52913524 -OEChem-05201910453D 58 61 0 1 0 0 0 0 0999 V2000 2.4460 0.8937 0.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -1.9944 -0.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 0.3110 -2.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 2.5970 -0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 3.1499 2.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 2.7322 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 2.0085 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 -0.6647 -0.8034 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7570 0.3257 -0.9279 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8473 -0.4703 0.5241 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3088 1.7512 -0.6061 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5526 1.7959 0.7230 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6003 -1.3292 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 3.1876 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 -1.1883 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -2.2609 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -1.9791 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -2.9108 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 -3.0516 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 -1.8105 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -3.7680 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 -0.7803 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 -5.1933 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 0.5261 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 -1.1401 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 1.4714 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 1.1179 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9823 -0.1922 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 3.5031 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 3.3623 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 -0.5477 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 0.0267 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 -0.7367 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 2.1316 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 1.5109 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 3.9317 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 3.4921 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -0.4619 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 -2.3827 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 -2.1095 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 0.5641 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 2.2750 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -3.7728 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -1.4825 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -2.7709 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -3.3584 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -3.8097 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 4.0435 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -5.2054 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -5.7941 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -5.6791 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 0.8326 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 -2.1537 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0304 -0.4785 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8932 3.1689 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 4.5480 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 3.9922 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 3.6565 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 40 1 0 0 0 0 3 9 1 0 0 0 0 3 41 1 0 0 0 0 4 11 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 48 1 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > DB15048 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XFJAMQQAAMJFGB-ZQGJOIPISA-N/SDF?record_type=3d > CCC1=CC=C(C=C1CC1=CC2=C(OCCO2)C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1 > XFJAMQQAAMJFGB-ZQGJOIPISA-N > C23H28O7 > 416.47 > 416.183503242 > 7 > 58 > 44.50735038466963 > 1 > 4 > 0 > 1 > (2S,3R,4R,5S,6R)-2-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-ethylphenyl}-6-(hydroxymethyl)oxane-3,4,5-triol > 1.96 > 1.7788415176666663 > -3.09 > 0 > 4 > 0 > 13.464339675723727 > 12.573194132264755 > -2.979190369012958 > 108.61000000000001 > 109.51310000000002 > 5 > 1 > 3.41e-01 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$