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C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 3.9771 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0529 0.8899 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 0.7192 -2.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -0.1208 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 0.5016 -0.2082 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3892 0.8487 0.5204 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8710 1.8985 0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6525 1.8266 1.0629 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2901 -2.0575 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -0.3853 -0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3326 -1.4469 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 5.0316 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -2.4139 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 0.1732 -0.7666 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6899 0.3299 -1.8744 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0819 -0.0577 -1.3805 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4092 0.6243 -0.0515 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2707 0.4209 0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0802 -3.8298 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 -1.8225 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -4.6457 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 1.1874 2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -6.0858 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 -6.8960 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -8.3368 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8483 1.7851 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 1.8205 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3420 3.4938 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 3.5176 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0425 4.4217 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 5.3232 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 2.6443 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2427 1.7670 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 0.0030 -2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6968 0.9453 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 0.5110 -2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 1.6533 -3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0695 -0.0964 -3.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 0.0453 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 1.2375 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 2.4698 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 1.5401 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 0.0064 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9911 -2.8141 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 -1.7250 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 5.9407 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 4.7079 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 5.2802 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -0.8913 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 1.3579 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1770 -1.1467 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5874 1.6934 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1549 -0.6423 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -4.3001 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 -3.8573 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -1.8729 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -2.2824 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 2.1194 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 3.3884 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -4.6473 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 -4.1675 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 2.2649 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4224 0.8605 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3082 -1.4317 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 -6.0853 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 -6.5607 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9843 1.3132 -2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 -0.8777 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -3.4859 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 -6.4384 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 -6.8850 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 1.4554 3.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 -8.8327 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 -8.8974 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 -8.3858 1.4706 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 30 1 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 6 27 1 0 0 0 0 6 78 1 0 0 0 0 7 28 1 0 0 0 0 7 79 1 0 0 0 0 8 35 1 0 0 0 0 8 84 1 0 0 0 0 9 36 1 0 0 0 0 9 87 1 0 0 0 0 10 37 1 0 0 0 0 10 88 1 0 0 0 0 11 40 1 0 0 0 0 11 89 1 0 0 0 0 12 42 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 29 1 0 0 0 0 21 32 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 31 2 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 33 2 0 0 0 0 29 64 1 0 0 0 0 30 40 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 42 1 0 0 0 0 38 73 1 0 0 0 0 39 41 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 43 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 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 > DB18539 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XHNYCXIHZPYCRT-VSAHRBKJSA-N/SDF?record_type=3d > [H][C@@]1(O[C@@H]2[C@@H](CO)O[C@@H](OC3=CC(CCCCC)=CC4=C3[C@]3([H])C=C(C)CC[C@@]3([H])C(C)(C)O4)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > 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)41-31-29(40)27(38)30(23(15-35)43-31)44-32-28(39)26(37)25(36)22(14-34)42-32/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 > XHNYCXIHZPYCRT-VSAHRBKJSA-N > C33H50O12 > 638.751 > 638.33022705 > 12 > 95 > 0.0033337585036581443 > 69.45552723355675 > 0 > 7 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 1.9052533683333326 > 1 > 0 > 5 > 0 > 12.480728418132813 > 11.934114575569374 > -2.9810835652988272 > 187.76 > 161.29120000000003 > 10 > 0 > (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromen-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 $$$$