10048595 -OEChem-06271918183D 60 62 0 1 0 0 0 0 0999 V2000 2.8031 -0.9895 -0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -1.0473 0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 0.6557 2.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -1.6691 2.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 2.3616 0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -0.4593 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9092 2.0641 -2.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 -0.1159 -2.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -3.9609 -0.4511 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 0.3619 1.5833 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7306 -1.1518 1.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5704 0.9384 0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0495 -1.5139 0.1275 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9101 0.4322 -0.9402 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1366 -1.8961 -0.6465 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6678 -3.0010 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 0.7266 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -1.0515 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -5.0311 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 -4.5258 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 -6.2457 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 0.7582 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 1.8936 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 0.8406 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 3.1300 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 1.8289 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 2.0567 -1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 3.1947 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 4.2655 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 2.9672 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 4.1831 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 0.8455 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 -1.6210 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 0.6921 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0748 -2.6068 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 0.8783 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -2.3390 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -3.5196 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -2.5337 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -1.6615 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -0.2698 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 0.2138 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -2.6323 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 2.5975 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 -4.3511 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -5.3659 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 -4.1223 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 -3.7485 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 -5.3443 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -6.0020 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -6.6268 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 -7.0580 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 2.2783 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 -0.0376 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 0.8947 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2631 4.1346 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 2.1200 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 5.2264 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 2.9036 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 5.0689 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 42 1 0 0 0 0 4 11 1 0 0 0 0 4 43 1 0 0 0 0 5 12 1 0 0 0 0 5 44 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 7 17 1 0 0 0 0 7 53 1 0 0 0 0 8 17 2 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > DBMET02586 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PCALHJGQCKATMK-QVKBUXFFSA-N/SDF?record_type=3d > CC(C)NCC(COC1=CC=CC2=C1C=CC=C2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O > InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14?,17-,18-,19+,20-,22?/m0/s1 > PCALHJGQCKATMK-QVKBUXFFSA-N > C22H29NO8 > 435.473 > 435.189316898 > 9 > 60 > 45.39084120894097 > 1 > 5 > 0 > 0 > (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-yl]oxy}oxane-2-carboxylic acid > 0.88 > -1.3388066239285847 > -2.69 > 1 > 3 > 0 > 12.228318037733148 > 3.0268281378819073 > 9.576134992273746 > 137.71 > 109.10639999999997 > 9 > 1 > 8.88e-01 g/l > (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylic acid > 0 $$$$