17758920 -OEChem-10051720593D 44 46 0 0 0 0 0 0 0999 V2000 -1.7627 -0.2062 2.4589 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 1.0448 -1.7747 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 -1.0607 0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0510 -0.9412 -2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 0.2091 -3.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3177 -0.7184 1.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 -2.5808 1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 0.8520 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 1.5813 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 1.5396 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 0.9216 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 0.9009 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -0.4998 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 2.9003 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 0.1740 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 2.8585 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -0.9666 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 -0.3041 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 3.5389 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 0.0963 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 -0.7900 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 -1.5765 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3842 -1.2229 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -2.0096 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.1721 -2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.8329 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 -0.3711 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2520 -1.3646 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 -0.1260 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -1.1711 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -0.5954 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 1.3608 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 3.4450 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 3.3675 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 4.5657 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 -0.3146 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 -1.7183 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0129 -1.0848 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 -2.4839 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9353 -2.1698 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 0.2579 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7151 0.2435 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 -1.1126 -2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9919 -1.3443 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 43 1 0 0 0 0 5 25 2 0 0 0 0 6 28 1 0 0 0 0 6 44 1 0 0 0 0 7 28 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > DB07289 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XEQPGVUGYAUMSA-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)COC1=C(SC(=C1Br)C1=CC=CC(NCC2=CC=CC=C2)=C1)C(O)=O > InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26) > XEQPGVUGYAUMSA-UHFFFAOYSA-N > C20H16BrNO5S > 462.314 > 460.993255964 > 6 > 44 > -1.9983789676847565 > 42.937225213396914 > 1 > 3 > 0 > 1 > 5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid > 4.30 > 3.6152820061645055 > -5.73 > 1 > -2 > 3 > -2 > 4.499815852284124 > 2.9338612692654196 > 3.5846866734439353 > 95.86000000000001 > 110.10140000000001 > 8 > 1 > 8.68e-04 g/l > biotin > 0 $$$$