -0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7624 4.2037 0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5504 -2.8637 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 2.4498 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 0.7351 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3127 -0.7795 0.4699 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7523 -1.1942 0.7658 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7283 -0.5556 -0.2232 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4832 0.9541 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8510 -3.8306 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -4.6046 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3560 1.6090 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -5.5381 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7632 -6.2848 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 -1.7554 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 0.7434 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8353 -0.9168 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0218 0.5529 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4984 -0.4844 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9198 1.0820 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 1.2079 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3641 -0.3992 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 -0.2471 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2899 -1.5889 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6023 -3.5154 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5253 -2.4510 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3036 -3.5604 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -3.5974 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 1.7500 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6920 2.4816 3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0682 2.0021 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4486 0.9685 3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -0.5241 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 3.5650 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 2.5034 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 4.4466 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 4.4697 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -2.1457 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -3.4170 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 3.0905 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 2.6300 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 1.2157 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 -1.2908 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0257 -0.9479 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -1.0299 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 1.4502 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -3.2687 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -4.5391 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 3.2824 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 5.7388 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 4.8283 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -5.1874 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.8979 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1382 1.1955 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4200 1.4802 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 -0.7310 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -2.8684 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1703 -0.3637 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -6.2621 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -4.9607 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6245 3.3894 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -5.5879 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -6.9466 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -6.8969 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 5 40 1 0 0 0 0 6 30 1 0 0 0 0 6 80 1 0 0 0 0 7 32 1 0 0 0 0 7 81 1 0 0 0 0 8 33 1 0 0 0 0 8 82 1 0 0 0 0 9 37 1 0 0 0 0 9 87 1 0 0 0 0 10 38 1 0 0 0 0 10 88 1 0 0 0 0 11 39 1 0 0 0 0 11 89 1 0 0 0 0 12 43 1 0 0 0 0 12 92 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 47 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 21 27 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 29 2 0 0 0 0 25 28 2 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 41 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 1 0 0 0 0 36 73 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 40 43 1 0 0 0 0 40 77 1 0 0 0 0 41 42 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 44 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 M END > DB18537 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RZFRCPSGNXCKHX-BHFDYALXSA-N/SDF?record_type=3d > [H][C@@]12CCC(C)=C[C@@]1([H])C1=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C(CCCCC)C=C1OC2(C)C > InChI=1S/C33H50O12/c1-5-6-7-8-17-12-20(24-18-11-16(2)9-10-19(18)33(3,4)45-21(24)13-17)42-32-30(40)28(38)26(36)23(44-32)15-41-31-29(39)27(37)25(35)22(14-34)43-31/h11-13,18-19,22-23,25-32,34-40H,5-10,14-15H2,1-4H3/t18-,19+,22+,23+,25+,26+,27-,28-,29-,30-,31+,32+/m0/s1 > RZFRCPSGNXCKHX-BHFDYALXSA-N > C33H50O12 > 638.751 > 638.33022705 > 12 > 95 > 0.002200769461582129 > 69.54727795429669 > 0 > 7 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol > 1.9052533683333326 > 1 > 0 > 5 > 0 > 12.428122119297573 > 11.905290957891907 > -2.981083422322401 > 187.76 > 161.29120000000006 > 10 > 0 > (2S,3R,4S,5S,6R)-2-{[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromen-1-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol > 0 $$$$