444125 -OEChem-05132403302D 81 84 0 1 0 0 0 0 0999 V2000 7.1394 0.8174 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 6.4644 5.4660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 0.1369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 -5.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4441 -4.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5808 -0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5381 -1.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1772 -0.4922 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 7.1445 2.1809 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 8.6428 0.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7098 0.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6658 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3618 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3944 -1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6560 3.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 2.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6330 3.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2586 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0632 4.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9369 -0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2294 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1427 0.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 -0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 2.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 2.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 1.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1427 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -2.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 4.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9412 -0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -0.2496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8575 -3.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 4.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9384 1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8618 0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -1.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6602 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7747 -3.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6865 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 5.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3751 -1.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -1.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 2.9735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3208 2.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5988 -2.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -3.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6012 -3.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7156 4.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5656 5.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 4.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4876 -0.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2787 -0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3413 -3.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4295 -4.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 5.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 4.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 3.8232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3139 1.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 2.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5629 2.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 2.4318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 2.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 1.4450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3153 0.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5242 0.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 -1.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1572 -1.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0969 5.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -5.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0759 -0.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 0 0 0 2 78 1 0 0 0 0 3 37 1 0 0 0 0 3 79 1 0 0 0 0 4 44 1 0 0 0 0 4 80 1 0 0 0 0 5 44 2 0 0 0 0 6 45 1 0 0 0 0 6 81 1 0 0 0 0 7 45 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 23 2 0 0 0 0 10 31 1 0 0 0 0 11 25 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 26 2 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 38 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 39 1 6 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 32 2 0 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 50 1 0 0 0 0 27 33 2 0 0 0 0 27 37 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 42 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 43 1 6 0 0 0 37 61 1 0 0 0 0 38 44 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 45 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 M CHG 3 1 2 8 -1 9 -1 M END > 444125 > 1 > 1600 > 10 > 4 > 8 > AAADcfB/uABgAAAgAAAAAAAAAAAAAWIECAAAAAAAAAAAAACBgAAAHgQACAAADAiF3gCCiJIIEgSoAyTyTACCgCAhAiAAmCEwRJgIIHLAkJGEQAhkgADIyAeYWQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > ferrous;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-bis[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid > 3-[18-(2-carboxyethyl)-7,12-bis[(1S)-1-mercaptoethyl]-3,8,13,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid;iron(2+) > 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-bis[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) > 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-bis[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) > 3-[18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) > ferrous;3-[18-(2-carboxyethyl)-7,12-bis[(1S)-1-mercaptoethyl]-3,8,13,17-tetramethyl-porphine-21,23-diid-2-yl]propionic acid > InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/t19-,20-;/m0./s1 > XSWPXBWSKQRBRZ-FKLPMGAJSA-L > 684.152734 > C34H36FeN4O4S2 > 684.7 > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)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@H](C)S)C)[C@H](C)S)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2] > 103 > 684.152734 > 0 > 45 > 2 > 0 > 0 > 0 > 0 > 2 > -1 > 1 8 6 1 9 6 > 1 5 255 > 10 23 8 10 31 8 11 25 8 11 30 8 12 13 8 12 22 8 13 18 8 14 16 8 14 28 8 15 18 8 15 26 8 16 19 8 17 19 8 17 29 8 21 39 6 22 23 8 25 26 8 28 30 8 29 31 8 37 43 6 8 12 8 8 15 8 9 14 8 9 17 8 $$$$