Mrv0541 08131209212D 35 36 0 0 0 0 999 V2000 -0.7145 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 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 -2.1434 5.3625 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 6.6000 0.0000 C 0 0 0 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 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 -1.4289 4.9500 0.0000 C 0 0 2 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 2 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 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 -1.4289 4.1250 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 -2.1434 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.7750 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 15 24 1 6 0 0 0 16 25 1 4 0 0 0 26 17 2 0 0 0 0 27 17 1 0 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 18 31 1 1 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 > M2MDB000852 > M2MDB > [H][C@](N)(CCC(O)=N[C@@]([H])(CS[C@]1([H])C2=CC=CC=C2C=C[C@@]1([H])O)C(O)=NCC(O)=O)C(O)=O > InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(25)23-14(19(28)22-9-17(26)27)10-31-18-12-4-2-1-3-11(12)5-7-15(18)24/h1-5,7,13-15,18,24H,6,8-10,21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t13-,14-,15+,18+/m0/s1 > UWBZAZWPTVBBEL-OIPACUDHSA-N > C20H25N3O7S > 451.493 > 451.141320859 > 10 > 44.998077996752514 > 0 > 6 > 0 > 0 > (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(1R,2R)-2-hydroxy-1,2-dihydronaphthalen-1-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid > -1.59 > -1.6711648715767475 > -3.89 > 0 > 2 > -2 > 3.5552857881517927 > 1.9619963685797543 > 9.538964729742805 > 186.02999999999997 > 114.10319999999997 > 11 > 0 > 5.81e-02 g/l > (2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(1R,2R)-2-hydroxy-1,2-dihydronaphthalen-1-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid > 0 > ECMDB20003 > (1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene $$$$