Mrv1652306212100083D 59 59 0 0 0 0 999 V2000 5.4843 2.6304 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 1.9236 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 0.9785 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 2.4128 1.6392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 3.4948 2.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 1.8325 1.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9925 2.5919 0.3075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4366 2.0838 0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5757 0.6084 -0.3490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0299 0.1345 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 0.6047 0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 -0.9903 -0.8577 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -1.8284 -1.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1305 -2.8692 -2.4001 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2987 -3.9289 -3.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2322 -4.6216 -2.2949 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9366 -3.7903 -2.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -3.9998 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -4.8215 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -3.0332 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -2.6908 -2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 -3.3343 -3.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 -1.5908 -2.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2744 -0.2764 -2.7384 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1920 0.2652 -1.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -0.9197 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -1.2989 -3.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 0.3125 -1.7476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 1.1729 -2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4594 3.6772 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5634 2.5725 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3634 2.1512 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 4.2476 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 0.7897 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 1.8472 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 3.6512 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 2.5727 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 2.2544 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 2.7219 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -0.0449 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -1.3439 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -2.3138 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -3.4032 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -2.3518 -3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 -3.4901 -4.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -4.6936 -3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -5.5326 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -4.9132 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -3.0550 -2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 -2.5799 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 -2.6704 -4.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -4.2911 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 -3.5466 -3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -1.4232 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6871 -1.9109 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 -0.4115 -3.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 0.4618 -2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 0.4759 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 0.5990 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 23 24 1 0 0 0 0 10 9 1 0 0 0 0 24 25 1 0 0 0 0 14 15 1 0 0 0 0 9 8 1 0 0 0 0 10 12 1 0 0 0 0 8 7 1 0 0 0 0 15 16 1 0 0 0 0 7 6 1 0 0 0 0 9 28 1 0 0 0 0 6 4 1 0 0 0 0 16 17 1 0 0 0 0 4 2 1 0 0 0 0 28 26 1 0 0 0 0 2 1 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 26 13 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 26 27 2 0 0 0 0 13 12 1 0 0 0 0 10 11 2 0 0 0 0 20 21 2 0 0 0 0 4 5 1 0 0 0 0 2 3 2 0 0 0 0 21 23 1 0 0 0 0 28 29 1 0 0 0 0 9 40 1 1 0 0 0 13 42 1 1 0 0 0 12 41 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 20 50 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 5 33 1 0 0 0 0 29 59 1 0 0 0 0 M END > NP0039808 > NP-MRD > [H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N(O[H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])O[H] > InChI=1S/C18H30N4O7/c1-12(7-10-23)11-16(25)19-8-3-5-14-18(27)22(29)15(17(26)20-14)6-4-9-21(28)13(2)24/h11,14-15,23,28-29H,3-10H2,1-2H3,(H,19,25)(H,20,26)/b12-11+/t14-,15-/m0/s1 > XFTHGTMJVXVDKR-NOQIOLJMSA-N > C18H30N4O7 > 414.459 > 414.211449322 > 7 > 59 > 41.91649889784401 > 1 > 5 > 0 > 0 > (2E)-5-hydroxy-N-{3-[(2S,5S)-4-hydroxy-5-[3-(N-hydroxyacetamido)propyl]-3,6-dioxopiperazin-2-yl]propyl}-3-methylpent-2-enamide > -0.34 > -2.2004676283333335 > -2.40 > 0 > 1 > 0 > 8.483844468883264 > 7.5948160146649775 > -0.11007847763067946 > 159.51000000000002 > 103.56689999999998 > 11 > 1 > 1.64e+00 g/l > (2E)-5-hydroxy-N-{3-[(2S,5S)-4-hydroxy-5-[3-(N-hydroxyacetamido)propyl]-3,6-dioxopiperazin-2-yl]propyl}-3-methylpent-2-enamide > 0 > NP0039808 > NBRI 16716C $$$$