Mrv0541 08131209212D 35 36 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 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 8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 H 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 2 1 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 11 3 2 0 0 0 0 11 5 1 0 0 0 0 12 4 2 0 0 0 0 12 11 1 0 0 0 0 13 6 1 0 0 0 0 14 10 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 9 1 0 0 0 0 18 12 1 0 0 0 0 18 15 1 0 0 0 0 19 14 1 0 0 0 0 20 13 1 0 0 0 0 13 21 1 1 0 0 0 22 9 1 4 0 0 0 22 19 2 0 0 0 0 14 23 1 1 0 0 0 23 16 2 0 0 0 0 16 24 1 4 0 0 0 25 17 2 0 0 0 0 26 17 1 0 0 0 0 18 27 1 1 0 0 0 28 19 1 0 0 0 0 29 20 2 0 0 0 0 30 20 1 0 0 0 0 31 10 1 0 0 0 0 15 31 1 6 0 0 0 13 32 1 1 0 0 0 14 33 1 1 0 0 0 15 34 1 1 0 0 0 18 35 1 6 0 0 0 M END > M2MDB000853 > M2MDB > [H][C@](N)(CCC(O)=N[C@@]([H])(CS[C@]1([H])C=CC2=CC=CC=C2[C@@]1([H])O)C(O)=NCC(O)=O)C(O)=O > InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15+,18+/m0/s1 > HBBDHJOSZGOTBV-OIPACUDHSA-N > C20H25N3O7S > 451.493 > 451.141320859 > 10 > 44.9464238121413 > 0 > 6 > 0 > 0 > (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid > -1.59 > -1.6553662749297318 > -3.89 > 0 > 2 > -2 > 3.6310477474779166 > 1.95756558107397 > 9.538572683439595 > 186.02999999999997 > 114.10319999999996 > 11 > 0 > 5.76e-02 g/l > (2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid > 0 > ECMDB20004 > (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene $$$$