45359131 -OEChem-04181917113D 64 66 0 1 0 0 0 0 0999 V2000 -3.3648 -1.1379 1.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -0.2628 0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 1.8907 0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 2.9489 -0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 1.1718 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -1.5196 -0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -3.4232 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -2.6660 1.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 2.7846 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -1.0299 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 0.4131 -0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1846 -1.3893 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -1.9987 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0965 -3.4623 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4714 -2.8541 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 -3.7971 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 1.4053 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 0.8029 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 1.1345 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 0.8361 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 1.6545 0.1767 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4395 0.7621 -0.3515 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9428 1.0797 -0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2090 -0.7031 0.0195 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7848 -1.1274 -0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1242 1.4991 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 1.2007 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 1.5322 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 2.9990 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 3.7173 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -2.4614 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 0.4568 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -1.8482 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 -1.8308 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8232 -0.8145 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5037 -1.1827 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -3.0351 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -4.1085 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -3.6885 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5202 -3.0780 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 -4.8321 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8233 -3.7302 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 1.1239 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 1.3472 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 -2.0405 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 1.1176 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 0.6475 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 1.7928 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 0.8772 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 1.1091 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 -0.8609 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -1.1813 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 1.7713 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.2374 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0087 2.8226 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 4.0289 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 4.7531 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8083 3.5659 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 3.6096 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5244 2.3554 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 2.8480 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 1.1016 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 -1.3958 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 -4.3074 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 45 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 61 1 0 0 0 0 5 22 1 0 0 0 0 5 62 1 0 0 0 0 6 24 1 0 0 0 0 6 63 1 0 0 0 0 7 31 1 0 0 0 0 7 64 1 0 0 0 0 8 31 2 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 27 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 31 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 60 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > DBMET02411 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GRDOISGIGBUYGA-FRYOACGXSA-N/SDF?record_type=3d > CN(C)CC(C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1 > InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t15?,16-,17-,18+,19-,21?/m0/s1 > GRDOISGIGBUYGA-FRYOACGXSA-N > C22H33NO8 > 439.505 > 439.220617027 > 9 > 64 > 45.76759668880343 > 1 > 5 > 0 > 0 > (2S,3S,4S,5R)-6-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0.66 > -2.0865471516218075 > -2.37 > 1 > 3 > 0 > 12.214280322908081 > 2.9558529511753133 > 8.89644004697774 > 139.92000000000002 > 110.55369999999996 > 7 > 1 > 1.89e+00 g/l > 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]benzene-1,2-diol > 0 $$$$