137553864 -OEChem-07311913283D 69 71 0 1 0 0 0 0 0999 V2000 1.4250 -0.4785 0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 -1.9303 -0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -3.3527 -1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -2.3269 -2.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 -3.3402 1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -1.4335 3.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 0.5835 2.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 0.6698 3.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -2.7472 -1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7002 -2.5413 -1.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 3.0823 0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 -0.9347 -2.6079 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -2.8480 -0.4575 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8527 -1.7621 -1.2673 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0949 -2.2696 0.8545 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8062 -1.0400 -0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0262 -1.4595 1.5822 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6342 -0.6378 2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 3.8785 0.3503 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4981 -1.3748 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 1.2375 2.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2368 2.4475 2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 0.1846 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 2.9808 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -0.3904 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -1.7840 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 3.7288 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0196 -0.2246 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 4.8961 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -1.2089 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 2.8323 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 -1.6209 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 2.2764 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 2.5587 -2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 1.4468 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 1.7290 -3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 1.1731 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 -3.7022 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -1.0519 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -1.6550 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -0.2094 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -2.0870 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 -2.6090 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -1.6014 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -3.8979 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 4.4531 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 1.5897 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 2.1314 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 3.1775 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 2.2467 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 2.3931 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 3.6577 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -0.0927 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 4.4810 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 4.2897 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 4.4081 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 5.4754 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 5.6224 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 0.2220 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -0.9120 4.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 -0.1751 3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 -2.9267 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 2.4855 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 2.9831 -3.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 1.0120 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2678 1.5140 -4.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 0.5249 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 -0.1757 -2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9156 -1.1760 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 18 2 0 0 0 0 8 21 1 0 0 0 0 8 61 1 0 0 0 0 9 26 1 0 0 0 0 9 62 1 0 0 0 0 10 32 2 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 11 52 1 0 0 0 0 12 32 1 0 0 0 0 12 68 1 0 0 0 0 12 69 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 19 24 1 0 0 0 0 19 29 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > DBMET02675 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NPOZFWTUATUTMU-DSENARESSA-N/SDF?record_type=3d > CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1 > InChI=1S/C25H32N2O10/c1-12(7-8-13-5-3-2-4-6-13)27-11-16(28)14-9-15(23(26)33)18(29)17(10-14)36-25-21(32)19(30)20(31)22(37-25)24(34)35/h2-6,9-10,12,16,19-22,25,27-32H,7-8,11H2,1H3,(H2,26,33)(H,34,35)/t12?,16?,19-,20-,21+,22-,25?/m0/s1 > NPOZFWTUATUTMU-DSENARESSA-N > C25H32N2O10 > 520.535 > 520.205695238 > 11 > 69 > 51.927058466920336 > 0 > 8 > 0 > 0 > (2S,3S,4S,5R)-6-(3-carbamoyl-2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > -1.7514883654396687 > 1 > 3 > 0 > 8.425631931585073 > 2.490719888043788 > 9.763063117540591 > 212.02999999999997 > 128.70789999999997 > 11 > 0 > (1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl benzoate > 0 $$$$