Mrv0541 11291311022D 28 30 0 0 0 0 999 V2000 2.3645 -0.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9668 0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 -1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 1.2992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -0.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3522 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -0.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4158 1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -0.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -0.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2211 -1.5159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9356 -1.9284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6501 -1.5158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4933 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -2.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 -1.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 -1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 -0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 0.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 1 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 1 0 0 0 21 24 1 1 0 0 0 22 25 1 6 0 0 0 20 26 1 6 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 M END > DBMET00925 > drugbank > CC(=O)NCCC1=CNC2=C1C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2 > InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18?/m0/s1 > DRKQFNYKSNWOTC-PDHYLSHYSA-N > C18H22N2O8 > 394.3759 > 394.13761569 > 8 > 50 > -0.9997986283932028 > 38.4942505306899 > 1 > 6 > 0 > 0 > (2S,3S,4S,5R)-6-{[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > -0.15 > -0.9460748240000005 > -1.91 > 1 > -1 > 3 > -1 > 12.216513595211689 > 3.3185469719077902 > -1.5688610463960793 > 161.34 > 93.80939999999998 > 6 > 0 > 4.89e+00 g/l > tetrahydrofolic acid > 0 > DBMET00925 > N-Acetyl-5-hydroxytryptamine glucuronide $$$$