Marvin 03021015592D 22 23 0 0 0 0 999 V2000 12.6951 -16.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6951 -15.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9733 -16.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3826 -16.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2858 -16.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9733 -17.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5639 -16.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2858 -18.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5639 -17.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2858 -15.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5983 -15.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8764 -15.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2858 -18.8334 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4608 -18.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1108 -18.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2858 -19.6240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2858 -21.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9733 -20.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5639 -20.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5639 -20.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9733 -20.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2858 -22.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 10 5 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 9 8 1 0 0 0 0 13 8 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 14 13 2 0 0 0 0 15 13 2 0 0 0 0 16 13 1 0 0 0 0 19 16 1 0 0 0 0 21 16 1 0 0 0 0 18 17 1 0 0 0 0 20 17 1 0 0 0 0 22 17 1 0 0 0 0 21 18 1 0 0 0 0 20 19 1 0 0 0 0 M END > CHEBI:59007 > 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid > A 4-ethoxy-3-carboxybenzenesulfonamide in which the sulfonamide nitrogen is a member of a piperazine ring. > 3 > 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid > C14H20N2O5S > 328.38400 > 328.10929 > 0 > CCOc1ccc(cc1C(O)=O)S(=O)(=O)N1CCN(C)CC1 > InChI=1S/C14H20N2O5S/c1-3-21-13-5-4-11(10-12(13)14(17)18)22(19,20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18) > TXKSEEXWAGLOIY-UHFFFAOYSA-N > 9212723 $$$$