41 45 0 0 1 0 0 0 0 0999 V2000 27.3022 -22.7524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5623 -23.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1121 -23.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3022 -21.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7524 -22.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5623 -24.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 -22.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4923 -20.6523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.9425 -23.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7319 -23.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 -21.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1326 -22.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5418 -22.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3227 -23.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1326 -21.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3517 -23.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0916 -22.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3517 -24.9926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9715 -23.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0916 -21.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3022 -17.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4923 -16.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1121 -16.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3022 -18.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4923 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7524 -17.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 -17.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1121 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1121 -19.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4923 -19.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3022 -14.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7524 -14.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7524 -18.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9425 -16.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 -18.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6619 -16.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9425 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7319 -19.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4718 -17.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4718 -18.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9425 -19.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 7 10 1 0 0 0 7 11 2 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 12 14 1 0 0 0 12 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 18 1 6 0 0 17 19 1 0 0 0 17 20 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 2 0 0 0 22 26 1 0 0 0 23 27 2 0 0 0 23 28 1 0 0 0 24 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 26 34 2 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 32 37 2 0 0 0 35 38 1 0 0 0 36 39 2 0 0 0 38 40 2 0 0 0 28 31 2 0 0 0 29 35 2 0 0 0 30 33 1 0 0 0 34 37 1 0 0 0 39 40 1 0 0 0 33 41 1 0 0 0 30 8 1 0 0 0 M END > CHEBI:34374 > 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene > 2 > 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene > C30H29N3O7S > 575.634 > 575.17262 > 0 > N[C@@H](CCC(=O)N[C@@H](CSC1C(O)c2cccc3ccc4c5ccccc5cc1c4c23)C(=O)NCC(O)=O)C(O)=O > InChI=1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,27?,28?/m0/s1 > PZXCOGFLSNREMF-SUZCJKPRSA-N > C14855 $$$$