4097 -OEChem-10051719263D 51 53 0 0 0 0 0 0 0999 V2000 -1.1388 -0.1020 -0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 0.0581 0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -0.0071 1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7896 -0.1421 0.2722 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5404 -0.1719 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 1.1310 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0233 -0.1716 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8622 -1.3528 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 -0.1103 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7881 2.3421 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 -1.4565 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 -0.0464 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -0.0481 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 1.2301 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 -1.2686 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 1.2109 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -1.1487 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 2.4584 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 -2.5462 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 2.3991 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 -2.2852 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 3.6436 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 -3.6801 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 3.6139 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 -3.5495 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.1188 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 0.6188 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8192 1.1108 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 1.1209 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9190 -0.0874 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9760 0.6660 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8947 -1.4657 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 -2.2492 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -1.1697 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 0.8054 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -0.9781 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 3.2370 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8512 2.4303 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6303 2.4387 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9302 -1.4805 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1904 -1.5291 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 -2.3601 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 -0.0884 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 2.4985 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -2.6648 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 2.3838 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 -2.1914 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 4.5895 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -4.6647 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 4.5365 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 -4.4322 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M CHG 1 4 1 M END > DB00940 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GZHFODJQISUKAY-UHFFFAOYSA-N/SDF?record_type=3d > CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12 > InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1 > GZHFODJQISUKAY-UHFFFAOYSA-N > C21H26NO3 > 340.436 > 340.191268703 > 1 > 51 > 0.9999999999960266 > 37.44128281437479 > 1 > 0 > 1 > 0 > diethyl(methyl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium > 0.50 > -0.46935640547174495 > -6.45 > 1 > 1 > 3 > 1 > 17.628290035735592 > -3.708459111192725 > 35.53 > 110.41690000000001 > 7 > 1 > 1.32e-04 g/l > tetrahydrofolic acid > 1 $$$$