Mrv1652306242117273D 51 52 0 0 0 0 999 V2000 -6.6092 1.7945 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 2.4091 0.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 1.5669 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 1.0646 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3055 1.3656 -2.2341 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8623 2.0316 -3.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 0.2097 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 -0.2668 -2.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -0.1444 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 0.3982 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 0.0859 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 -0.7361 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -1.1587 2.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -0.6583 3.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 -1.2897 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 -2.2593 0.2089 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9525 -1.5591 -1.1468 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -0.3658 -0.2203 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4726 -0.5445 -0.3383 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0708 -0.2139 -1.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2791 0.5491 -1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1251 1.0918 -2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6996 0.8244 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 -1.8955 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8779 -2.4835 -0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -2.4807 1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -0.9498 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 -1.5376 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 1.2523 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 1.7528 2.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4134 2.4944 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1187 0.9670 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2329 1.2363 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8101 0.3702 -2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 1.9597 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 2.3611 -3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 0.5434 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 -1.3235 4.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 0.3815 4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -0.4169 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 -3.2191 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -2.4620 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 -0.3757 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 0.6717 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 0.1682 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 -0.4722 -2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5075 2.1459 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0854 0.4740 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 1.0724 -3.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 -3.3543 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 -1.0750 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 15 27 2 0 0 0 0 27 28 1 0 0 0 0 10 29 1 0 0 0 0 29 30 2 0 0 0 0 29 3 1 0 0 0 0 27 9 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 1 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > NP0016263 > NP-MRD > [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SC([H])([H])C1=C(O[H])C2=C(C([H])=C1OC([H])([H])[H])C(=O)C(OC([H])([H])[H])=C(C2=O)C([H])([H])O[H] > InChI=1S/C19H21NO9S/c1-8(22)20-12(19(26)27)7-30-6-11-13(28-2)4-9-14(16(11)24)15(23)10(5-21)18(29-3)17(9)25/h4,12,21,24H,5-7H2,1-3H3,(H,20,22)(H,26,27)/t12-/m0/s1 > PGMKDNCWQLCJOK-LBPRGKRZSA-N > C19H21NO9S > 439.44 > 439.093702434 > 9 > 51 > 43.80487772153388 > 1 > 4 > 0 > 1 > (2R)-2-acetamido-3-({[1-hydroxy-7-(hydroxymethyl)-3,6-dimethoxy-5,8-dioxo-5,8-dihydronaphthalen-2-yl]methyl}sulfanyl)propanoic acid > 0.72 > -0.28482379133333313 > -3.40 > 0 > 2 > -1 > 7.80713883411099 > 3.0221976258887575 > -1.9953513697871683 > 159.46 > 108.39989999999997 > 9 > 1 > 1.73e-01 g/l > (2R)-2-acetamido-3-({[1-hydroxy-7-(hydroxymethyl)-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl]methyl}sulfanyl)propanoic acid > 0 > NP0016263 > Fibrostatin F $$$$