6323367 -OEChem-04252409172D 117120 0 1 0 0 0 0 0999 V2000 7.9183 3.3924 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 5.8973 -0.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2727 4.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7085 9.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2237 5.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1248 8.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 2.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3790 3.4186 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 7.9232 4.7173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5293 3.4186 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 7.1945 1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9173 4.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7154 5.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7154 1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9491 2.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 5.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 4.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6331 5.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8365 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2768 1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3980 6.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4297 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2452 5.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8365 2.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4485 6.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 2.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -0.1761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6322 4.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9736 7.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9297 -0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6350 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8558 7.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 4.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2975 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5546 4.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5532 7.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 4.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3503 4.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1288 8.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 -3.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 -4.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 -4.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 -5.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 -5.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -6.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -7.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 -8.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 -9.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -10.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 -9.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0696 5.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0947 1.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 1.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8068 5.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9674 5.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1767 4.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4109 6.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4823 7.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3928 -0.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 -0.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4667 0.0763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2617 1.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0082 2.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 7.4095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4883 7.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 6.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 2.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 5.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 -1.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 -0.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2194 3.6227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0100 3.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1159 8.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 7.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 -0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 -1.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -2.2447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 4.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 3.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7312 -2.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7660 4.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0653 10.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 -4.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -2.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 -4.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.5961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -3.6516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 -4.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 -6.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -5.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -6.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -7.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -7.7284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -9.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -7.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 -8.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -8.9824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -9.8288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -10.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 -10.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -10.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 -9.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 -8.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31 2 1 6 0 0 0 2 88 1 0 0 0 0 3 44 1 0 0 0 0 3 94 1 0 0 0 0 4 45 1 0 0 0 0 4 95 1 0 0 0 0 5 44 2 0 0 0 0 6 45 2 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 23 2 0 0 0 0 12 20 2 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 21 2 0 0 0 0 15 27 1 0 0 0 0 16 26 2 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 29 2 0 0 0 0 18 26 1 0 0 0 0 18 30 2 0 0 0 0 19 25 2 0 0 0 0 19 31 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 22 27 2 0 0 0 0 22 32 1 0 0 0 0 23 62 1 0 0 0 0 24 28 2 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 63 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 31 64 1 0 0 0 0 32 40 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 41 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 43 2 0 0 0 0 38 81 1 0 0 0 0 39 42 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 44 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 41 45 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 46 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 46 47 2 0 0 0 0 46 93 1 0 0 0 0 47 48 1 0 0 0 0 47 96 1 0 0 0 0 48 49 1 0 0 0 0 48 97 1 0 0 0 0 48 98 1 0 0 0 0 49 50 1 0 0 0 0 49 99 1 0 0 0 0 49100 1 0 0 0 0 50 51 2 0 0 0 0 50101 1 0 0 0 0 51 52 1 0 0 0 0 51102 1 0 0 0 0 52 53 1 0 0 0 0 52103 1 0 0 0 0 52104 1 0 0 0 0 53 54 1 0 0 0 0 53105 1 0 0 0 0 53106 1 0 0 0 0 54 55 2 0 0 0 0 54107 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 56108 1 0 0 0 0 57109 1 0 0 0 0 57110 1 0 0 0 0 57111 1 0 0 0 0 58112 1 0 0 0 0 58113 1 0 0 0 0 58114 1 0 0 0 0 59115 1 0 0 0 0 59116 1 0 0 0 0 59117 1 0 0 0 0 M CHG 3 1 2 8 -1 10 -1 M END > 6323367 > 1 > 2030 > 9 > 3 > 18 > AAADcfB/uAAAAAAgAAAAAAAAAAAAAWIECAAgQIEAAAAAAECBgAAAHgAACAAADRyhngICiJIIEgCoAyTyTACCgCAhAiAImCEwRJgINHLAkZGEUAhmwADI2AeYWQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > ferrous;3-[18-(2-carboxyethyl)-8-[(1S,4Z,8Z,12E)-1-hydroxy-13,14-dimethyl-pentadeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-13-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid > 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(1S,4Z,8Z,12E)-1-hydroxy-13,14-dimethylpentadeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid;iron(2+) > 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(1S,4Z,8Z,12E)-1-hydroxy-13,14-dimethylpentadeca-4,8,12-trienyl]-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) > 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(1S,4Z,8Z,12E)-1-hydroxy-13,14-dimethylpentadeca-4,8,12-trienyl]-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) > 3-[8-[(1S,4Z,8Z,12E)-13,14-dimethyl-1-oxidanyl-pentadeca-4,8,12-trienyl]-13-ethenyl-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) > ferrous;3-[18-(2-carboxyethyl)-8-[(1S,4Z,8Z,12E)-1-hydroxy-13,14-dimethyl-pentadeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-13-vinyl-porphine-21,23-diid-2-yl]propionic acid > InChI=1S/C49H60N4O5.Fe/c1-9-35-31(5)40-27-45-49(46(54)20-18-16-14-12-10-11-13-15-17-19-30(4)29(2)3)34(8)41(53-45)25-38-32(6)36(21-23-47(55)56)43(51-38)28-44-37(22-24-48(57)58)33(7)39(52-44)26-42(35)50-40;/h9,11,13-14,16,19,25-29,46,54H,1,10,12,15,17-18,20-24H2,2-8H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b13-11-,16-14-,30-19+,38-25?,39-26?,40-27?,41-25?,42-26?,43-28?,44-28?,45-27?;/t46-;/m0./s1 > MSDQYARVLRSHGB-HQRZMRPPSA-L > 838.375657 > C49H58FeN4O5 > 838.9 > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C(CCC=CCCC=CCCC=C(C)C(C)C)O)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2] > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)[C@H](CC/C=C\CC/C=C\CC/C=C(\C)/C(C)C)O)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2] > 122 > 838.375657 > 0 > 59 > 1 > 0 > 3 > 0 > 0 > 2 > -1 > 1 10 6 1 7 6 1 8 6 1 9 6 > 1 5 255 > 10 17 8 10 18 8 11 23 8 12 20 8 12 22 8 13 20 8 14 21 8 15 21 8 15 27 8 16 26 8 17 23 8 17 29 8 18 26 8 18 30 8 31 2 6 22 27 8 29 30 8 7 11 8 7 14 8 8 12 8 8 15 8 9 13 8 9 16 8 $$$$