Mrv0541 08131209232D 32 32 0 0 0 0 999 V2000 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 5 4 1 0 0 0 0 8 2 2 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 6 1 0 0 0 0 14 8 1 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 16 9 1 0 0 0 0 17 8 1 0 0 0 0 9 18 1 1 0 0 0 19 6 1 4 0 0 0 19 15 2 0 0 0 0 10 20 1 1 0 0 0 20 12 2 0 0 0 0 21 11 1 0 0 0 0 12 22 1 4 0 0 0 23 13 2 0 0 0 0 24 13 1 0 0 0 0 25 15 1 0 0 0 0 26 16 2 0 0 0 0 27 16 1 0 0 0 0 28 7 1 0 0 0 0 28 14 1 0 0 0 0 9 29 1 1 0 0 0 10 30 1 1 0 0 0 31 11 1 0 0 0 0 32 14 1 0 0 0 0 M END > M2MDB000904 > M2MDB > [H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C(Br)=CC=CC1([H])O)C(O)=NCC(O)=O)C(O)=O > InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,14?/m0/s1 > BYHFLDCNLZPMDY-PXAOEZFJSA-N > C16H22BrN3O7S > 480.331 > 479.03618341 > 10 > 42.6633360354366 > 0 > 6 > 0 > 0 > (2S)-2-amino-4-{[(1R)-2-[(2-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid > -1.56 > -2.6888367210202864 > -3.71 > 0 > 1 > -2 > 3.181807203569584 > 1.8502903952096137 > 9.537685350111774 > 186.02999999999997 > 106.875 > 11 > 0 > 9.26e-02 g/l > C16H22brN3O7S > 0 > ECMDB20055 > 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene $$$$