Mrv2104 05272302072D 32 32 0 0 0 0 999 V2000 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -5.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -5.5736 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2700 -4.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -3.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -2.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -2.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -3.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -3.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -4.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -3.5468 0.0000 N 0 3 0 0 0 1 0 0 0 0 0 0 3.7806 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -5.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -5.5736 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2700 -1.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -1.2082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 1.9101 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4304 2.0660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0802 2.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 0.0391 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8101 -0.7404 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0802 0.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 8 19 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 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 21 29 2 0 0 0 0 M CHG 7 3 -1 15 1 18 -1 25 1 26 -1 30 1 31 -1 M RAD 1 15 2 M END > NP0339793 > NP-MRD > [N+]C(CCC(=O)NC(CSC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC([O-])=O)C([O-])=O > InChI=1/C16H17N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/q+1/p-2 > LQUNHXCQYCVLGL-UHFFFAOYNA-L > C16H15N5O10S > 469.38 > 469.054511457 > 10 > 47 > 41.814883467694315 > 0 > 2 > -1 > 0 > [1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl}carbamoyl)propyl]azaniumyl > -1.7725379402092785 > 0 > 1 > -1 > 2.9632961207178687 > 2.2857234707101557 > -1.938021998897374 > 247.79999999999995 > 126.48419999999999 > 13 > 1 > (1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}propyl)ammonio > 0 > NP0339793 > 2,4-dinitrophenyl-S-glutathione $$$$