71329 -OEChem-10051719103D 56 57 0 1 0 0 0 0 0999 V2000 0.7787 -2.9475 -0.6362 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 0.3437 0.5875 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 1.7306 -0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -4.0731 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -1.8583 -1.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7661 0.6531 0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 0.0022 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 1.9743 -0.3593 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7133 -3.5559 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 1.6008 -0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 1.5804 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 0.1408 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 3.1141 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -0.8335 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 2.6576 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 2.2978 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 -1.4009 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -1.1666 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -2.6343 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 -2.3013 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -2.0669 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 1.6998 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 1.6345 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.3513 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 2.0157 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 1.3186 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 1.9829 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 -2.2605 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -0.9995 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 1.6342 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 2.2557 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 -0.1102 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 0.0171 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 3.8860 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 3.5800 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 3.5591 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 2.1919 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 1.4457 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 3.1440 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 2.5539 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 -1.1471 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 -0.7425 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -2.7355 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -2.3268 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -4.2647 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 1.1048 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 2.2666 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 1.0438 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 2.2378 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 1.8253 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -1.8997 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.4288 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -3.0423 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 -0.7346 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -1.1964 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -1.8823 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 28 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 9 45 1 0 0 0 0 10 23 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 36 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 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > DB00204 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IXTMWRCNAAVVAI-UHFFFAOYSA-N/SDF?record_type=3d > CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1 > InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 > IXTMWRCNAAVVAI-UHFFFAOYSA-N > C19H27N3O5S2 > 441.565 > 441.139212369 > 6 > 56 > 0.9889059647706427 > 46.0314497578558 > 1 > 2 > 0 > 1 > N-[4-(2-{[2-(4-methanesulfonamidophenoxy)ethyl](methyl)amino}ethyl)phenyl]methanesulfonamide > 2.17 > 0.2379157528062352 > -4.35 > 0 > 1 > 2 > 1 > 10.777111708152624 > 10.145184001473007 > 8.989392984355275 > 104.81 > 113.27430000000003 > 9 > 1 > 1.98e-02 g/l > biotin > 0 $$$$